Help with Intel compilation
Barry Moore
moor... at gmail.com
Mon Jan 29 15:15:23 UTC 2018
Hello All,
I will preface this by stating I am not a CP2K user. I support CP2K users.
I have compiled CP2K a few times using the toolchain style with all of the
plugins (4.1, 5.1 w/ Intel MKL 2017.1.132). I have found that if I use Intel
MKL 2017.3.196 neither version 4.1 nor 5.1 passes regression tests. Anyway,
recently a
student showed me some scaling plots and they are atrocious. I need to
reconcile this because the major users at our center are all using CP2K and
I
am basically throwing away computer time on one of our busiest resources.
So, I built an arch file starting from Linux-x86-64-intel-mic.psmp
(`h2p.psmp`
attached). I ignored ACC & MIC stuff and tried to simplify the MKL section.
I installed libxc and libint by modifying the toolchain scripts
(scripts attached). Finally, I attach the regression log
(`cp2k-regtest-5.1.log`). Any help is appreciated.
Thanks,
Barry
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*************************** testing started ******************************
started on Fri Jan 26 09:56:57 EST 2018
checking version 2018-01-26T09:56:57-0500
configuration: h2p-popt
regtesting location summary file: /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/summary.txt
regtesting location error_summary file: /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/error_summary
regtesting location memory_summary file: /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/memory_summary
regtesting location output dir: /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57
regtesting location last dir: /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/LAST-h2p-popt
---------------------------- Settings ------------------------------------
maxtasks = 12
numprocs = 12
OMP_NUM_THREADS = 1
cp2k_run_prefix = mpiexec -np 12
cp2k_run_postfix =
cp2k_prefix = mpiexec -np 12 /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1//exe/h2p/cp2k.popt
cp2k_postfix =
cp2k_version = popt
dir_triplet = h2p
job_max_time = 1800
emptycheck = NO
leakcheck = NO
doretest = no
nosvn = nosvn
nobuild = nobuild
quick = quick
noreset = reset
skiptest = noskiptest
do_unit_test = yes
farming = no
svndate = 2018-01-26T09:56:57-0500
--------------------------- SVN ------------------------------------------
No SVN updating
--------------------------- Preparations ---------------------------------
Quick testing, no realclean
No build, continue regression testing
------------------------ regtesting cp2k ---------------------------------
------------------------- dynamic libraries linked -----------------------
ldd /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1//exe/h2p/cp2k.popt :
linux-vdso.so.1 => (0x00007ffc00880000)
libiomp5.so => /ihome/crc/install/intel/2017.1.132/compilers_and_libraries_2017.1.132/linux/compiler/lib/intel64/libiomp5.so (0x00007f0238e44000)
libpthread.so.0 => /usr/lib64/libpthread.so.0 (0x00007f0238c1a000)
libm.so.6 => /usr/lib64/libm.so.6 (0x00007f0238917000)
libdl.so.2 => /usr/lib64/libdl.so.2 (0x00007f0238713000)
libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x00007f023840b000)
libmpifort.so.12 => /ihome/crc/install/intel/2017.1.132/compilers_and_libraries_2017.1.132/linux/mpi/intel64/lib/libmpifort.so.12 (0x00007f0238061000)
libmpi.so.12 => /ihome/crc/install/intel/2017.1.132/compilers_and_libraries_2017.1.132/linux/mpi/intel64/lib/libmpi.so.12 (0x00007f023734a000)
librt.so.1 => /usr/lib64/librt.so.1 (0x00007f0237142000)
libc.so.6 => /usr/lib64/libc.so.6 (0x00007f0236d7e000)
libgcc_s.so.1 => /usr/lib64/libgcc_s.so.1 (0x00007f0236b68000)
/lib64/ld-linux-x86-64.so.2 (0x00007f02391e9000)
--------------------------------------------------------------------------
Copying tests into working directory ... done!
CP2K supports: cp2kflags: libint fftw3 libxc parallel mpi3 scalapack libderiv_max_am1=5 libint_max_am=6
Skipping QS/regtest-cdft-3 : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24
Skipping Fist/regtest-5-vib : missing required feature : mpiranks==1||mpiranks==2||mpiranks==4
Skipping QS/regtest-pexsi : missing required feature : pexsi
Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8
Skipping QS/regtest-ot-1-vib : missing required feature : mpiranks==1||mpiranks==2||mpiranks==4
Skipping QS/regtest-elpa-qr : missing required feature : elpa_qr
Skipping QS/regtest-elpa-qr : missing required feature : mpiranks==1||mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==8
Skipping QS/regtest-elpa : missing required feature : elpa
Skipping QS/regtest-elpa : missing required feature : mpiranks==1||mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==8||mpiranks==16
Skipping Fist/regtest-quip : missing required feature : quip
Skipping Fist/regtest-plumed2 : missing required feature : plumed2
Starting unit test in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/test/UNIT/libcp2k_unittest (1 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/UNIT/libcp2k_unittest
libcp2k_unittest - RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/UNIT/libcp2k_unittest (1 of 215) done in 1.00 sec
Starting unit test in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/test/UNIT/dbcsr_unittest (2 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/UNIT/dbcsr_unittest
dbcsr_unittest - OK ( 11.00 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/UNIT/dbcsr_unittest (2 of 215) done in 11.00 sec
Starting unit test in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/test/UNIT/dbcsr_tensor_unittest (3 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/UNIT/dbcsr_tensor_unittest
dbcsr_tensor_unittest - OK ( 1.00 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/UNIT/dbcsr_tensor_unittest (3 of 215) done in 1.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Pimd (4 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Pimd
h2o_pint_fist_nose.inp 1.072113287071803E-002 OK ( 0.41 sec)
h2o_pint_fist_nose_restart.inp 1.072368583562947E-002 OK ( 0.77 sec)
h2o_pint_qs_nve.inp 1175.96545279167 WRONG RESULT TEST 9
h2o_pint_qs_nose.inp 48.6441945967561 WRONG RESULT TEST 9
h2o_pint_qs_nose_restart.inp 49.8862457744211 WRONG RESULT TEST 9
h2o_pint_exact_harm.inp 2.852615918217834E-003 OK ( 0.24 sec)
h2o_pint_rpmd.inp 1.150348772527789E-002 OK ( 0.37 sec)
he32_only.inp -1.980425241364372E-005 RUNTIME FAIL
he32_only_restart.inp RUNTIME FAIL
water-in-helium.inp 1.071147196405304E-003 RUNTIME FAIL
water-in-helium-restart.inp RUNTIME FAIL
water-in-helium-lastforce.inp 1.071057125657661E-003 RUNTIME FAIL
water-micro-helium.inp 1.071117218437293E-003 RUNTIME FAIL
w512_pint_nose.inp 9.40128048514925 WRONG RESULT TEST 9
w512_pint_gle.inp -3.74143908303683 WRONG RESULT TEST 9
w512_pint_pile.inp 0.157474545340126 WRONG RESULT TEST 9
w512_pint_piglet.inp 74.2293164904547 OK ( 8.44 sec)
centroid_velocity_init.inp 0.329997519912023 OK ( 0.72 sec)
he32_density.inp -6.816703135158994E-005 OK ( 2.36 sec)
he32_only_worm.inp 2.47714015530148 RUNTIME FAIL
he32_only_worm_restart.inp RUNTIME FAIL
water-in-helium-worm.inp -4.867988956989692E-004 RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Pimd (4 of 215) done in 33.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mp2-grad (5 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mp2-grad
H2O_grad_mme.inp -40.386043361441438 WRONG RESULT TEST 11
H2O_grad_gpw.inp -40.386198175756817 WRONG RESULT TEST 11
H2_H2_no_freeHFX.inp -5.119672866337865 WRONG RESULT TEST 11
O2_dyn.inp -67.674709982157722 WRONG RESULT TEST 11
O2_dyn_mme.inp 0.45722394 WRONG RESULT TEST 72
CH3_dyn_screen.inp -17.151200522421124 WRONG RESULT TEST 11
MOM_MP2_geoopt.inp -26.816818296649512 WRONG RESULT TEST 11
H2O_MD_mme.inp -37.813865299348791 WRONG RESULT TEST 11
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mp2-grad (5 of 215) done in 50.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-kp-2 (6 of 215)
awk: cmd. line:1: (FILENAME=- FNR=1) fatal: division by zero attempted
awk: cmd. line:1: (FILENAME=- FNR=1) fatal: division by zero attempted
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-kp-2
Ar_1.inp - RUNTIME FAIL
Ar_2.inp -1147.84560381086203 WRONG RESULT TEST 1
Ar_3.inp -1147.56411713744774 WRONG RESULT TEST 1
Al_1_4.inp -18.71075933717295 WRONG RESULT TEST 1
H_sym.inp - OK ( 0.73 sec)
cc1.inp 546838.76342207053676 WRONG RESULT TEST 1
cc2.inp 1184989.85052826185711 WRONG RESULT TEST 1
C_bs.inp ************************* WRONG RESULT TEST 1
C_band1.inp 289.22569293160058 WRONG RESULT TEST 1
C_band2.inp 289.22569293160058 WRONG RESULT TEST 1
C_band3.inp ************************* WRONG RESULT TEST 1
ccn1.inp 12.8455 OK ( 1.38 sec)
ccn2.inp 12.8456 OK ( 2.54 sec)
ccn3.inp 3.7586 OK ( 0.64 sec)
ccn4.inp 3.7586 OK ( 1.21 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-kp-2 (6 of 215) done in 65.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-pao-2 (7 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-pao-2
H2O_ref.inp -21.313953592605728 WRONG RESULT TEST 11
H2O_pao_exp.inp -21.308501724849144 WRONG RESULT TEST 11
H2O_pao_fock.inp -21.314375673864419 WRONG RESULT TEST 11
H2O_pao_rotinv.inp -21.164897156131026 WRONG RESULT TEST 11
H2O_pao_eq_prim.inp -21.313958060990480 WRONG RESULT TEST 11
H2O_pao_gth.inp -21.307183238074572 WRONG RESULT TEST 11
H2O_pao_exp_cluster.inp -21.308579403411201 WRONG RESULT TEST 11
H2O_pao_exp_cluster_sp.inp RUNTIME FAIL
H2O_pao_exp_sp.inp RUNTIME FAIL
H2O_pao_exp_cluster_MD.inp RUNTIME FAIL
H2O_pao_exp_hybrid.inp -21.314617949904189 WRONG RESULT TEST 11
H2O_pao_fock_hybrid.inp -21.313945393504142 WRONG RESULT TEST 11
H2O_pao_rotinv_hybrid.inp -20.754747552133569 WRONG RESULT TEST 11
H2O_pao_gth_hybrid.inp -21.292928549632958 WRONG RESULT TEST 11
H2O_ref2.inp -21.146881863067954 WRONG RESULT TEST 11
H2O_pao_rotinv_restart.inp -21.008405922177445 WRONG RESULT TEST 11
H2O_pao_check_grad.inp - OK ( 6.37 sec)
H2O_pao_mixing.inp -45.246111552434911 WRONG RESULT TEST 11
H2O_pao_minimal.inp -18.331100373343503 WRONG RESULT TEST 11
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-pao-2 (7 of 215) done in 753.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-tddfpt-2 (8 of 215)
awk: cmd. line:1: (FILENAME=- FNR=1) fatal: division by zero attempted
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-tddfpt-2
ch2o_pbe_rks_s_tddfpt.inp -104.46110 WRONG RESULT TEST 68
ch2o_pbe_rks_t_tddfpt.inp -107.47738 WRONG RESULT TEST 68
ch2o_pbe0_rks_s_tddfpt.inp 1.00826 WRONG RESULT TEST 68
ch2o_pbe0_rks_t_tddfpt.inp 1.00766 WRONG RESULT TEST 68
ch2o_pbe0_rks_s_tddfpt_admm.inp 1.52892 WRONG RESULT TEST 68
ch2o_pbe0_rks_s_tddfpt_admm2.inp -302.01442 WRONG RESULT TEST 68
no_pbe_uks_d_tddfpt.inp *********** WRONG RESULT TEST 68
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-tddfpt-2 (8 of 215) done in 31.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-p-efield (9 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-p-efield
H2O-field-gopt.inp -70.94015386529547 WRONG RESULT TEST 1
H2O-field-gopt-lsd.inp -57.99060981635044 WRONG RESULT TEST 1
H2O-field.inp -56.18467594235010 WRONG RESULT TEST 1
H2O-field-lsd.inp -69.08447181261867 WRONG RESULT TEST 1
HF-field.inp -64.22305282916113 WRONG RESULT TEST 1
HF-field-gopt.inp -64.24135692556017 WRONG RESULT TEST 1
HF-field-debug.inp - RUNTIME FAIL
HF-dfilter-debug.inp - RUNTIME FAIL
HF-dfield-gopt.inp -64.24099988797595 WRONG RESULT TEST 1
HF-dfield.inp -64.22139826010473 WRONG RESULT TEST 1
HF-dfield-debug.inp - RUNTIME FAIL
HF-loc-field.inp -64.23130966530866 WRONG RESULT TEST 1
HF-loc-field-gopt.inp -64.25079441483248 WRONG RESULT TEST 1
HF-loc-field-debug.inp - RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-p-efield (9 of 215) done in 78.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mp2-stress (10 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mp2-stress
H2O_stress_an.inp -1.46296287E+02 RUNTIME FAIL
H2O_stress_numdiag_mme.inp RUNTIME FAIL
H2_stress_num.inp RUNTIME FAIL
H2_stress_num_mme.inp RUNTIME FAIL
CH3_stress_an.inp -2.33339892E+00 WRONG RESULT TEST 31
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mp2-stress (10 of 215) done in 19.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ri-rpa (11 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ri-rpa
RI_RPA_H2O.inp -43.318398876713523 WRONG RESULT TEST 11
RI_RPA_H2O_overlap_metric.inp -43.310770791793246 WRONG RESULT TEST 11
RI_RPA_CH3.inp -17.283554036801860 WRONG RESULT TEST 11
RI_RPA_H2O_SYRK.inp -43.318398876713523 WRONG RESULT TEST 11
RI_RPA_minimax_H_atom.inp -1.596625435983252 WRONG RESULT TEST 11
RI_RPA_H2O_minimax.inp -43.318396243354989 WRONG RESULT TEST 11
RI_RPA_H2O_im_time_minimax.inp -43.310713001594195 WRONG RESULT TEST 11
RI_RPA_H2O_PBE0.inp -43.326846294902822 WRONG RESULT TEST 11
RI_RPA_H2O_PBE0_ADMM1.inp -43.326926170503057 WRONG RESULT TEST 11
RI_RPA_H2O_Obara_Saika.inp -43.318380583593886 WRONG RESULT TEST 11
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ri-rpa (11 of 215) done in 19.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-kg (12 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-kg
H2_MD.inp -4.486422737430536 WRONG RESULT TEST 11
H2_MD-2.inp -5.030064099900081 WRONG RESULT TEST 11
H2_MD-3.inp -3.581954801861717 WRONG RESULT TEST 11
H2-libxc.inp -5.243273145463748 WRONG RESULT TEST 11
H2-libxc-ot.inp -5.274402334213727 WRONG RESULT TEST 11
H2-libxc-diag.inp -5.238272296426834 WRONG RESULT TEST 11
geo-phase-1.inp -2.952162018977671 WRONG RESULT TEST 11
geo-phase-2.inp - OK ( 0.03 sec)
H2_KG-1.inp -6.904894315044292 WRONG RESULT TEST 11
H2_KG-2.inp -6.620538328736028 WRONG RESULT TEST 11
H2_H2O-xcLC.inp RUNTIME FAIL
H2_H2O-xcLLP.inp RUNTIME FAIL
H2_H2O-xcPW86.inp RUNTIME FAIL
H2_H2O-xcPW91.inp RUNTIME FAIL
H2_H2O-xcT92.inp RUNTIME FAIL
H2_H2O-xcLLP_ec.inp RUNTIME FAIL
H2_H2O_ks.inp RUNTIME FAIL
H2_H2O_lsks.inp RUNTIME FAIL
H2_H2O_ec.inp -674.6554912876 WRONG RESULT TEST 66
H2_H2O_ecprim.inp -141.6718763493 WRONG RESULT TEST 66
2H2O_ecmao.inp -90.5233032399 WRONG RESULT TEST 66
2H2O_ecmao2.inp -75.2643772214 WRONG RESULT TEST 66
H2-none.inp -6.600019088338614 WRONG RESULT TEST 11
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-kg (12 of 215) done in 130.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-4 (13 of 215)
awk: cmd. line:1: (FILENAME=- FNR=1) fatal: division by zero attempted
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-4
H2O-5.inp -57.51421967145908 WRONG RESULT TEST 1
H2O-6.inp -57.39484338366353 WRONG RESULT TEST 1
H2-geo-1.inp -3.18151487555130 WRONG RESULT TEST 1
H2-geo-2.inp -3.28402974685821 WRONG RESULT TEST 1
H2-geo-3.inp -3.31265460938631 WRONG RESULT TEST 1
H2-geo-4.inp -3.29433331478327 WRONG RESULT TEST 1
H2-geo-5.inp -3.58543443747628 RUNTIME FAIL
Cu.inp -51.66805287408399 WRONG RESULT TEST 1
H2O-debug-1.inp ************************* RUNTIME FAIL
H2O-debug-2.inp -16.00183627256370 OK ( 0.82 sec)
H2O-debug-3.inp -15.74262975087415 OK ( 0.62 sec)
H2O-debug-4.inp -15.74262975087415 OK ( 0.72 sec)
C2H4-meta.inp RUNTIME FAIL
test-pdb.inp -259.49789827212851 WRONG RESULT TEST 1
H2O+SC.inp - RUNTIME FAIL
spin_restraint.inp RUNTIME FAIL
H2O-meta_g.inp -14.86600837900859 WRONG RESULT TEST 1
H2O-meta_hydro.inp -98.76425356023017 RUNTIME FAIL
H2O-7.inp -57.39484338366353 RUNTIME FAIL
H2O_wavelet_free.inp -46.96194486739986 WRONG RESULT TEST 1
H2O_wavelet_free2.inp -46.28273964611569 WRONG RESULT TEST 1
H2O_wavelet_XZ.inp -47.52214294731235 WRONG RESULT TEST 1
NO2-EFG-1.inp -0.3906288547086244E+01 WRONG RESULT TEST 19
H2O-8.inp -3.55272263767653 WRONG RESULT TEST 1
H2O-9.inp -12.42967775235751 WRONG RESULT TEST 1
H.inp -1.68948859636713 WRONG RESULT TEST 1
basis_none_1.inp -44.13658271052964 WRONG RESULT TEST 1
basis_none_2.inp -44.11984488882710 WRONG RESULT TEST 1
cell-1.inp RUNTIME FAIL
cell-2.inp RUNTIME FAIL
He3_multi_ddapc.inp ************************* WRONG RESULT TEST 1
N.inp -3.23553476326013 WRONG RESULT TEST 1
N_notfixedMM.inp -3.23598615125319 WRONG RESULT TEST 1
h2o-otdiag.inp 1.95066559134468 WRONG RESULT TEST 1
h2o-diag.inp 1.95010591498176 WRONG RESULT TEST 1
h2o-diag-sub.inp 2.54532553639328 WRONG RESULT TEST 1
h2o-otdiag-lsd.inp 0.56907537436073 WRONG RESULT TEST 1
H2O-extpot.inp -39.667681223398048 WRONG RESULT TEST 11
H-extpot.inp -1.042969908095456 WRONG RESULT TEST 11
H2O-analytic_vee.inp -41.206493253285849 WRONG RESULT TEST 11
H2O-read_cube.inp -41.206499868423641 WRONG RESULT TEST 11
2H2O_meta_welltemp.inp 3.46309703425519 WRONG RESULT TEST 1
ND3_meta_welltemp.inp -7.95300206734663 WRONG RESULT TEST 1
H2O-gapw.inp -46.73502269705155 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-4 (13 of 215) done in 3650.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-8 (14 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-8
bug_ai_moments.inp -2.62027358 WRONG RESULT TEST 39
si8_broy_stm.inp 306031.38981765217613 WRONG RESULT TEST 1
si8_broy_wc.inp 461.5840915306 WRONG RESULT TEST 23
si8_broy_wc_crazy.inp 202.6965199971 WRONG RESULT TEST 23
si8_broy_wc_crazy_ene.inp RUNTIME FAIL
si8_broy_dav_t300.inp -6.76428855201641 WRONG RESULT TEST 1
si8_broy_dav_t300_r.inp 44.31117064285054 WRONG RESULT TEST 1
si8_broy_dav_t5000_r.inp -0.57828961926049 WRONG RESULT TEST 1
si8_broy_dav_t300_lsd.inp 46.99967877029790 WRONG RESULT TEST 1
si8_broy_std_md.inp 2029.50110292694399 WRONG RESULT TEST 1
si8_broy_dav_md.inp 1445.01751936251640 WRONG RESULT TEST 1
si8_broy_davsparse_md.inp 2271.57130862755002 WRONG RESULT TEST 1
si8_broy_ch.inp 117.72262062144100 WRONG RESULT TEST 1
mao_1.inp -13.67904443668307 WRONG RESULT TEST 1
mao_2.inp -13.67904443668307 WRONG RESULT TEST 1
mao_3.inp -13.67904443668307 WRONG RESULT TEST 1
mao_4.inp 8.59228121476388 WRONG RESULT TEST 1
mao_5.inp 10.58635805560368 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-8 (14 of 215) done in 122.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-2-3 (15 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-2-3
hcn_ts.inp -55.7449533285 WRONG RESULT TEST 7
hcn_ts_r.inp -21.6109532053 WRONG RESULT TEST 7
hcn_ts_fix_e.inp 17.2399163134 WRONG RESULT TEST 7
hcn_ts_fix_x.inp 1.2200000000 OK ( 4.44 sec)
hcn_ts_fix_y.inp -0.0003000000 OK ( 4.69 sec)
hcn_ts_fix_z.inp 0.0000000000 OK ( 4.45 sec)
hcn_md.inp -50.60555704198352 WRONG RESULT TEST 1
hcn_meta_coord.inp 16.99808732409178 RUNTIME FAIL
hcn_meta_chaincoord.inp -86.42570392212852 RUNTIME FAIL
hcn_meta_chaincoord_kind.inp -86.42570392212852 RUNTIME FAIL
H2O_meta_pop.inp -17.15519753683267 OK ( 2.82 sec)
H2O_meta_langevin.inp -42.10041778826470 WRONG RESULT TEST 1
Au13ico_mtd.inp -525.80940910427546 WRONG RESULT TEST 1
Au12_rmsd_AB_mtd.inp -361.37855825360293 WRONG RESULT TEST 1
Au12_rmsd_A_mtd.inp 1183.01122676331806 RUNTIME FAIL
H2O-tpss_lsd.inp -38.96469162253413 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-2-3 (15 of 215) done in 3773.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sccs-3 (16 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sccs-3
H2O_sccs_td_cd5.inp -19.30293448855643 WRONG RESULT TEST 1
H2O_sccs_td_cd5_geo_opt.inp -23.11754986112177 RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sccs-3 (16 of 215) done in 1821.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-5 (17 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-5
si8_pmix.inp 1991771728.35571026802063 WRONG RESULT TEST 1
si8_kerker.inp 11761.34876442269524 WRONG RESULT TEST 1
si8_pulay.inp 55.86563149188675 WRONG RESULT TEST 1
si8_broy.inp -7.35039103353960 WRONG RESULT TEST 1
si8_pulay_md.inp 62564453.85532501339912 WRONG RESULT TEST 1
si8_pulay_skip.inp 5633.13521508178019 WRONG RESULT TEST 1
si8_pulay_reduce.inp 55.86563149189040 WRONG RESULT TEST 1
si8_pulay_restore.inp 55.86563149188675 WRONG RESULT TEST 1
si8_pulay_inverse.inp 55.86563149188508 WRONG RESULT TEST 1
si8_pulay_inv_dbcsr.inp 55.86563149977848 WRONG RESULT TEST 1
si8_pulay_off.inp 50.52540653612109 WRONG RESULT TEST 1
si8_pmix_nosmear_mocubes.inp 1991033130.78157544136047 WRONG RESULT TEST 1
si8_pulay_mocubes.inp 55.86563149188675 WRONG RESULT TEST 1
si7c_kerker_test4.inp 560.24442063268293 WRONG RESULT TEST 1
si7c_kerker_test4_nopmix.inp -83.86245130743468 WRONG RESULT TEST 1
si7c_pulay_gapw.inp -83.35732193015610 WRONG RESULT TEST 1
si7c_broy_gapw.inp -83.47424768409876 WRONG RESULT TEST 1
si7c_broy_gapw_a04_atomic.inp -78.24328050719910 WRONG RESULT TEST 1
si7c_broy_gapw_a04_restart.inp -82.63251640313091 WRONG RESULT TEST 1
si7c_broy_gapw_a04_nopmix.inp -77.33130526792829 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-5 (17 of 215) done in 19.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hfx (18 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hfx
H2O-hfx-1.inp -83.83664320552944 WRONG RESULT TEST 1
H2O-hfx-2.inp -83.83664320552941 WRONG RESULT TEST 1
H2O-hfx-3.inp -94.41710409085655 WRONG RESULT TEST 1
CH-hfx-md.inp -0.244734122372E+02 WRONG RESULT TEST 2
CH-hfx-md-2.inp -0.244733978827E+02 WRONG RESULT TEST 2
H2O_pw.inp -0.0000470534 WRONG RESULT TEST 22
4H2O-disk.inp -370.63060569197262 WRONG RESULT TEST 1
4H2O-mix-disk-ram.inp -370.63060569197262 WRONG RESULT TEST 1
4H2O-mix-disk-ram-on-the-fly.inp -370.63060569197262 WRONG RESULT TEST 1
H2O-hfx-emd.inp = RUNTIME FAIL
H2O-hfx-emd-restart.inp = RUNTIME FAIL
H2O-hfx-emd-ngs.inp -0.379942402676E+02 WRONG RESULT TEST 2
H2O-hfx-atprop.inp -41.73249521613010 RUNTIME FAIL
H2O-hfx-ls-emd.inp = RUNTIME FAIL
H2O-hfx-ls-rtp.inp -22.83715408704840 RUNTIME FAIL
H2O-hfx-ls-rtp-bch.inp -22.83715409565669 RUNTIME FAIL
H2O-hfx-ls-emd-bch.inp = RUNTIME FAIL
H2O-hfx-ls-emd-ngs.inp -0.268091440047E+02 WRONG RESULT TEST 2
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hfx (18 of 215) done in 66.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-7-1 (19 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-7-1
uo2_shell_nve.inp -0.119239218817E+03 WRONG RESULT TEST 2
uo2_shell_nve_r.inp -0.119242245103E+03 WRONG RESULT TEST 2
uo2_shell_nvt.inp -0.119211743692E+03 WRONG RESULT TEST 2
uo2_shell_nvt_res.inp -0.119165321131E+03 WRONG RESULT TEST 2
uo2_shell_nvt_res_2.inp -0.119177901073E+03 WRONG RESULT TEST 2
uo2_shell_npti_b.inp -0.119206043775E+03 WRONG RESULT TEST 2
uo2_shell_npti.inp -0.119209466776E+03 WRONG RESULT TEST 2
uo2_shell_npt300.inp -0.119206143152E+03 WRONG RESULT TEST 2
uo2_shell_npt_msd.inp -0.119218532728E+03 WRONG RESULT TEST 2
uo2_nvt-1.inp -0.149093708028E+02 WRONG RESULT TEST 2
uo2_nvt.inp -0.149030467702E+02 WRONG RESULT TEST 2
uo2_nvt_0.inp -0.210438045415E+01 WRONG RESULT TEST 2
uo2_nvt_1.inp -0.872466515573E+01 WRONG RESULT TEST 2
uo2_nvt_2.inp -0.872466515573E+01 WRONG RESULT TEST 2
uo2_nvt_3.inp -0.872466515573E+01 WRONG RESULT TEST 2
uo2_nvt_4.inp -0.872466515573E+01 WRONG RESULT TEST 2
uo2_shell_nvt_shnose.inp -0.119210738422E+03 WRONG RESULT TEST 2
uo2_shell_nvt_shnose_r.inp -0.119171853917E+03 WRONG RESULT TEST 2
uo2_shell_nvt_shnose_b.inp -0.119202064407E+03 WRONG RESULT TEST 2
uo2_shell_nvt_shnose_c.inp -0.119202874082E+03 WRONG RESULT TEST 2
uo2_shell_nvt_shnosemass.inp -0.119202064407E+03 WRONG RESULT TEST 2
uo2_shell_nvt_shnosemass_r.inp -0.119154408347E+03 WRONG RESULT TEST 2
uo2_shell_nve_shnose.inp -0.119204762355E+03 WRONG RESULT TEST 2
uo2_shell_nvt_tkind.inp -0.119211743692E+03 WRONG RESULT TEST 2
uo2_shell_nvt_tkind_1.inp -0.119211743692E+03 WRONG RESULT TEST 2
uo2_shell_nvt_shCSVR.inp -0.119198752215E+03 WRONG RESULT TEST 2
uo2_shell_nvt_shCSVR_NOSE.inp -0.119210738422E+03 WRONG RESULT TEST 2
uo2_shell_nvt_shCSVR_R.inp -0.119149545527E+03 WRONG RESULT TEST 2
uo2_shell_npe_1.inp -0.119253473266E+03 WRONG RESULT TEST 2
uo2_shell_npe_2.inp -0.119214455014E+03 WRONG RESULT TEST 2
uo2_shell_npe_2res.inp -0.119195785835E+03 WRONG RESULT TEST 2
uo2_shell_npe_3.inp -0.119241102222E+03 WRONG RESULT TEST 2
uo2_shell_npe_4.inp -0.119237794322E+03 WRONG RESULT TEST 2
uo2_shell_npe_5.inp -0.119210051369E+03 WRONG RESULT TEST 2
uo2_shell_npe_6.inp -0.119217521133E+03 WRONG RESULT TEST 2
uo2_shell_nve_vdt.inp -0.119244797168E+03 WRONG RESULT TEST 2
uo2_shell_nve_vdt_r.inp -0.119243907171E+03 WRONG RESULT TEST 2
uo2_shell_npt_vdt.inp -0.119025085576E+03 WRONG RESULT TEST 2
uo2_shell_npt_vdt_2.inp -0.118858039149E+03 WRONG RESULT TEST 2
uo2_shell_nve_dsc.inp -0.118406736551E+03 WRONG RESULT TEST 2
uo2_shell_npt_dsc.inp -0.118817698185E+03 WRONG RESULT TEST 2
uo2_shell_nve_zbl.inp -0.119201225665E+03 WRONG RESULT TEST 2
uo2_shell_nve_cascade.inp -0.119219809791E+03 WRONG RESULT TEST 2
UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.21 sec)
UO2-4x4x4-core-shell-debug.inp 0.0000019121 OK ( 0.17 sec)
UO2-4x4x4-shell-forces.inp 0.000000 OK ( 0.19 sec)
UO2-4x4x4-autofit.inp -948.482707480310182 WRONG RESULT TEST 11
UO2-2x2x2-conn_user.inp 1 OK ( 0.15 sec)
UO2-2x2x2-conn_user_nvt.inp -0.774705800561E+02 WRONG RESULT TEST 2
UO2-2x2x2-coord-0.inp -77.479419074250416 WRONG RESULT TEST 11
UO2-2x2x2-coord-1.inp -77.479419074250416 WRONG RESULT TEST 11
UO2-2x2x2-coord-2.inp -77.479419074251183 WRONG RESULT TEST 11
UO2-2x2x2-coord-3.inp -77.479419074250487 WRONG RESULT TEST 11
UO2-2x2x2-coord-scaled-1.inp -77.479419081565609 WRONG RESULT TEST 11
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-7-1 (19 of 215) done in 40.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mom-2 (20 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mom-2
h2o_pbe0_admm-none_gs.inp -236.06795579741114 WRONG RESULT TEST 1
h2o_pbe0_admm-none_mom_s1.inp -234.30764280201470 WRONG RESULT TEST 1
h2o_pbe0_admm-none_mom_s2.inp -239.34899968529922 WRONG RESULT TEST 1
h2o_pbe0_admm-none_t1.inp -234.52595204977982 WRONG RESULT TEST 1
h2o_pbe0_admm-none_mom_t2.inp -225.79053266888414 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mom-2 (20 of 215) done in 14.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gw (21 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gw
G0W0_H2O_PBE0.inp -43.326830035666084 WRONG RESULT TEST 11
G0W0_H2O_PBE_ev_sc.inp -43.298304724573896 WRONG RESULT TEST 11
G0W0_H2O_PBE_ev_sc_contour_def.inp -43.298304801781740 WRONG RESULT TEST 11
G0W0_OH_PBE_ev_sc.inp -41.748148713491496 WRONG RESULT TEST 11
G0W0_H2O_PBE_ev_sc_RI_HFX.inp -41.277642521666380 WRONG RESULT TEST 11
G0W0_H2O_PBE_periodic.inp RUNTIME FAIL
G0W0_H2O_PBE_pade.inp 14.41 WRONG RESULT TEST 78
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gw (21 of 215) done in 22.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-rel (22 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-rel
h2o-1.inp -53.31078722917702 WRONG RESULT TEST 1
h2o-2.inp -53.31082196127918 WRONG RESULT TEST 1
h2o-3.inp -78.81378740137019 WRONG RESULT TEST 1
h2o-4.inp -74.05720323347370 WRONG RESULT TEST 1
h2o-5.inp -14.68188833989977 WRONG RESULT TEST 1
Hg_rel.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-rel (22 of 215) done in 567.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-admm-qps (23 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-admm-qps
CH4-ADMMS-stress-tensor-analytical.inp -8.22304288938616 WRONG RESULT TEST 1
CH4-ADMMS-stress-tensor-numerical.inp -8.64449556031955 WRONG RESULT TEST 1
H2O-ADMMP-OPTX.inp 37.31215928016931 WRONG RESULT TEST 1
H2O-ADMMS.inp 56.48304636878037 WRONG RESULT TEST 1
H2O-ADMMQ_debug_forces.inp 69.90680147019876 RUNTIME FAIL
O2-triplett-ADMMP-debug_forces.inp 1065.37406903674832 RUNTIME FAIL
O2-triplett-ADMMS.inp -46.89002239583856 WRONG RESULT TEST 1
H2O-ADMMS-OPTX.inp 56.20966772996934 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-admm-qps (23 of 215) done in 49.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sccs-1 (24 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sccs-1
H2O_sccs_td_fft.inp -19.30292666573779 WRONG RESULT TEST 1
H2O_sccs_td_cd5_fg.inp -19.30293381867736 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sccs-1 (24 of 215) done in 36.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-kp-1 (25 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-kp-1
c_1.inp 528.23738582824330 WRONG RESULT TEST 1
c_2.inp 744.90031926139125 WRONG RESULT TEST 1
c_3.inp 616.02661404034552 WRONG RESULT TEST 1
c_4.inp 616.02661404037815 WRONG RESULT TEST 1
c_5.inp 41.61172606523805 WRONG RESULT TEST 1
c_6.inp 1373.54048186410978 WRONG RESULT TEST 1
c_gapw.inp 1714.34239155905561 WRONG RESULT TEST 1
c_gapwxc.inp 723.83514273512355 WRONG RESULT TEST 1
cn_1.inp 1547.83158615163143 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-kp-1 (25 of 215) done in 19.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-slab (26 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-slab
hbn3_1h2o_ff.inp 28.17873119 WRONG RESULT TEST 17
hbn3_1h2o_ff_pyz.inp 29.44666090 WRONG RESULT TEST 17
hbn3_1h2o_dipcor_ff.inp RUNTIME FAIL
hbn3_1h2o_dipcor_ff_pyz.inp RUNTIME FAIL
hbn3_1h2o_ff_pyz_2dps.inp 21.52984214 WRONG RESULT TEST 17
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-slab (26 of 215) done in 1809.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/ATOM/regtest-pseudo (27 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/ATOM/regtest-pseudo
C-HF-q4.inp 0.0006073242 OK ( 5.26 sec)
H-B3LYP-q1.inp 0.0350327796 OK ( 5.42 sec)
O-B97-q6.inp 0.0002771652 OK ( 4.23 sec)
O-PBE0-q6.inp 0.0867738351 OK ( 8.51 sec)
O_KG.inp 0.9385713056E-01 OK ( 0.03 sec)
C_nlcc_1.inp -6.841350380260 OK ( 0.04 sec)
C_nlcc_2.inp -6.886838336582 OK ( 0.15 sec)
C_nlcc_3.inp 0.0487910214 OK ( 2.47 sec)
C_nlcc_4.inp 0.0809228202 OK ( 15.12 sec)
upf1.inp -5.352864657647 OK ( 0.97 sec)
upf2.inp -5.363886120380 OK ( 0.79 sec)
ecp1.inp -5.362932801634 OK ( 0.04 sec)
ecp2.inp -5.362932801634 OK ( 0.09 sec)
ecp3.inp -14.882766372379 OK ( 0.04 sec)
C_basis1.inp -37.747721651891 OK ( 0.16 sec)
C_basis2.inp -37.728835366125 OK ( 0.03 sec)
C_basis3.inp -13.923782735900 OK ( 0.17 sec)
C_grb.inp -5.360945665362 OK ( 0.22 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/ATOM/regtest-pseudo (27 of 215) done in 48.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/DFTB/regtest-scc (28 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/DFTB/regtest-scc
ch2o-1.inp -5.76250962732554 OK ( 0.81 sec)
ch2o-2.inp -5.75204221633196 WRONG RESULT TEST 1
ch2o-3.inp -5.75546565046738 WRONG RESULT TEST 1
H+.inp 0.13375088142361 WRONG RESULT TEST 1
ch2o-4.inp -5.75087369849489 OK ( 0.25 sec)
ch2o-5.inp -5.75463063389100 OK ( 1.04 sec)
ch2o.inp -5.75087391751536 OK ( 0.09 sec)
ch2o-r.inp -5.75087391754637 OK ( 0.06 sec)
ch2o-p.inp -5.75087391754637 OK ( 0.09 sec)
co.inp -5.04980895105760 OK ( 0.11 sec)
h2o-1.inp -130.55893205785313 WRONG RESULT TEST 1
h2o-2.inp -130.54874240236441 WRONG RESULT TEST 1
h2o-3.inp -130.53257992307104 WRONG RESULT TEST 1
h2o-4.inp -130.55893205785313 WRONG RESULT TEST 1
h2o.inp -130.41561390014508 WRONG RESULT TEST 1
h2o_hb_corr.inp -12.22366031443554 WRONG RESULT TEST 1
ch2o-ot1.inp -5.75817760657274 OK ( 0.17 sec)
ch2o-ot2.inp -5.60300975790435 OK ( 0.12 sec)
ch2o-ot3.inp -5.74238713882779 OK ( 0.13 sec)
ch2o-ot4.inp -5.71482283252281 OK ( 0.12 sec)
ch2o-ot6.inp -5.72519022607778 OK ( 0.10 sec)
h2o-5.inp -130.55893205785313 WRONG RESULT TEST 1
test-lsd.inp -5.75878702495210 OK ( 0.58 sec)
fa_atprop.inp -5.75463073188987 OK ( 0.43 sec)
fa2_atprop.inp -5.75087391754637 OK ( 0.09 sec)
h2o_atprop.inp -130.55761986165177 WRONG RESULT TEST 1
h2o_md.inp -130.43637302498064 WRONG RESULT TEST 1
h2o_emd.inp -4.06612932966981 WRONG RESULT TEST 1
h2o_rtp.inp -4.06642493009366 WRONG RESULT TEST 1
c2h2_emd_mix.inp -3.91602019532602 WRONG RESULT TEST 1
h2o_hb_corr_1.inp -12.22366031443554 WRONG RESULT TEST 1
h2o_hb_corr_2.inp -12.23339054655433 WRONG RESULT TEST 1
h2o_disp1.inp -130.41561390014508 WRONG RESULT TEST 1
h2o_disp2.inp -130.76018871712782 WRONG RESULT TEST 1
h2o_disp3.inp -130.76756444661660 WRONG RESULT TEST 1
h2o-6.inp -131.25603466683282 WRONG RESULT TEST 1
h2o-7.inp -131.26810082789387 WRONG RESULT TEST 1
h2o-atprop1.inp -130.77689031535704 OK ( 0.79 sec)
h2o-atprop2.inp -131.67997131801212 OK ( 0.78 sec)
h2o-atprop3.inp -131.33363546896405 OK ( 0.72 sec)
c_kp1.inp -13.76936383448730 OK ( 4.14 sec)
c_kp2.inp -13.76786043592253 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/DFTB/regtest-scc (28 of 215) done in 37.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-3 (29 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-3
H+.inp -1.41045456511842 WRONG RESULT TEST 1
H+.TI.inp -1.40992862627800 WRONG RESULT TEST 1
He2H-.inp -8.37693140702805 WRONG RESULT TEST 1
H+-bloechl.inp -1.41046105237565 WRONG RESULT TEST 1
He2H-bloechl-md.inp -8.46279543762269 WRONG RESULT TEST 1
He2H-bloechl.inp -8.46280527024057 WRONG RESULT TEST 1
H2O-bloechl.inp -34.73025841838800 WRONG RESULT TEST 1
H2O-bloechl-Spl.inp -34.73002175392449 WRONG RESULT TEST 1
H2O-bloechl-restraint.inp -39.38320581934070 WRONG RESULT TEST 1
CN.inp 0.750002 WRONG RESULT TEST 4
rsgrid-dist-1.inp -0.45459134606051 WRONG RESULT TEST 1
2H2O_bsse.inp -24.447645 WRONG RESULT TEST 5
2H2O_bsse_r.inp -24.447645 WRONG RESULT TEST 5
3H2O_bsse.inp RUNTIME FAIL
3H2O_bsse_multi_LIST.inp RUNTIME FAIL
OH-H2O-bsse.inp RUNTIME FAIL
H2O-langevin-1.inp -59.18381580561341 WRONG RESULT TEST 1
H2O-langevin-2.inp -44.67325761185792 WRONG RESULT TEST 1
H2O-ref-1.inp -41.29576618899041 WRONG RESULT TEST 1
H2O-ref-2.inp -43.28184369814225 WRONG RESULT TEST 1
H2O-ata.inp -58.62612374424557 WRONG RESULT TEST 1
CN-lowdin.inp 1.000000 OK ( 0.16 sec)
H-ROKS.inp -2.00117503669587 WRONG RESULT TEST 1
N-ROKS.inp -24.85816315797406 WRONG RESULT TEST 1
O2-ROKS.inp -80.71058604087175 WRONG RESULT TEST 1
H+solv1.inp -1.41047311964459 WRONG RESULT TEST 1
H2O-solv.inp 716.69877121105367 WRONG RESULT TEST 1
H2O-solv2.inp 716.69877121105367 WRONG RESULT TEST 1
H2O-xc_none.inp -14.52533487628849 WRONG RESULT TEST 1
dynamics.inp -42.03565953908731 WRONG RESULT TEST 1
CH3OH.inp - OK ( 0.17 sec)
rsgrid-dist-2.inp -40.68109599583039 WRONG RESULT TEST 1
rsgrid-dist-3.inp -10.41311664930357 WRONG RESULT TEST 1
dynamics-2.inp -43.77624467740482 WRONG RESULT TEST 1
ghost_overlap.inp 13.19550981741774 WRONG RESULT TEST 1
ghost_overlap_vdw.inp 13.19543464671045 WRONG RESULT TEST 1
NO2-mulliken.inp 1.000000 OK ( 0.51 sec)
NO2-lowdin.inp 1.000000 OK ( 0.52 sec)
O2-UKS-GPW-relax_multip.inp -80.08772420391122 WRONG RESULT TEST 1
H2O-UKS-GPW-relax_multip.inp -71.63292566777457 WRONG RESULT TEST 1
O2-UKS-OTdiag-relax_multip.inp -80.08770384037199 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-3 (29 of 215) done in 3655.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ot (30 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ot
C2H4-init.inp 3333232.85284534189850 WRONG RESULT TEST 1
C2H4.inp -15.02777247244041 WRONG RESULT TEST 1
He2_ddapc_constraint.inp -0.52428288312982 WRONG RESULT TEST 1
He2_ddapc_constraint-2.inp -389.51462590512557 WRONG RESULT TEST 1
He2_ddapc_constraint-3.inp 356.35674003712552 WRONG RESULT TEST 1
He2_none.inp -11.53319937627499 WRONG RESULT TEST 1
He2_none_full_all.inp -11.48821595599179 WRONG RESULT TEST 1
He2_none_full_single.inp -11.42107853602622 WRONG RESULT TEST 1
He2_none_full_inverse.inp -11.42051276183296 WRONG RESULT TEST 1
He2_lumos.inp - OK ( 6.40 sec)
H2O-geo-ot-evals.inp -53.91665728602985 WRONG RESULT TEST 1
H2O-geo-ot-mols.inp -93.33626753697129 WRONG RESULT TEST 1
H2O-geo-ot-pdos.inp -56.70358511998133 WRONG RESULT TEST 1
H2O-geo-pdos.inp -42.32813377729470 WRONG RESULT TEST 1
H2O-geo-pdos_comp.inp -42.37942917291302 WRONG RESULT TEST 1
H2O-geo-ot-pdos-lumo-comp.inp -56.70358512055548 WRONG RESULT TEST 1
H2O-geo-pdos_comp_list.inp -42.37942917291302 WRONG RESULT TEST 1
H2O-geo-ot-lumo-all.inp -41.80843904785494 WRONG RESULT TEST 1
sic_ddapc_rt.inp -11.15090816296000 WRONG RESULT TEST 1
He2_ddapc_constraint-4.inp -8.06373801274064 WRONG RESULT TEST 1
H2-BECKE-MD.inp ************************* RUNTIME FAIL
H2-diffBECKE-ET_coupling.inp ************************* RUNTIME FAIL
sic_energy.inp -42.01998730989517 WRONG RESULT TEST 1
C2H4-elf.inp 16.33441734284736 WRONG RESULT TEST 1
He_a_xyz.inp -5.66206861422588 WRONG RESULT TEST 1
He_a_xz.inp -5.66552590816829 WRONG RESULT TEST 1
He_a_yz.inp -5.66455990079921 WRONG RESULT TEST 1
He_a_xy.inp -5.66578801848600 WRONG RESULT TEST 1
He_a_x.inp -5.66697187220691 WRONG RESULT TEST 1
He_a_y.inp -5.66590258109370 WRONG RESULT TEST 1
He_a_z.inp -5.66525449214900 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ot (30 of 215) done in 159.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-1 (31 of 215)
awk: cmd. line:1: (FILENAME=- FNR=1) fatal: division by zero attempted
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-1
Ar.inp -91.62686407105909 WRONG RESULT TEST 1
NO2_lsd.inp -55.95069468232801 WRONG RESULT TEST 1
Ar-2.inp -91.62686407105898 WRONG RESULT TEST 1
Ar-3.inp -38.58889139139179 WRONG RESULT TEST 1
H2O_tddfpt.inp - OK ( 1.96 sec)
H2O-tddfpt-saop.inp -218.74687791745038 WRONG RESULT TEST 1
Ar-4.inp -78.62295087343027 WRONG RESULT TEST 1
Ar-5.inp -34.37734827342661 WRONG RESULT TEST 1
pyridine.inp -106.23763209575171 WRONG RESULT TEST 1
Ar-12.inp 23.08944805310566 WRONG RESULT TEST 1
Ar-6.inp -116.07344050764621 WRONG RESULT TEST 1
Ar-7.inp RUNTIME FAIL
Ar-8.inp ************************* WRONG RESULT TEST 1
Ar-9.inp -115.76410421160082 WRONG RESULT TEST 1
Ar-10.inp -146.01468380275935 WRONG RESULT TEST 1
Ar-11.inp -129.16980978928314 WRONG RESULT TEST 1
Ar-13.inp -94.69085080542020 WRONG RESULT TEST 1
K2.inp -0.41567867352287 WRONG RESULT TEST 1
H2.inp -3.19609435856141 WRONG RESULT TEST 1
H2O-geoopt.inp -20.55981681276736 WRONG RESULT TEST 1
H2O-fixed.inp 42.88377093358650 WRONG RESULT TEST 1
h2o_dip_berry.inp 2.32470230 WRONG RESULT TEST 17
h2o_dip_iso.inp 2.19338120 WRONG RESULT TEST 17
H2-inpp.inp - OK ( 0.10 sec)
vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.12 sec)
core_pp_1.inp -1.09517134801661 WRONG RESULT TEST 1
core_pp_2.inp -0.57394890481469 WRONG RESULT TEST 1
vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.06 sec)
vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.10 sec)
Ar-fine-1.inp -28.50173876743049 WRONG RESULT TEST 1
H2O-none.inp -5.39394203684094 WRONG RESULT TEST 1
H2O-noheader.inp -5.39394203684094 WRONG RESULT TEST 1
h4.t1.inp -13.64596954773424 WRONG RESULT TEST 1
h4.t2.inp -62.20867697008765 WRONG RESULT TEST 1
h4.t3.inp -64.48808635280562 WRONG RESULT TEST 1
h4.t4.inp -17.16301626529010 WRONG RESULT TEST 1
h4.t5.inp -13.64596954773424 WRONG RESULT TEST 1
h2.t1.inp 12.09436992035344 WRONG RESULT TEST 1
h2.t2.inp 1289590.03418502444401 WRONG RESULT TEST 1
Li2-0-SCF-PBE.inp -10.44707879940935 WRONG RESULT TEST 53
Li2-1-nSCF-EV.inp -9.91663440667076 WRONG RESULT TEST 53
Li2-2-nSCF-EV93.inp -10.68616255181377 WRONG RESULT TEST 53
Li2-3-nSCF-EV93.inp 0.054882298706 WRONG RESULT TEST 52
Li2-4-nSCF-EV93.inp 0.018483093717 WRONG RESULT TEST 48
Ne_debug.inp -89.15357093416510 WRONG RESULT TEST 1
ghost_md.inp 0.00000000000000 OK ( 0.56 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-1 (31 of 215) done in 196.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ps-implicit-2-1 (32 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ps-implicit-2-1
H2O_periodic.inp -45.98884176994725 WRONG RESULT TEST 1
H2plus2_implicit_md.inp -2.820795660629038 WRONG RESULT TEST 11
Hplus_dbl_cstr_md.inp -5.184741620382242 WRONG RESULT TEST 11
H2O_dbl_cstr_otcg.inp -46.89596581626674 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ps-implicit-2-1 (32 of 215) done in 8.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-rtp-3 (33 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-rtp-3
wfn_mix_0.inp -34.40250202085500 WRONG RESULT TEST 1
wfn_mix_1.inp -41.97183587691812 WRONG RESULT TEST 1
wfn_mix_2.inp -37.74209692969949 WRONG RESULT TEST 1
wfn_mix_loc-0.inp -21.44923573048451 WRONG RESULT TEST 1
wfn_mix_loc-1.inp 521.65368000799094 RUNTIME FAIL
wfn_mix_loc_mark-0.inp -21.44923573048451 WRONG RESULT TEST 1
wfn_mix_loc_mark-1.inp 3.26170853138858 RUNTIME FAIL
H2O_excit_emd.inp -0.166780672968E+02 OK ( 3.07 sec)
H2O-delta-01.inp -43.05089274403906 WRONG RESULT TEST 1
H2O-delta-02.inp -31.31295099502449 WRONG RESULT TEST 1
H2O-delta-03.inp -43.04373031089369 RUNTIME FAIL
H2O-delta-04.inp -31.31196423065404 WRONG RESULT TEST 1
H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 2.87 sec)
H2O_added_mos_emd.inp -17.16616425765394 OK ( 1.10 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-rtp-3 (33 of 215) done in 49.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-dft-vdw-corr-3 (34 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-dft-vdw-corr-3
argon05.inp -85.03330689863468 OK ( 1.03 sec)
argon06.inp -85.19494678038042 OK ( 0.54 sec)
argon07.inp 22.06847927907041 RUNTIME FAIL
argon08.inp -28.67857305211133 RUNTIME FAIL
argon09.inp -85.03363749273639 OK ( 0.60 sec)
argon10.inp -85.03362446827002 OK ( 0.61 sec)
argon11.inp -28.95671090656931 RUNTIME FAIL
argon12.inp -168.29350652399856 WRONG RESULT TEST 1
argon13.inp -84.82011187259151 OK ( 0.73 sec)
argon14.inp -28.95935699756308 WRONG RESULT TEST 1
argon-beef.inp -89.64832739463053 WRONG RESULT TEST 1
dftd3bj_t1.inp -0.00355123783846 OK ( 0.14 sec)
dftd3bj_t2.inp -0.05897356220363 OK ( 0.26 sec)
dftd3bj_t3.inp -0.00196980633491 WRONG RESULT TEST 33
dftd3bj_t4.inp -154.8841147627 WRONG RESULT TEST 7
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-dft-vdw-corr-3 (34 of 215) done in 21.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-opt (35 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-opt
geo_opt_bfgs.inp -35.282938261736454 WRONG RESULT TEST 11
geo_opt_cg_2pnt.inp -35.282938259936842 WRONG RESULT TEST 11
geo_opt_cg_fit.inp -35.282938261917813 WRONG RESULT TEST 11
geo_opt_cg_gold.inp -35.282938261890550 WRONG RESULT TEST 11
geo_opt_lbfgs.inp -35.282938194938296 WRONG RESULT TEST 11
cell_opt_direct_bfgs.inp -35.644127860475876 WRONG RESULT TEST 11
cell_opt_direct_cg_2pnt.inp -35.644127877557914 WRONG RESULT TEST 11
cell_opt_direct_cg_gold.inp -35.644127878083559 WRONG RESULT TEST 11
cell_opt_direct_lbfgs.inp -35.644127877884031 WRONG RESULT TEST 11
cell_opt_bfgs_geo_opt_bfgs.inp -35.644127838709210 WRONG RESULT TEST 11
cell_opt_bfgs_geo_opt_lbfgs.inp -35.644127862516612 WRONG RESULT TEST 11
cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644127870081348 WRONG RESULT TEST 11
cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644127878055144 WRONG RESULT TEST 11
cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644127786604386 WRONG RESULT TEST 11
cs_geo_opt_bfgs.inp -34.166583120396318 WRONG RESULT TEST 11
cs_geo_opt_cg_2pnt.inp -34.166583327409448 WRONG RESULT TEST 11
cs_geo_opt_cg_fit.inp -34.166583358678359 WRONG RESULT TEST 11
cs_geo_opt_cg_gold.inp -34.166583356976460 WRONG RESULT TEST 11
cs_geo_opt_lbfgs.inp -34.166583280471947 WRONG RESULT TEST 11
cs_cell_opt_direct_bfgs.inp -34.187895008918311 WRONG RESULT TEST 11
cs_cell_opt_direct_cg_2pnt.inp -34.187895009646653 WRONG RESULT TEST 11
cs_cell_opt_direct_cg_gold.inp -34.187895009446294 WRONG RESULT TEST 11
cs_cell_opt_direct_lbfgs.inp -34.187895005621705 WRONG RESULT TEST 11
cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187894076050462 WRONG RESULT TEST 11
cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187894436339917 WRONG RESULT TEST 11
cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187894964663649 WRONG RESULT TEST 11
cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187895007474751 WRONG RESULT TEST 11
cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187894934554897 WRONG RESULT TEST 11
mc_cs_geo_opt_lbfgs.inp -136.666332934860350 WRONG RESULT TEST 11
cell_sym_cubic.inp -129.136748626187284 WRONG RESULT TEST 11
cell_sym_hexagonal.inp -129.118967053492611 WRONG RESULT TEST 11
cell_sym_monoclinic.inp -129.307640211536864 WRONG RESULT TEST 11
cell_sym_none.inp -129.307640299990624 WRONG RESULT TEST 11
cell_sym_orthorhombic.inp -129.307637774501273 WRONG RESULT TEST 11
cell_sym_rhombohedral.inp -129.050230396783491 WRONG RESULT TEST 11
cell_sym_tetragonal_ab.inp -129.255553808701109 WRONG RESULT TEST 11
cell_sym_tetragonal_ac.inp -129.240865162518020 WRONG RESULT TEST 11
cell_sym_tetragonal_bc.inp -129.137409060205357 WRONG RESULT TEST 11
cell_sym_tetragonal.inp -129.255553808701109 WRONG RESULT TEST 11
cell_sym_triclinic.inp -129.307640299990624 WRONG RESULT TEST 11
cell_opt_constraint_none.inp -1210.851266186858311 WRONG RESULT TEST 11
cell_opt_constraint_xy.inp -1210.767738526809580 WRONG RESULT TEST 11
cell_opt_constraint_z.inp -1210.819875360743254 WRONG RESULT TEST 11
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-opt (35 of 215) done in 58.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hfx-block (36 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hfx-block
H2-block-01.inp -13.58681750931230 WRONG RESULT TEST 1
H2-block-02.inp -13.58681750931230 WRONG RESULT TEST 1
H2-block-03.inp -13.58681750931230 WRONG RESULT TEST 1
H2-block-04.inp -13.58681750931230 WRONG RESULT TEST 1
H2-block-05.inp -13.83035123393520 WRONG RESULT TEST 1
H2-block-06.inp -13.34552912115829 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hfx-block (36 of 215) done in 18.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ls-rtp (37 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ls-rtp
H2O-ls-emd.inp 11.35687229813495 RUNTIME FAIL
H2O-ls-emd-ewindow.inp 2.34914123097832 RUNTIME FAIL
H2O-ls-emd-ngs.inp -0.63964490086912 RUNTIME FAIL
H2O-ls-rtp-bch.inp 8.69203086833145 RUNTIME FAIL
H2O-ls-rtp.inp 11.34192621033741 RUNTIME FAIL
H2O-ls-rtp-scf-restart.inp 11.34192621033741 RUNTIME FAIL
H2O-ls-emd-scf-restart.inp 11.35687229813495 RUNTIME FAIL
H2O-ls-emd-mcweeny.inp 11.35687229813495 RUNTIME FAIL
H2O-ls-emd-mcweeny-rt-restart.inp RUNTIME FAIL
emd-KG.inp -43.53453201580395 RUNTIME FAIL
H2plus-ls-rtp.inp -2.90079128803236 RUNTIME FAIL
H2plus-ls-rtp2.inp -2.96438130493227 RUNTIME FAIL
H2O-ls-emd-mixing.inp 9.53223077901779 RUNTIME FAIL
Ar_mixed_aa_planar-rtp-osc-field.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ls-rtp (37 of 215) done in 60.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/SE/regtest-force-mixing (38 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/SE/regtest-force-mixing
Lysozyme_small_NVT.inp -0.665111174295E+03 WRONG RESULT TEST 2
tyrosine_NVT.inp -0.481913347910E+03 WRONG RESULT TEST 2
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/SE/regtest-force-mixing (38 of 215) done in 26.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-xc (39 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-xc
1He_PBE.inp -2.892132544940 OK ( 0.02 sec)
1He_PBEsol.inp -2.857059742372 OK ( 0.01 sec)
1He_PBE0.inp -2.894541926125 OK ( 0.01 sec)
1He_PBEsol0.inp -2.870771313275 OK ( 0.01 sec)
3He_PBE.inp -1.898978064584 OK ( 0.01 sec)
3He_PBEsol.inp -1.865368393941 OK ( 0.01 sec)
3He_PBE0.inp -1.898189558770 OK ( 0.01 sec)
3He_PBEsol0.inp -1.874085008704 OK ( 0.01 sec)
1Ne_PBE.inp -128.831202892088 OK ( 0.01 sec)
1Ne_PBEsol.inp -128.492082107564 OK ( 0.01 sec)
1Ne_PBE0.inp -128.836041444428 OK ( 0.01 sec)
1Ne_PBEsol0.inp -128.596981446280 OK ( 0.01 sec)
1H2_PBE.inp -3.49016174425502 RUNTIME FAIL
3H2_PBE.inp -3.44197324431515 RUNTIME FAIL
1H2_PBEsol.inp -3.48290140010541 RUNTIME FAIL
3H2_PBEsol.inp -3.43358553164769 RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-xc (39 of 215) done in 9.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hfx-wfn-fitting (40 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hfx-wfn-fitting
CH3-HSE06.inp -92.95891157733271 WRONG RESULT TEST 1
CH3-PBE0.inp -191.53377947020633 WRONG RESULT TEST 1
CH3-PBE0_TC.inp -265.99922588338183 WRONG RESULT TEST 1
CH4-HSE06.inp -115.89887711847970 WRONG RESULT TEST 1
CH4-PBE0.inp -97.88842960317737 WRONG RESULT TEST 1
CH4-PBE0_TC.inp -44.45504023636347 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hfx-wfn-fitting (40 of 215) done in 10.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-tddfpt (41 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-tddfpt
H2O_tddfpt-s-1.inp 0.102339E+01 WRONG RESULT TEST 37
H2O_tddfpt-t-1.inp 0.604201E+04 WRONG RESULT TEST 37
NO_tddfpt-s-1.inp 0.244078+109 WRONG RESULT TEST 37
NO_tddfpt-t-1.inp 0.889184E+55 WRONG RESULT TEST 37
H2O_tddfpt-s-2.inp 0.211403E+02 WRONG RESULT TEST 37
H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 2.33 sec)
NO_tddfpt-t-2.inp 0.130113E+06 WRONG RESULT TEST 37
H2O_tddfpt-s-3.inp 0.102636E+02 WRONG RESULT TEST 37
H2O_tddfpt-t-3.inp 0.367417E+04 WRONG RESULT TEST 37
NO_tddfpt-s-3.inp 0.226468E+02 WRONG RESULT TEST 37
NO_tddfpt-t-3.inp 0.123392E+06 WRONG RESULT TEST 37
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-tddfpt (41 of 215) done in 47.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-libxc (42 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-libxc
H2O-hybrid-b3lyp_libxc_uks.inp -114.44084208758510 WRONG RESULT TEST 1
H2O_pbe_libxc_tddfpt-s.inp -42.61539898959906 WRONG RESULT TEST 1
H2O_lda_libxc_tddfpt-s.inp -42.48502249037921 WRONG RESULT TEST 1
H2O_pbe_libxc_tddfpt-t_uks.inp -42.61539898959904 WRONG RESULT TEST 1
H2O-hybrid-b3lyp_libxc.inp -114.44084208758574 WRONG RESULT TEST 1
H2O_lda_libxc_tddfpt-t_uks.inp -42.48502249037922 WRONG RESULT TEST 1
H2O-tpssx_libxc.inp -43.09455166420417 WRONG RESULT TEST 1
diamond_br89_libxc_uks.inp RUNTIME FAIL
diamond_br89_libxc.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-libxc (42 of 215) done in 24.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ps-implicit-2-2 (43 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ps-implicit-2-2
H2O_mixed_periodic_aa_planar.inp -43.54231456741600 WRONG RESULT TEST 1
H2O_mixed_periodic_planar.inp -44.90174367437676 WRONG RESULT TEST 1
H2O_spatial_rho_dep_dielec.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ps-implicit-2-2 (43 of 215) done in 7.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-1 (44 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-1
Ar-qmmm.inp -7.55282578765486 WRONG RESULT TEST 1
H2O-qmmm-gauss-1.inp -34.10707670689597 RUNTIME FAIL
H2O-qmmm-gauss-2.inp -34.28755064773986 WRONG RESULT TEST 1
H2O-qmmm-gauss-3.inp -34.21893284393126 WRONG RESULT TEST 1
H2O-qmmm-gauss-4.inp -41.6184135521 WRONG RESULT TEST 7
H2O-qmmm-gauss-5.inp -34.28755064773986 WRONG RESULT TEST 1
H2O-qmmm-gauss-6.inp -34.30114537908600 WRONG RESULT TEST 1
H2O-qmmm-gauss-7.inp -34.27093977122520 WRONG RESULT TEST 1
H2O-qmmm-gauss-8.inp -34.27815982995465 WRONG RESULT TEST 1
H2O-qmmm-gauss-9.inp -34.10602722685283 WRONG RESULT TEST 1
H2O-qmmm-gauss-10.inp -34.15180247321491 WRONG RESULT TEST 1
H2O-qmmm-gauss-11.inp -41.6025427344 WRONG RESULT TEST 7
H2O-qmmm-gauss-12.inp -34.27867491685289 WRONG RESULT TEST 1
H2O-qmmm-gauss-13.inp -34.00464516738415 WRONG RESULT TEST 1
H2O-qmmm-none-1.inp -41.7174246091 WRONG RESULT TEST 7
H2O-qmmm-gauss-14.inp -34.1190008735 RUNTIME FAIL
H2O-qmmm-gauss-15.inp -34.5857641922 WRONG RESULT TEST 7
H2O-qmmm-gauss-16.inp -34.7161539408 WRONG RESULT TEST 7
H2O-qmmm-gauss-17.inp -34.8613297699 WRONG RESULT TEST 7
H2O-qmmm-gauss-18.inp -34.8477220613 WRONG RESULT TEST 7
H2O-qmmm-gauss-19.inp -34.8477220613 WRONG RESULT TEST 7
H2O-qmmm-none-force-mixing-1.inp -82.55690193159727 WRONG RESULT TEST 1
H2O-qmmm-gauss-force-mixing-1.inp -123.51674395833810 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-1 (44 of 215) done in 26.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-6-2 (45 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-6-2
si8_noort_broy_wc_jacobi_all.inp 170.6418979104 WRONG RESULT TEST 23
si8_noort_broy_wc_jacobi_ene2.inp RUNTIME FAIL
si8_noort_broy_wc_jacobi_ene1.inp RUNTIME FAIL
si8_noort_broy_wc_direct_ene.inp RUNTIME FAIL
si8_lsd_broy_stm.inp RUNTIME FAIL
si8_lsd_broy_wc_ene.inp RUNTIME FAIL
si8_lsd_broy_wc.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-6-2 (45 of 215) done in 11.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-12 (46 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-12
water_3_dist_2.inp -0.900304983224E-02 WRONG RESULT TEST 2
water_3_dist_3.inp -0.772614993913E-02 WRONG RESULT TEST 2
water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.19 sec)
water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.18 sec)
water_massive.inp -0.657906095214E+01 WRONG RESULT TEST 2
water_3_dist_startC.inp -0.900306537979E-02 WRONG RESULT TEST 2
acn-3.inp - OK ( 0.67 sec)
H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.29 sec)
H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.21 sec)
H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.29 sec)
H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.13 sec)
ethene_colv3.inp 0.444220660599E-02 OK ( 0.80 sec)
nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.35 sec)
water_3_g3x3_fxd.inp -0.900306794850E-02 WRONG RESULT TEST 2
test_pair.inp -0.138093943980071 OK ( 0.21 sec)
test_ub1.inp 3.217393655177664 OK ( 0.01 sec)
test_ub2.inp 2.580760859555949 OK ( 0.01 sec)
mfi.inp 0.433855168086E+00 OK ( 0.71 sec)
water_3_dist_inter.inp -0.576609575337E-02 WRONG RESULT TEST 2
water_3_dist_inter2.inp -0.889478713837E-02 WRONG RESULT TEST 2
water_3_dist_mix.inp -0.640423523454E-02 WRONG RESULT TEST 2
H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.25 sec)
H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.26 sec)
nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.21 sec)
nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.22 sec)
water_3_g3x3_ext.inp -0.475272188053E-02 WRONG RESULT TEST 2
water_3_rg3x3_ext.inp -0.753055711747E-02 WRONG RESULT TEST 2
H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.28 sec)
H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 0.21 sec)
H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 0.17 sec)
H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.16 sec)
H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 0.20 sec)
water_3_dist_2_restr.inp -0.799947894409E-02 WRONG RESULT TEST 2
interface.inp -0.735278778114E+00 WRONG RESULT TEST 2
interface-2.inp - OK ( 0.09 sec)
mfi_geo.inp 0.1229559807 OK ( 0.28 sec)
mfi_geo2.inp 0.0119785072 OK ( 0.52 sec)
mfi_geo3.inp 0.0000039863 OK ( 1.02 sec)
nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.40 sec)
nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.40 sec)
nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.55 sec)
nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.42 sec)
argon_opt_cell.inp -0.1961397945 OK ( 15.34 sec)
argon_opt_cell_ks.inp -0.1951755487 OK ( 12.92 sec)
argon_opt_cell_md.inp 0.1617110873 OK ( 2.01 sec)
Si_tersoff.inp -4.9278652447 OK ( 14.01 sec)
nptf_ortho.inp -0.168041642949E+01 WRONG RESULT TEST 2
nptf_ortho_screen.inp -0.168120359375E+01 WRONG RESULT TEST 2
bonded-1.inp 0.163326996014E-02 OK ( 0.23 sec)
bonded-2.inp -0.321706670827E+00 OK ( 0.23 sec)
ch4legendre.inp 0.000337730329915 OK ( 0.01 sec)
bonded-3.inp 0.168535489010E-02 OK ( 0.24 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-12 (46 of 215) done in 69.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-lvlshift (47 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-lvlshift
c2h2-gpw-inverse.inp -32.50190280909845 WRONG RESULT TEST 1
c2h2-gpw-inverse.inp 0.101704 WRONG RESULT TEST 52
c2h2-gpw-off.inp -32.50190280909845 WRONG RESULT TEST 1
c2h2-gpw-off.inp 0.101704 WRONG RESULT TEST 52
c2h2-gpw-reduce.inp -32.50190280909844 WRONG RESULT TEST 1
c2h2-gpw-reduce.inp 0.101704 WRONG RESULT TEST 52
c2h2-gpw-restore.inp -32.50190280909845 WRONG RESULT TEST 1
c2h2-gpw-restore.inp 0.101704 WRONG RESULT TEST 52
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-lvlshift (47 of 215) done in 13.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-plus_u (48 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-plus_u
H2O-rks-diag.inp -0.05974826042072 WRONG RESULT TEST 24
H2O-rks-otcg.inp -0.05261269242954 WRONG RESULT TEST 24
H2O-uks-diag.inp -0.06806948322636 WRONG RESULT TEST 24
H2O-uks-otcg.inp -0.08527340844532 WRONG RESULT TEST 24
H2O-rks-diag-mulliken.inp -9.69043158605895 WRONG RESULT TEST 24
H2O-rks-otcg-mulliken.inp -11.11974335050323 WRONG RESULT TEST 24
H2O-uks-diag-mulliken.inp -10.51788302928809 WRONG RESULT TEST 24
H2O-uks-otcg-mulliken.inp -25.84434346840261 WRONG RESULT TEST 24
H2O-rks-diag-lowdin.inp 0.02394497388527 WRONG RESULT TEST 24
H2O-rks-otcg-lowdin.inp 0.02406455400018 WRONG RESULT TEST 24
H2O-uks-diag-lowdin.inp 0.00275656132052 WRONG RESULT TEST 24
H2O-uks-otcg-lowdin.inp 0.00235590521432 WRONG RESULT TEST 24
H2O-rks-u_ramping.inp -0.02542022124449 WRONG RESULT TEST 24
H2O-uks-u_ramping.inp -4.92215485054872 WRONG RESULT TEST 24
H2O-rks-u_ramping_reset.inp 0.00000000000000 WRONG RESULT TEST 24
H2O-uks-u_ramping_reset.inp 0.00000000000000 WRONG RESULT TEST 24
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-plus_u (48 of 215) done in 197.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-embed (49 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-embed
H2O_H2_pbe.inp RUNTIME FAIL
H2O_H2_pbe_mp2.inp RUNTIME FAIL
H2O_H2_pbe_rpa_restart.inp RUNTIME FAIL
H4_H8_pbe_pbe0_const_pot.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-embed (49 of 215) done in 731.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ps-implicit-1-3 (50 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ps-implicit-1-3
Ar_mixed_aa_planar.inp -15831.86481003067820 WRONG RESULT TEST 1
Ar_mixed_planar.inp -53.65125508253860 WRONG RESULT TEST 1
Ar_mixed_aa_planar-ns_cell.inp -39.83921710774506 WRONG RESULT TEST 1
Ar_spatial_dep_dielec.inp RUNTIME FAIL
Ar_mixed_aa_planar-osc-field.inp 62866.55950209344155 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ps-implicit-1-3 (50 of 215) done in 24.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-admm-4 (51 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-admm-4
H2+-BLOCKED-PURIFY-BLOCKED.inp -4.40465052951327 WRONG RESULT TEST 1
2H2O-BLOCKED-PURIFY-OFF.inp -68.56015560974842 WRONG RESULT TEST 1
2H2O-BLOCKED-PURIFY-FULL.inp -68.55992036602440 WRONG RESULT TEST 1
2H2O-BLOCKED-PURIFY-BLOCKED.inp -68.56015560974842 WRONG RESULT TEST 1
MD-1.inp -17.45163931739182 WRONG RESULT TEST 1
MD-2_OT.inp -26.34970254165717 WRONG RESULT TEST 1
MD-2_no_OT.inp -16.56392470636316 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-admm-4 (51 of 215) done in 11.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/ATOM/regtest-1 (52 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/ATOM/regtest-1
Ac.inp -24338.791030114273 OK ( 0.03 sec)
Ag.inp -5315.691187428860 OK ( 0.18 sec)
Al.inp -242.815232497788 OK ( 0.12 sec)
Am.inp -30427.792798442311 OK ( 0.19 sec)
Ar.inp -526.694446799815 OK ( 0.12 sec)
As.inp -2260.822276847687 OK ( 0.16 sec)
At.inp -21838.167125322816 OK ( 0.03 sec)
Au.inp -19017.203789898362 OK ( 0.07 sec)
Ba.inp -8135.267022793045 OK ( 0.06 sec)
Be.inp -12.028666750855 OK ( 0.03 sec)
Bi.inp -21538.492056252438 OK ( 0.25 sec)
B.inp -24.642996122824 OK ( 0.14 sec)
Bk.inp -29092.102935137107 OK ( 0.11 sec)
Br.inp -2573.230344502090 OK ( 0.02 sec)
Ca.inp -36.624348718726 OK ( 0.04 sec)
Cd.inp -4755.162250522522 OK ( 0.02 sec)
Ce.inp -7580.953295739664 OK ( 0.10 sec)
Cf.inp -32945.088998311265 OK ( 0.05 sec)
C.inp -37.800453482378 OK ( 0.10 sec)
Cl.inp -12.014421996940 OK ( 0.03 sec)
Cm.inp -32145.587504855786 OK ( 0.05 sec)
Co.inp -1380.064008932945 OK ( 0.09 sec)
Cr.inp -1048.280115347603 OK ( 0.11 sec)
Cs.inp -7783.852858866926 OK ( 0.15 sec)
Cu.inp -1664.363882422070 OK ( 0.19 sec)
Dy.inp -12505.237590710074 OK ( 0.12 sec)
Er.inp -13458.562631209134 OK ( 0.14 sec)
Es.inp -29422.852775270821 OK ( 0.02 sec)
Eu.inp -11103.332486243122 OK ( 0.12 sec)
Fe.inp -1271.081732376031 OK ( 0.02 sec)
F.inp -24.155930244393 OK ( 0.04 sec)
Fm.inp -31274.345815344655 OK ( 0.11 sec)
Fr.inp -24256.533496930453 OK ( 0.11 sec)
Ga.inp -141.305136524845 OK ( 0.04 sec)
Gd.inp -10382.687670791600 OK ( 0.09 sec)
Ge.inp -2076.605271023535 OK ( 0.23 sec)
He.inp -2.855160426154 OK ( 0.01 sec)
Hf.inp -14315.157855084746 OK ( 0.06 sec)
Hg.inp -18489.969415112337 OK ( 0.20 sec)
H.inp -0.457648648451 OK ( 0.03 sec)
Ho.inp -12061.463640656406 OK ( 0.11 sec)
I.inp -6277.337937891351 OK ( 0.01 sec)
In.inp -5742.002592064520 OK ( 0.17 sec)
Ir.inp -16809.392853649319 OK ( 0.16 sec)
K.inp -599.894767798057 OK ( 0.01 sec)
Kr.inp -1202.238539503365 OK ( 0.04 sec)
La.inp -8907.178393448188 OK ( 0.05 sec)
Li.inp -7.448964316275 OK ( 0.01 sec)
Lr.inp -33560.761446558608 OK ( 0.08 sec)
Lu.inp -13847.754838320017 OK ( 0.05 sec)
Md.inp -32034.920390458974 OK ( 0.07 sec)
Mg.inp -199.838235999814 OK ( 0.01 sec)
Mn.inp -1148.426745992363 OK ( 0.09 sec)
Mo.inp -7.280764062212 OK ( 0.04 sec)
Na.inp -162.164361900048 OK ( 0.27 sec)
Nb.inp -3788.706944734601 OK ( 0.10 sec)
Nd.inp -9285.360557295497 OK ( 0.27 sec)
Ne.inp -128.784840363445 OK ( 0.24 sec)
Ni.inp -1507.584369129010 OK ( 0.18 sec)
N.inp -54.324392743876 OK ( 0.05 sec)
No.inp -32781.062987847050 OK ( 0.05 sec)
Np.inp -26324.227023421867 OK ( 0.05 sec)
O.inp -74.916452218172 OK ( 0.05 sec)
Os.inp -16293.593739778951 OK ( 0.09 sec)
Pa.inp -25009.637645804334 OK ( 0.11 sec)
Pb.inp -19523.620036653585 OK ( 0.17 sec)
Pd.inp -4937.941493761939 OK ( 0.19 sec)
P.inp -341.025422074612 OK ( 0.29 sec)
Pm.inp -9651.249736044909 OK ( 0.09 sec)
Po.inp -20670.502303047419 OK ( 0.10 sec)
Pr.inp -8895.969300207917 OK ( 0.07 sec)
Pt.inp -16995.855824396429 OK ( 0.06 sec)
Pu.inp -27028.459891878902 OK ( 0.18 sec)
Ra.inp -14723.104398983778 OK ( 0.05 sec)
Rb.inp -2936.319637163674 OK ( 0.20 sec)
Re.inp -15779.783125021451 OK ( 0.05 sec)
Rh.inp -4682.991529519697 OK ( 0.03 sec)
Rn.inp -21819.776384259480 OK ( 0.27 sec)
Ru.inp -4438.882360361496 OK ( 0.10 sec)
Sb.inp -6310.230407621426 OK ( 0.10 sec)
Sc.inp -758.665287388332 OK ( 0.09 sec)
Se.inp -2401.120959563842 OK ( 0.16 sec)
Si.inp -289.360567005378 OK ( 0.11 sec)
S.inp -398.093297681922 OK ( 0.11 sec)
Sm.inp -10038.122558654801 OK ( 0.15 sec)
Sn.inp -6019.814831869634 OK ( 0.11 sec)
Sr.inp -3129.388218546500 OK ( 0.09 sec)
Ta.inp -14795.474901677357 OK ( 0.11 sec)
Tb.inp -11229.649115708369 OK ( 0.06 sec)
Tc.inp -4206.714144398891 OK ( 0.05 sec)
Te.inp -6614.277191170438 OK ( 0.15 sec)
Th.inp -24362.665311390036 OK ( 0.18 sec)
Ti.inp -849.069869775768 OK ( 0.15 sec)
Tl.inp -18964.980392422771 OK ( 0.06 sec)
Tm.inp -12943.673231341272 OK ( 0.18 sec)
U.inp -25598.130377186029 OK ( 0.36 sec)
V.inp -941.660675122607 OK ( 0.03 sec)
W.inp -15283.018032218337 OK ( 0.11 sec)
Xe.inp -5307.534782330829 OK ( 0.09 sec)
Yb.inp -13395.794054369204 OK ( 0.06 sec)
Y.inp -3333.557345854178 OK ( 0.05 sec)
Zn.inp -1699.535304184782 OK ( 0.04 sec)
Zr.inp -3536.662607697596 OK ( 0.09 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/ATOM/regtest-1 (52 of 215) done in 27.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gw-ic-model (53 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gw-ic-model
IC_no_wf_update.inp RUNTIME FAIL
IC_wavefunction_update.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gw-ic-model (53 of 215) done in 469.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-almo-md (54 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-almo-md
almo-md-full-scf.inp RUNTIME FAIL
almo-md-full-x-then-scf.inp RUNTIME FAIL
almo-md-no-aspc.inp RUNTIME FAIL
xalmo-scf-md.inp RUNTIME FAIL
almo-md.inp RUNTIME FAIL
almo-md-wannier.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-almo-md (54 of 215) done in 24.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-pao-1 (55 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-pao-1
H2_ref.inp -1.134516946359998 WRONG RESULT TEST 11
H2_pao_exp.inp RUNTIME FAIL
H2_pao_fock.inp -1.142917218840416 WRONG RESULT TEST 11
H2_pao_rotinv.inp -1.143237336548594 WRONG RESULT TEST 11
H2_pao_gth.inp RUNTIME FAIL
H2_pao_MD.inp RUNTIME FAIL
H2_pao_exp_checkgrad.inp - OK ( 1.37 sec)
H2_pao_fock_checkgrad.inp - OK ( 2.33 sec)
H2_pao_rotinv_checkgrad.inp - OK ( 1.60 sec)
H2_pao_gth_checkgrad.inp - OK ( 4.25 sec)
H2_pao_fock_checkforces.inp - RUNTIME FAIL
H2_pao_rotinv_checkforces.inp - RUNTIME FAIL
H2O_hybrid_ML.inp -18.886804690512374 WRONG RESULT TEST 11
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-pao-1 (55 of 215) done in 76.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ri-mp2 (56 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ri-mp2
RI_MP2_H2O.inp -43.036253871711665 WRONG RESULT TEST 11
RI_MP2_H2O_MME.inp -37.815335966810167 WRONG RESULT TEST 11
RI_MP2_H2O_NONORTHO_MME.inp -37.817577398236750 WRONG RESULT TEST 11
RI_MP2_CH3.inp -18.294160329299608 WRONG RESULT TEST 11
opt_basis_O_ext_init.inp RUNTIME FAIL
opt_basis_O_auto_gen.inp RUNTIME FAIL
opt_basis_O_num_func.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ri-mp2 (56 of 215) done in 60.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-almo-2 (57 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-almo-2
almo-fullx.inp RUNTIME FAIL
almo-no-deloc.inp RUNTIME FAIL
FH-chain.inp RUNTIME FAIL
ion-pair.inp -279.320437853535168 WRONG RESULT TEST 11
LiF.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-almo-2 (57 of 215) done in 12.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nonortho (58 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nonortho
graphite.inp -0.165266904058E+02 WRONG RESULT TEST 2
graphite2.inp -0.158004733982E+02 RUNTIME FAIL
graphite3.inp -0.165266904058E+02 WRONG RESULT TEST 2
graphite-stm.inp - RUNTIME FAIL
graphite-lumo.inp -14.892843 WRONG RESULT TEST 30
graph_b111.inp RUNTIME FAIL
graph_b111_gapw.inp 5.06425218E+02 WRONG RESULT TEST 31
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nonortho (58 of 215) done in 9.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gapw-4 (59 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gapw-4
CO.inp -164.51825135217055 WRONG RESULT TEST 1
CO_xastpxfh.inp -144.16393650264536 WRONG RESULT TEST 1
CO_xastpxfh_locall.inp -143.45745871276497 WRONG RESULT TEST 1
CO_xastpxfh_150Ry.inp -144.47543641649742 WRONG RESULT TEST 1
CO_xastpxfh_pdos.inp -144.16393650264536 WRONG RESULT TEST 1
H2O_gpw.inp -46.96939845414737 WRONG RESULT TEST 1
Ne-BP.inp -139.86405306135620 WRONG RESULT TEST 1
H2O_gpw_full_gapw.inp -46.96939845414737 WRONG RESULT TEST 1
H2O_Onopaw.inp -46.96939845414737 WRONG RESULT TEST 1
H2O_allnopaw.inp -43.89302219877322 WRONG RESULT TEST 1
H2O_Hnopaw_pp.inp -33.67264277623137 WRONG RESULT TEST 1
H_hf_gapw_forcepaw.inp 0.01614064333837 WRONG RESULT TEST 1
H_hf_gapw_nopaw.inp 0.02044433628425 WRONG RESULT TEST 1
H_hf_gapw_nopaw_full.inp 0.02044433628425 WRONG RESULT TEST 1
H2O_Onopaw_gop.inp -47.73762596611657 WRONG RESULT TEST 1
Fe.inp -1237.37941050213908 WRONG RESULT TEST 1
H2O_constant_extpot_GAPW.inp -43.05801613748612 WRONG RESULT TEST 1
H2O_uniform_efield_GAPW.inp -44.50939571217626 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gapw-4 (59 of 215) done in 21.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/SE/regtest (60 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/SE/regtest
water_3.inp -0.127773471727E+02 OK ( 0.69 sec)
mol.inp -0.722348682571E+02 WRONG RESULT TEST 2
h2_dbg_0.inp -0.752127006152E-02 OK ( 0.36 sec)
h2_dbg_1.inp 0.744910443617E-01 OK ( 0.39 sec)
h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.03 sec)
h2_dbg_-2.inp -14.74473538369448 OK ( 0.04 sec)
water_3_fdbg.inp -348.94150458005095 OK ( 1.77 sec)
water_3_fdbg_inv.inp -352.12828908277061 OK ( 1.81 sec)
water_3_full.inp -12.8190719912 OK ( 1.55 sec)
water_3_full_num.inp -12.8190719693 OK ( 3.35 sec)
water_3_NOwalls.inp -0.127907027267E+02 OK ( 8.74 sec)
water_3_walls.inp -0.127764135533E+02 OK ( 5.74 sec)
water_3_walls_q.inp -0.127866977452E+02 OK ( 6.55 sec)
zwitt.inp -0.336403827276E+02 WRONG RESULT TEST 2
mol_CSVR_gen1.inp -0.385267147766E+02 WRONG RESULT TEST 2
mol_CSVR_gen2.inp -0.385116099238E+02 WRONG RESULT TEST 2
mol_CSVR_gen3.inp -0.385365441480E+02 WRONG RESULT TEST 2
mol_sph_cut.inp -0.715538675115E+02 WRONG RESULT TEST 2
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/SE/regtest (60 of 215) done in 49.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-7-2 (61 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-7-2
UO2-2x2x2-coord-scaled-2.inp -77.479419081562384 WRONG RESULT TEST 11
UO2-2x2x2-coord-scaled-3.inp -77.479419081565908 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-1.inp -77.470580056122998 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-2.inp -77.447992091257419 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-3.inp -77.421125713833845 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-4.inp -77.399913001505240 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-cs-1.inp -118.524587201263273 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-cs-2.inp -118.495909458978531 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-cs-3.inp -118.465492561135108 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-cs-4.inp -118.447647258933415 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-scaled-1.inp -77.470580092483203 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-scaled-2.inp -77.447992038930920 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-scaled-3.inp -77.421125372467543 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-scaled-4.inp -77.399912046608293 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.524587596912454 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.495909586768505 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.465491869358914 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.447645693645626 WRONG RESULT TEST 11
UO2-switch2binary_restart-1.inp -77.447326540600898 WRONG RESULT TEST 11
UO2-switch2binary_restart-2.inp -77.396402752011937 WRONG RESULT TEST 11
UO2-switch2binary_restart-3.inp -77.387422937247891 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-cs-5.inp -118.449937002882223 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-cs-6.inp -118.467274639400358 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-cs-7.inp -118.465771512553630 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-cs-8.inp -118.472012612915591 WRONG RESULT TEST 11
UO2-2x2x2-non-harm-cs.inp -118.501920853642901 WRONG RESULT TEST 11
UO2-2x2x2-genpot_units.inp -77.479419075682756 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-npt-nve-1.inp -77.467404873932665 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-npt-nve-2.inp -77.445784772691979 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.526987298364247 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.499646992340104 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-nve-npt-1.inp -77.470445890108351 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-nve-npt-2.inp -77.444203898391862 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.536527154099474 WRONG RESULT TEST 11
UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.536180535191249 WRONG RESULT TEST 11
UO2-2x2x2-cascade-1.inp -77.268514862570086 WRONG RESULT TEST 11
UO2-2x2x2-nocs2cs-nve-1.inp -77.470445890108351 WRONG RESULT TEST 11
UO2-2x2x2-nocs2cs-nve-2.inp -118.492042438082592 WRONG RESULT TEST 11
UO2-2x2x2-nocs2cs-nve-3.inp -77.422042723100745 WRONG RESULT TEST 11
UO2-2x2x2-nocs2cs-nvt-1.inp -77.470580056122998 WRONG RESULT TEST 11
UO2-2x2x2-nocs2cs-nvt-2.inp -118.493299171182855 WRONG RESULT TEST 11
UO2-2x2x2-nocs2cs-nvt-3.inp -77.423732555652748 WRONG RESULT TEST 11
UO2-2x2x2-nocs2cs-npt-1.inp -77.467404873932665 WRONG RESULT TEST 11
UO2-2x2x2-nocs2cs-npt-2.inp -118.500990474980597 WRONG RESULT TEST 11
UO2-2x2x2-nocs2cs-npt-3.inp -77.423723721026846 WRONG RESULT TEST 11
UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.470580056122998 WRONG RESULT TEST 11
UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.493299715888554 WRONG RESULT TEST 11
UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.423737208976206 WRONG RESULT TEST 11
UO2-2x2x2-geo_opt-bfgs.inp -77.468177751022878 WRONG RESULT TEST 11
UO2-2x2x2-geo_opt-cg.inp -77.468177751020633 WRONG RESULT TEST 11
UO2-2x2x2-geo_opt-lbfgs.inp -77.468177751023077 WRONG RESULT TEST 11
UO2-2x2x2-cs-geo_opt-bfgs.inp -118.560486039848058 WRONG RESULT TEST 11
UO2-2x2x2-cs-geo_opt-cg.inp -118.560486039855391 WRONG RESULT TEST 11
UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.560486039861047 WRONG RESULT TEST 11
UO2-4x4x4-fixd.inp -619.745973350010786 WRONG RESULT TEST 11
UO2-4x4x4-cs-fixd.inp 0.031836 WRONG RESULT TEST 43
UO2-4x4x4-cs-fixd-restart.inp 0.018971 WRONG RESULT TEST 44
UO2-4x4x4-cs-fixd-nvt.inp 0.045034 WRONG RESULT TEST 54
UO2-4x4x4-cs-fixd-npt.inp 0.015920 WRONG RESULT TEST 54
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-7-2 (61 of 215) done in 48.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nmr-uks-1 (62 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nmr-uks-1
O2-UKS-NMR-1.inp RUNTIME FAIL
O2-UKS-NMR-2.inp RUNTIME FAIL
O2-UKS-NMR-3.inp RUNTIME FAIL
O2-UKS-NMR-4.inp RUNTIME FAIL
O2-UKS-NMR-5.inp RUNTIME FAIL
O2-UKS-NMR-6.inp RUNTIME FAIL
O2-UKS-NMR-7.inp RUNTIME FAIL
O2-UKS-NMR-8.inp RUNTIME FAIL
O2-UKS-NMR-9.inp RUNTIME FAIL
O2-UKS-NMR-10.inp RUNTIME FAIL
O2-UKS-NMR-11.inp RUNTIME FAIL
O2-UKS-NMR-12.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nmr-uks-1 (62 of 215) done in 7.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hfx-periodic (63 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hfx-periodic
H2O-trunc-2.inp -8.61390211986136 WRONG RESULT TEST 1
H2O-trunc-auto.inp -8.61390211986136 WRONG RESULT TEST 1
H2O-coul-0.inp -8.61867035741737 WRONG RESULT TEST 1
H2O-trunc-auto-md.inp -0.655781402430E+02 WRONG RESULT TEST 2
CH3-trunc-auto.inp -43.53096477740301 WRONG RESULT TEST 1
CH3-trunc-1.inp 15.03274023461755 WRONG RESULT TEST 1
CH3-trunc-auto-md.inp -0.541029127294E+02 WRONG RESULT TEST 2
CH3-coul-0.inp 14.92871756376275 WRONG RESULT TEST 1
h2o-respa.inp -100.24017255028218 WRONG RESULT TEST 1
h2o-respa_restart.inp -100.85221855724635 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hfx-periodic (63 of 215) done in 29.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hybrid-4 (64 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hybrid-4
H2_PW_HFX.inp -0.0000000082 WRONG RESULT TEST 22
CH4-PBE0_TC.inp -33.28373916657264 WRONG RESULT TEST 1
CH3-PBE0_TC.inp -41.05660758041085 WRONG RESULT TEST 1
CH3-PBE0_TC_LRC.inp -41.25815040985693 WRONG RESULT TEST 1
CH4-PBE0_TC_LRC.inp -33.45489733508818 WRONG RESULT TEST 1
farming-1.inp - OK ( 5.93 sec)
Ne_hybrid-rcam-b3lyp_tc.inp -144.46978995853797 WRONG RESULT TEST 1
Ne-periodic-shortrange.inp -1151.22367615343501 WRONG RESULT TEST 1
wB97X-V.inp -7.32583746286769 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hybrid-4 (64 of 215) done in 16.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gapw (65 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gapw
H2O-gapw-gth.inp -17.16034506414223 OK ( 0.25 sec)
H2O-gapw-all.inp -75.88129901176877 OK ( 0.35 sec)
H2O-gapw-all_localize.inp 7.0288209646 OK ( 0.19 sec)
H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.28 sec)
H2O-gapw-all_loc_list.inp 6.9876037443 OK ( 0.18 sec)
H2O-gapwxc-gth.inp -42.92736766282489 WRONG RESULT TEST 1
H2S-gapw.inp RUNTIME FAIL
HF_gapw_all_LB.inp -98.78814781400825 OK ( 0.43 sec)
OF_gapw_all_lsd_LB.inp -146.85275843635844 WRONG RESULT TEST 1
H-gapw-all.inp -0.49303180665610 OK ( 0.12 sec)
He2-all.inp -5.00398521082518 OK ( 0.29 sec)
He2-all-md.inp -10.08033773202359 WRONG RESULT TEST 1
H2O-gapw-gth-pvh.inp -17.16034506414223 OK ( 0.28 sec)
H2O-gapw-all_noortho.inp -75.88145710711670 OK ( 0.47 sec)
H2O-gapw-all_localize_noortho.inp 7.0317611591 OK ( 0.24 sec)
H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.33 sec)
Be_GAPW.inp RUNTIME FAIL
Na_atom.inp -161.55910601937930 WRONG RESULT TEST 1
h2o_dist.inp -17.39306496695135 WRONG RESULT TEST 1
H2S-gapw-gop.inp RUNTIME FAIL
H2S-gapw-ot.inp RUNTIME FAIL
H2S-gapw-gop-ot.inp -24.37385351574337 WRONG RESULT TEST 1
xrd.inp - OK ( 0.69 sec)
HF_gapw_TPSS.inp -138.82127109642380 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gapw (65 of 215) done in 43.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nmr-6 (66 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nmr-6
ch4-gapw-1.inp RUNTIME FAIL
ch4-gapw-2.inp RUNTIME FAIL
ch4-gapw-3.inp RUNTIME FAIL
ch4-gapw-4.inp RUNTIME FAIL
ch4-gapw-5.inp RUNTIME FAIL
no-gapw-1.inp RUNTIME FAIL
no-gapw-2.inp RUNTIME FAIL
no-gapw-3.inp RUNTIME FAIL
no-gapw-4.inp RUNTIME FAIL
no-gapw-5.inp RUNTIME FAIL
ch4-gapw-1-distributed.inp RUNTIME FAIL
ch4-gapw-1-replicated.inp RUNTIME FAIL
no-gapw-1-distributed.inp RUNTIME FAIL
no-gapw-1-replicated.inp RUNTIME FAIL
w2_qmmm-1.inp 0.426399E+03 WRONG RESULT TEST 14
w2_qmmm-2.inp 0.426398E+03 WRONG RESULT TEST 14
w2_qmmm-3.inp 0.427368E+03 WRONG RESULT TEST 14
ch4-gapw-gpw-1.inp 0.163308E+03 OK ( 0.40 sec)
no-gapw-gpw-1.inp 0.165420E+04 OK ( 0.68 sec)
h2-gapw-1.inp 0.327546E+02 WRONG RESULT TEST 14
ch3m-gapw-1.inp RUNTIME FAIL
ch3p-gapw-1.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nmr-6 (66 of 215) done in 15.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ot-1 (67 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ot-1
H2O.inp -43.21812945675916 WRONG RESULT TEST 1
H2O-print.inp -43.21812945675929 WRONG RESULT TEST 1
H2O-OT-1.inp -43.23450019758124 WRONG RESULT TEST 1
H2O-OT-2.inp -43.21809010290787 WRONG RESULT TEST 1
H2O-OT-3.inp -43.34364600722396 WRONG RESULT TEST 1
H2O-OT-4.inp -43.20261624215420 WRONG RESULT TEST 1
H2O-OT-5.inp -43.34267916206876 WRONG RESULT TEST 1
H2-1.inp -2.29622446194199 WRONG RESULT TEST 1
H2-2.inp -2.88046969272065 WRONG RESULT TEST 1
H2-3.inp -2.25007636140906 WRONG RESULT TEST 1
Ar-14.inp -42.53197640088613 WRONG RESULT TEST 1
Ar-15.inp -43.68546232674552 WRONG RESULT TEST 1
Ar-16.inp -42.53197640088613 WRONG RESULT TEST 1
Ar-17.inp -43.69265081271564 WRONG RESULT TEST 1
Ar-18.inp -42.53197640088613 WRONG RESULT TEST 1
Ar-19.inp -43.69196311102426 WRONG RESULT TEST 1
Ar-20.inp -42.53197640088613 WRONG RESULT TEST 1
Ar-21.inp -43.68672863597261 WRONG RESULT TEST 1
H2O-7.inp -45.66806195021070 WRONG RESULT TEST 1
H2O-8.inp -63.00463518647295 WRONG RESULT TEST 1
H2O-9.inp -63.10553877866278 WRONG RESULT TEST 1
H2O-10.inp -63.55074701631637 WRONG RESULT TEST 1
H2O-OT-ASPC-1.inp -43.21822011524980 WRONG RESULT TEST 1
H2O-OT-ASPC-2.inp -43.21933325894579 WRONG RESULT TEST 1
H2O-OT-ASPC-3.inp -43.21813998640636 WRONG RESULT TEST 1
H2O-OT-ASPC-4.inp -43.22107962999019 WRONG RESULT TEST 1
H2O-OT-ASPC-5.inp -43.21816412791730 WRONG RESULT TEST 1
H2O-OT-ASPC-6.inp -42.93179647709177 WRONG RESULT TEST 1
H2O-bs_input.inp -43.21811314354481 WRONG RESULT TEST 1
H2O-broyden-1.inp -2.85609863196802 WRONG RESULT TEST 1
H2O-broyden-2.inp -0.55010673600073 WRONG RESULT TEST 1
H2O-inverse_up.inp -43.31153878692816 WRONG RESULT TEST 1
H2O-magnetic.inp 15.06570810 WRONG RESULT TEST 17
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ot-1 (67 of 215) done in 46.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-cdft (68 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-cdft
HeH-water-noconstraint.inp -5.90182196629378 WRONG RESULT TEST 1
HeH-water-cdft-state-1.inp - OK ( 3.14 sec)
HeH-water-cdft-state-2.inp - OK ( 32.37 sec)
HeH-water-mixed-cdft-1.inp 98117.733516840468 WRONG RESULT TEST 75
HeH-water-mixed-cdft-2.inp RUNTIME FAIL
HeH-water-mixed-cdft-3.inp -5.826921190445300 WRONG RESULT TEST 11
HeH-water-mixed-cdft-4.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-cdft (68 of 215) done in 256.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest-2-2 (69 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest-2-2
Pt-cis-2xpet3Cl2.inp -3116.62376488256950 OK ( 1.13 sec)
ZrF2-PM6.inp -986.05934590948721 OK ( 0.56 sec)
Hg_cat.inp -17.60873200000000 OK ( 0.13 sec)
Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec)
Hg_dicat2.inp 679.86329923655944 OK ( 0.04 sec)
Hg_dicat3.inp 679.86329923655944 OK ( 0.03 sec)
Fe2.inp -841.18110698087855 OK ( 0.15 sec)
FeC.inp -545.05816363206486 OK ( 0.15 sec)
FeH_1cat.inp -427.83088810217509 OK ( 0.20 sec)
FeH_7cat.inp -144.32569270051394 OK ( 0.14 sec)
FeH_8cat.inp -46.77363824958211 OK ( 0.17 sec)
FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec)
Pt-cis-2xpet3Cl2-si.inp -3116.33141968345990 OK ( 1.07 sec)
Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488256950 OK ( 1.13 sec)
CH3Cl2.inp -675.24590158166939 OK ( 1.79 sec)
c2h5cl.inp -567.95662868872785 OK ( 6.95 sec)
sio2.inp -655.26147156432000 OK ( 2.33 sec)
stp1.inp -1789.84713338782331 OK ( 0.12 sec)
stp2.inp -1866.80999960501572 OK ( 0.17 sec)
stp3.inp -1830.57737362865646 OK ( 0.15 sec)
stp4.inp -1855.59205973407666 OK ( 0.15 sec)
stp6.inp -1789.84713338782331 OK ( 0.13 sec)
scan_zn_1w_cp2k.inp -282.31129947389212 OK ( 1.49 sec)
zn_1w_debug.inp -329.29454943651854 OK ( 7.07 sec)
H2O-32.inp -10178.11028409189203 OK ( 0.32 sec)
O2-UKS-MNDO-relax_multip.inp -641.59778113983691 OK ( 0.45 sec)
2h2o_disp1.inp -649.05174548613434 OK ( 0.09 sec)
2h2o_disp2.inp -649.05174548613434 OK ( 0.09 sec)
2h2o_disp3.inp -649.14047694570934 OK ( 0.40 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest-2-2 (69 of 215) done in 32.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gapw-1 (70 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gapw-1
CO.inp -110.24233126964329 OK ( 0.28 sec)
CO_xastphh.inp -100.25171069154644 OK ( 0.60 sec)
CO_xastphh_r.inp -144.81970582379009 WRONG RESULT TEST 1
CO_xastpfh.inp -138.87192236210186 WRONG RESULT TEST 1
c8_pmix_gapw_all.inp -327.41575140521826 WRONG RESULT TEST 1
c8_pmix_gapw_all_xashh.inp -324.58258528599413 WRONG RESULT TEST 1
c8_broy_gapw_all.inp -378.32272964830941 WRONG RESULT TEST 1
c8_broy_gapw_all_xashh.inp -326.15120980347410 WRONG RESULT TEST 1
CO_xastpfh_gsot.inp -138.87253203222656 WRONG RESULT TEST 1
CO_xastpflex.inp -104.77564814885461 OK ( 6.61 sec)
CO_xastpflex_c0.3l0.7.inp -96.35063316033636 OK ( 0.93 sec)
CO_xastpflex_c0.3.inp -96.24333752490470 OK ( 0.96 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gapw-1 (70 of 215) done in 52.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ps-implicit-1-1 (71 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ps-implicit-1-1
Ar_periodic.inp -46.91206812860918 WRONG RESULT TEST 1
Ar_mixed_periodic_aa_planar.inp -47.02416062885180 WRONG RESULT TEST 1
Ar_mixed_cuboidal.inp -46.88228832403635 WRONG RESULT TEST 1
Ar_mixed_cylindrical.inp -47.00874738937979 WRONG RESULT TEST 1
Ar_neumann_x_periodic_yz.inp -23.59975694841526 WRONG RESULT TEST 1
Ar_neumann_z_periodic_xy.inp -23.59970139130294 WRONG RESULT TEST 1
Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -32.87275083279147 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ps-implicit-1-1 (71 of 215) done in 25.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-pao-4 (72 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-pao-4
H2_dist_0.7_pao.inp -1.156153151876355 WRONG RESULT TEST 11
H2_dist_0.9_pao.inp -1.131231387168785 WRONG RESULT TEST 11
H2_dist_1.2_pao.inp -1.076053779137393 WRONG RESULT TEST 11
H2_dist_0.9_GP.inp -1.134968630458959 WRONG RESULT TEST 11
H2_dist_0.9_NN.inp -1.135030213232517 WRONG RESULT TEST 11
H2_dist_0.9_LAZY.inp -1.134632702692150 WRONG RESULT TEST 11
H2_GP_pot_checkforces.inp - RUNTIME FAIL
H2_GP_overlap_checkforces.inp - RUNTIME FAIL
H2_GP_r12_checkforces.inp - RUNTIME FAIL
H2_LAZY_checkforces.inp - RUNTIME FAIL
H2_NN_r12_checkforces.inp - RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-pao-4 (72 of 215) done in 69.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-5 (73 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-5
JAC.inp -0.123353543684E+03 OK ( 1.95 sec)
JAC_us.inp -0.123302841454E+03 OK ( 1.83 sec)
JAC_gen.inp -0.125331681881E+03 OK ( 2.05 sec)
arginine.inp 0.109450724370E+00 OK ( 0.39 sec)
arginine0.inp 0.115267385339E+00 OK ( 0.27 sec)
arginine_crossC.inp 0.115267385339E+00 OK ( 0.26 sec)
water_reord.inp -0.696258814687E-02 WRONG RESULT TEST 2
phenobenz.inp 0.218738848257E+00 OK ( 0.26 sec)
liquid.inp -0.857747949868E+02 OK ( 0.42 sec)
wat125.inp -0.201482786158E+01 OK ( 0.45 sec)
wat125_Tanneal.inp 125.767 OK ( 0.29 sec)
wat125_Tanneal_restart.inp 443.013 OK ( 0.33 sec)
argon_GENPOT.inp -0.211229954170E+00 OK ( 1.65 sec)
H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.14 sec)
H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.15 sec)
argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.65 sec)
H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.21 sec)
acn-2.inp - OK ( 0.73 sec)
H2OFe-5_75-2.inp - OK ( 0.08 sec)
I3.inp 0.128059505703E+02 WRONG RESULT TEST 2
water_tip4p.inp -0.111390529409E-01 OK ( 4.90 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-5 (73 of 215) done in 22.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nmr-1 (74 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nmr-1
H2O-NMR-1.inp RUNTIME FAIL
H2O-NMR-1_rst.inp RUNTIME FAIL
H2O-NMR-2.inp RUNTIME FAIL
H2O-NMR-3.inp RUNTIME FAIL
H2O-NMR-4.inp RUNTIME FAIL
H2O-NMR-5.inp RUNTIME FAIL
H2O-NMR-6.inp RUNTIME FAIL
H2O-NMR-7.inp RUNTIME FAIL
H2O-NMR-8.inp RUNTIME FAIL
H2O-NMR-9.inp RUNTIME FAIL
H2O-NMR-10.inp RUNTIME FAIL
H2O-NMR-11.inp RUNTIME FAIL
H2O-NMR-12.inp RUNTIME FAIL
H2O-NMR-1-postene.inp RUNTIME FAIL
H2O-NMR-1-postgeo.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nmr-1 (74 of 215) done in 13.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ot-2 (75 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ot-2
N3-1.inp -62.09610034866270 WRONG RESULT TEST 1
N3-2.inp -68.35815656633952 WRONG RESULT TEST 1
N3-3.inp -67.27135288331144 WRONG RESULT TEST 1
N3-4.inp -66.96610823481929 WRONG RESULT TEST 1
N3-5.inp -67.54504643205593 WRONG RESULT TEST 1
N3-6.inp -67.41487539153670 WRONG RESULT TEST 1
N3-7.inp -49.56428062417606 WRONG RESULT TEST 1
N3-8.inp -46.28088819793432 WRONG RESULT TEST 1
N3-9.inp -42.21069985642794 WRONG RESULT TEST 1
N3-10.inp -43.10793369085266 WRONG RESULT TEST 1
H2O-sic-ad-1.inp -2.88039405605915 WRONG RESULT TEST 1
H2O-sic-ad-2.inp 3.68948240431890 WRONG RESULT TEST 1
H-1.inp -2.02225681377406 WRONG RESULT TEST 1
H-2.inp -1.93567852915653 WRONG RESULT TEST 1
H2O-1.inp -4.56576766275017 WRONG RESULT TEST 1
H2O.inp 0.11129709636618 WRONG RESULT TEST 1
H2O-dist-1.inp -80.54764766929125 WRONG RESULT TEST 1
H2O-dist-2.inp -80.54764766929125 WRONG RESULT TEST 1
H2O-dist-3.inp -80.54764766929124 WRONG RESULT TEST 1
H2O-dist-4.inp -80.54764766929125 WRONG RESULT TEST 1
H2O-dist-8.inp -31.97314372987763 WRONG RESULT TEST 1
H2_trip.inp -4.67226646961095 WRONG RESULT TEST 1
C-sic-1.inp -14.12133720665737 WRONG RESULT TEST 1
C-sic-2.inp -15.25296097355251 WRONG RESULT TEST 1
C_ot.inp -12.68194500572868 WRONG RESULT TEST 1
C_fermi.inp -18.65897270369160 WRONG RESULT TEST 1
Al_fermi.inp ************************* RUNTIME FAIL
H2O-plan-2.inp - OK ( 0.61 sec)
H2O-plan-3.inp - OK ( 0.62 sec)
H2O-broy.inp -5.11183278099558 WRONG RESULT TEST 1
H2O-dist-17.inp -31.97314372987763 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ot-2 (75 of 215) done in 17.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-almo-1 (76 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-almo-1
almo-x.inp RUNTIME FAIL
almo-guess.inp RUNTIME FAIL
almo-scf.inp RUNTIME FAIL
almo-d.inp -222.792941319006530 WRONG RESULT TEST 11
almo-fullx.inp RUNTIME FAIL
almo-fullx-then-scf.inp RUNTIME FAIL
almo-then-wannier.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-almo-1 (76 of 215) done in 17.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-1-4 (77 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-1-4
multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.26 sec)
multipole_dip_qu.dbg_f_real.inp 0.045112873818484 OK ( 0.87 sec)
multipole_dip_qu.dbg_f_rec.inp -2.068221929106130 OK ( 0.54 sec)
multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 0.46 sec)
multipole_dipole.dbg_f_real.inp -0.386351982869725 OK ( 0.14 sec)
multipole_dipole.dbg_f_rec.inp -0.387546869345748 OK ( 0.84 sec)
multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 0.50 sec)
multipole_quadrupole.dbg_f_real.inp -0.964925621217139 OK ( 0.70 sec)
multipole_quadrupole.dbg_f_rec.inp -1.026475285621586 OK ( 0.91 sec)
deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.51 sec)
deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.19 sec)
multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 0.69 sec)
multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 0.36 sec)
multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 0.33 sec)
multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.10 sec)
multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 0.36 sec)
multipole_dipole.dbg_st.inp 0.0000000107 OK ( 0.66 sec)
multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 0.71 sec)
water_charge_no_array.inp -0.396436748361E-03 OK ( 3.83 sec)
water_charge_array.inp -0.396436748361E-03 OK ( 3.49 sec)
water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 3.68 sec)
water_charge_array_ewald.inp -0.396497432807E-03 OK ( 3.53 sec)
water_charge_no_array_pme.inp -0.355829644230E-02 WRONG RESULT TEST 2
water_charge_array_pme.inp -0.355829644230E-02 WRONG RESULT TEST 2
argon_atprop.inp -0.211229963864E+00 OK ( 1.68 sec)
water_atprop_spme.inp 0.374760458659E-02 OK ( 4.41 sec)
water_atprop_pme.inp -0.268656316619E-02 WRONG RESULT TEST 2
water_atprop_ewald.inp 0.375664704476E-02 WRONG RESULT TEST 2
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-1-4 (77 of 215) done in 51.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest-3-4 (78 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest-3-4
SiO2_lr_quad.inp -80.527386668920826 OK ( 1.68 sec)
Al2O3.inp -202.455703790494681 NEW ( 0.35 sec)
gly_noangvel.inp -0.496541901720E+02 OK ( 2.35 sec)
Co_complex.inp -134.129933982136208 OK ( 0.52 sec)
N3_rp_md.inp -270.165560049583860 OK ( 3.02 sec)
N3_dp_md.inp -270.165693708852359 OK ( 4.17 sec)
N3_rp_dp_md.inp -270.165612978416959 OK ( 3.82 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest-3-4 (78 of 215) done in 19.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mp2-3 (79 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mp2-3
H2O-03.inp 166.591770348199873 WRONG RESULT TEST 11
CH3_GPW.inp -18.292856078061909 WRONG RESULT TEST 11
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mp2-3 (79 of 215) done in 8.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sccs-2 (80 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sccs-2
H2O_sccs_otdiis_cd5.inp -23.29472247187844 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sccs-2 (80 of 215) done in 53.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-dm-ls-scf-3 (81 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-dm-ls-scf-3
H2O-32-dftb-ls-7.inp -65.166250628181075 WRONG RESULT TEST 11
H2O-32-dftb-ls-8.inp -65.166250912801388 WRONG RESULT TEST 11
H2O-32-dftb-trs4-dyn.inp -32.580662498436183 WRONG RESULT TEST 11
H2_curvy-1.inp -51.236709565473575 WRONG RESULT TEST 11
H2_curvy-2.inp -51.236565114787723 WRONG RESULT TEST 11
H2_curvy-3.inp -51.236709565473575 WRONG RESULT TEST 11
H2O-chebyshev-01.inp -32.580663865347923 WRONG RESULT TEST 11
H2O-ewindow-01.inp -41.810910728414115 WRONG RESULT TEST 11
H2O-dft-ecube.inp 68.898196765413729 WRONG RESULT TEST 11
H2O-dipole.inp -1.01907240 WRONG RESULT TEST 39
H2O-restart-write.inp 68.898196765413729 WRONG RESULT TEST 11
H2O-restart-read.inp 2.318135874092993 WRONG RESULT TEST 11
H2O-restart-read-curvy.inp 90.170075927039136 WRONG RESULT TEST 11
H2O-curvy-prop.inp -41.129991607962971 WRONG RESULT TEST 11
H2O-dftb-tc2-1.inp -65.166251055708926 WRONG RESULT TEST 11
H2O-dftb-tc2-2.inp -65.166251042384459 WRONG RESULT TEST 11
ch4_DIIS-TRS4.inp -10.358900719765671 WRONG RESULT TEST 11
cho_DIIS-TRS4.inp -62.011694638012543 WRONG RESULT TEST 11
C_TRS4.inp -9.739843540129982 WRONG RESULT TEST 11
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-dm-ls-scf-3 (81 of 215) done in 31.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hole-funct (82 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hole-funct
CH_BeckeRoussel_R_0.0.inp -0.65317144093706 WRONG RESULT TEST 1
CH_BeckeRoussel_R_1.0.inp -1.02599294024550 WRONG RESULT TEST 1
H2O_BeckeRoussel_R_0.0.inp -37.57083909536384 WRONG RESULT TEST 1
H2O_BeckeRoussel_R_1.0.inp -32.25522288416823 WRONG RESULT TEST 1
H2O_LDA_HOLE_T_C_LR_1.0.inp -31.94446602940478 WRONG RESULT TEST 1
CH_LDA_HOLE_T_C_LR_1.0.inp -0.78034325909502 WRONG RESULT TEST 1
H2O_PBE_HOLE_T_C_LR_1.0.inp -31.88228285343617 WRONG RESULT TEST 1
CH_PBE_HOLE_T_C_LR_1.0.inp -0.80340739228414 WRONG RESULT TEST 1
CH_GV09_1.0.inp -0.81785231439206 WRONG RESULT TEST 1
H2O_GV09_1.0.inp -29.80802181445014 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hole-funct (82 of 215) done in 12.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/MC/regtest (83 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/MC/regtest
MC_QS.inp -123.67475505 WRONG RESULT TEST 6
MC_QS_restart.inp -123.67665421 WRONG RESULT TEST 6
GEMC_NpT_box1.inp 0.49826574 OK ( 2.00 sec)
GEMC_NVT_box1.inp 0.49803069 OK ( 1.71 sec)
GEMC_swap_box1.inp 0.55872200 OK ( 2.84 sec)
canonical.inp 0.55333815 OK ( 0.24 sec)
canonical_bias.inp 0.38566238 OK ( 0.27 sec)
virial.inp -.723498E+03 OK ( 0.32 sec)
hmc.inp -2.49775342 OK ( 4.30 sec)
MC_QS_cluster.inp -309.62803065627850 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/MC/regtest (83 of 215) done in 21.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest-3-2 (84 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest-3-2
H2_check.inp -0.037115662799135 OK ( 0.01 sec)
O2.inp -23.350344185743417 OK ( 1.26 sec)
H2O-3.inp -23.374149178307775 OK ( 4.45 sec)
N3-rp_colvar.inp -270.215634431174408 OK ( 3.27 sec)
Periclase.inp -44.998481897029478 OK ( 1.84 sec)
H2O-MNDO-KDSOd.inp -351.37908064005399 OK ( 1.73 sec)
LM-KSDO.inp -5270.28169316257481 OK ( 1.75 sec)
LM-KSDO-D.inp -5270.37710158086156 OK ( 2.54 sec)
SiO2.inp -2190.75485584763419 OK ( 2.55 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest-3-2 (84 of 215) done in 22.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-bs (85 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-bs
cu2cl6_m1_std.inp -257.84056879648085 WRONG RESULT TEST 1
cu2cl6_m3_std.inp -259.26612431248714 WRONG RESULT TEST 1
cu2cl6_m1_clp6cud9.inp -251.38273352021116 WRONG RESULT TEST 1
cu2cl6_m3_clp6cud9.inp -250.31644445000364 WRONG RESULT TEST 1
o2.inp -109.41459187863457 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-bs (85 of 215) done in 19.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-dft-filtermat (86 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-dft-filtermat
Si_bulk8.inp RUNTIME FAIL
Si_bulk8-2.inp RUNTIME FAIL
Si_bulk8-3.inp RUNTIME FAIL
Si_bulk8-4.inp RUNTIME FAIL
Si_bulk8-5.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-dft-filtermat (86 of 215) done in 6.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nmr-4 (87 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nmr-4
he-gapw-1.inp RUNTIME FAIL
h2o-gapw-1.inp RUNTIME FAIL
ch4-gapw-1.inp RUNTIME FAIL
o2-gapw-uks-1.inp RUNTIME FAIL
he-gapw-no-soft-1.inp 0.805904E-06 WRONG RESULT TEST 14
c2h2_list-1.inp RUNTIME FAIL
no_list-1.inp RUNTIME FAIL
h2o-no2-selected-states-1.inp 0.459048E+03 OK ( 2.28 sec)
h2o-no2-selected-states-2.inp 0.312850E+03 OK ( 3.54 sec)
w2_3-selected-states-1.inp RUNTIME FAIL
w2_3-selected-states-2.inp RUNTIME FAIL
ch4-gapw-restart-1.inp RUNTIME FAIL
o2-gapw-uks-restart-1.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nmr-4 (87 of 215) done in 13.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-7 (88 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-7
si8_pmix_otdiag.inp 1878645939.31502223014832 WRONG RESULT TEST 1
si8_broy_kry.inp 7.05044391151906 WRONG RESULT TEST 1
si8_broy_kry_r.inp 479719.05983169854153 WRONG RESULT TEST 1
H2O-meta-mindisp.inp -0.411013652740E+02 WRONG RESULT TEST 2
H2O-meta-mindisp2.inp -0.410707295596E+02 WRONG RESULT TEST 2
si8_broy_lsd.inp 69.77685553225395 WRONG RESULT TEST 1
md-01.inp -0.445848141626E-01 WRONG RESULT TEST 2
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-7 (88 of 215) done in 98.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-pol (89 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-pol
H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.24 sec)
H2OandI-dangchang.inp -0.264972264736E+01 OK ( 1.55 sec)
deca_cg.inp -0.710872118265617 OK ( 0.04 sec)
deca_sc.inp -0.252779471272459 OK ( 0.05 sec)
ethanol_cg.inp -0.092377428773621 OK ( 0.02 sec)
ethanol_sc.inp -0.092377428770884 OK ( 0.02 sec)
nacl_cg.inp -160.303854183953717 OK ( 0.14 sec)
nacl_sc.inp -160.303854183862143 OK ( 0.23 sec)
quartz_cg.inp 0.110910625643E+02 OK ( 4.97 sec)
quartz_sc.inp 0.110910625668E+02 OK ( 4.76 sec)
flibe.inp -0.117512040363E+01 OK ( 0.33 sec)
fli_small1.inp 1.310083443876858 OK ( 0.03 sec)
fli_small2.inp -0.280532103030175 OK ( 0.04 sec)
fli_small3.inp -0.204261021617205 OK ( 0.04 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-pol (89 of 215) done in 16.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-6 (90 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-6
NaCl_fe.inp 0.432055443686E+00 WRONG RESULT TEST 2
water_3_ddist.inp 0.167202626033E-02 WRONG RESULT TEST 2
JAC_distr.inp -0.123353543684E+03 OK ( 2.19 sec)
H2O-32_PME_distr.inp -0.630401108957E+00 WRONG RESULT TEST 2
cf_genpot.inp -0.442467582447E+00 WRONG RESULT TEST 2
Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.76 sec)
Si_tersoff.inp -0.441068723056E+01 OK ( 0.69 sec)
Si_tersoff_2.inp -0.168775130786E+01 OK ( 7.63 sec)
Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.86 sec)
C_tersoff.inp -0.971545611681E+02 OK ( 0.15 sec)
SiH_tersoff.inp -0.343343965527E+01 OK ( 0.11 sec)
ethene_colv1_g.inp 0.646562668072E-02 OK ( 8.07 sec)
ethene_colv2_g.inp 0.176743868467E-01 OK ( 1.27 sec)
nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.68 sec)
water_3_ddist_g.inp 0.167202626033E-02 WRONG RESULT TEST 2
water_3_dist_g.inp -0.900304983224E-02 WRONG RESULT TEST 2
water_3_dist_centers.inp -0.876025331940E-02 WRONG RESULT TEST 2
water_3_dist_centers2.inp -0.750343867294E-02 WRONG RESULT TEST 2
water_3_dist_centers3.inp -0.490086868493E-02 WRONG RESULT TEST 2
cubane_15.inp 0.1137734864 WRONG RESULT TEST 7
cubane_0.inp 0.1137734864 WRONG RESULT TEST 7
cf_genpot_debug.inp - OK ( 0.07 sec)
uo2_buckmorse_nve.inp -0.510308446326E+02 WRONG RESULT TEST 2
water_3_dist_xyz.inp -0.843223473875E-02 WRONG RESULT TEST 2
argon_ext.inp 0.184419373617E-01 OK ( 1.57 sec)
extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.18 sec)
extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.17 sec)
extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.24 sec)
siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.20 sec)
siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.18 sec)
siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.17 sec)
siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.13 sec)
siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.12 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-6 (90 of 215) done in 39.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ps-implicit-1-2 (91 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ps-implicit-1-2
Ar_mixed_periodic_planar.inp -46.93741732932592 WRONG RESULT TEST 1
Ar_mixed_periodic_cuboidal.inp -46.93724682847140 WRONG RESULT TEST 1
Ar_mixed_periodic_cylindrical.inp -46.88062528975775 WRONG RESULT TEST 1
Ar_mixed_periodic_cylindrical_yaa_zaa.inp -32.92203964523134 WRONG RESULT TEST 1
Ar_neumann.inp -46.14131897380675 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ps-implicit-1-2 (91 of 215) done in 21.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest-2-1 (92 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest-2-1
H2O-MNDO.inp -351.41062851273364 OK ( 0.07 sec)
c2h4.inp -311.78373390456755 OK ( 0.07 sec)
ch2o.inp -475.58698781898647 OK ( 0.24 sec)
ch4.inp -180.05471494670991 OK ( 0.06 sec)
ch4-restart.inp -180.05471494670988 OK ( 0.04 sec)
h2o.inp -348.56201315272006 OK ( 0.45 sec)
h2o_lsd.inp -348.56201315083575 OK ( 0.58 sec)
h2op.inp -325.35457974557704 OK ( 0.11 sec)
hcn.inp -346.49686119222849 OK ( 0.07 sec)
hf.inp -499.98506659307861 OK ( 0.54 sec)
nh4.inp -256.98965446201595 OK ( 0.22 sec)
st.inp -2068.33296097919265 OK ( 1.00 sec)
ch4-ot.inp -180.05385433112920 OK ( 0.21 sec)
h2o_lsd-ot.inp -348.56201309940263 OK ( 4.57 sec)
O-ROKS.inp -316.09951999999998 OK ( 0.03 sec)
O2-ROKS.inp -641.56947944509830 OK ( 0.49 sec)
NO2-ROKS.inp -746.41195758854053 OK ( 0.41 sec)
hf_z.inp -499.28113628477740 OK ( 0.47 sec)
h2o_meta.inp -0.127588615393E+02 OK ( 8.12 sec)
H2O-PDDG.inp -327.87747718063753 OK ( 0.06 sec)
b2h6_pm6.inp -191.26932146375464 OK ( 0.53 sec)
ch2o_pm6.inp -440.23051289700749 OK ( 0.73 sec)
hcn_pm6.inp -314.52868313880816 OK ( 0.39 sec)
md.inp -233.396761017522522 OK ( 0.43 sec)
O2-ROKS-PM6.inp -580.14588779285623 OK ( 0.66 sec)
hcl.inp -279.22122951626670 OK ( 5.03 sec)
hcl_ot.inp -279.22471953348759 OK ( 8.74 sec)
hcl_z.inp -279.21403016786417 OK ( 4.69 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest-2-1 (92 of 215) done in 45.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-dft-vdw-corr-2 (93 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-dft-vdw-corr-2
dftd3_t4.inp -0.02290735609940 OK ( 0.26 sec)
dftd3_t5.inp -0.00007350316099 WRONG RESULT TEST 33
dftd3_t6.inp -154.8841217507 WRONG RESULT TEST 7
dftd3_t7.inp -154.8841124303 WRONG RESULT TEST 7
dftd3_t8.inp -0.00118385230840 WRONG RESULT TEST 33
dftd3_t9.inp -0.00115772641844 OK ( 0.26 sec)
dftd3_t10.inp -0.00117296325816 OK ( 0.27 sec)
dftd3_t11.inp -154.8841257538 WRONG RESULT TEST 7
dftd3_t12.inp -0.00117296325816 OK ( 0.26 sec)
dftd3_t13.inp -0.00045037056834 OK ( 0.14 sec)
dftd3_t14.inp -0.00022349123009 OK ( 0.14 sec)
argon01.inp -85.04629441805065 OK ( 0.23 sec)
argon02.inp -85.20827669187082 OK ( 0.23 sec)
argon03.inp -84.84223597618839 OK ( 0.31 sec)
argon04.inp -84.50690854136573 OK ( 0.29 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-dft-vdw-corr-2 (93 of 215) done in 12.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sparsity (94 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sparsity
Ar-ref-1.inp -84.15694736731871 WRONG RESULT TEST 1
Ar-ref-2.inp -85.86294222401992 WRONG RESULT TEST 1
Ar-ref-3.inp -79.76550412232659 WRONG RESULT TEST 1
Ar-ref-4.inp -89.10097088848559 WRONG RESULT TEST 1
Ar-ref-5.inp RUNTIME FAIL
Ar-ref-6.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sparsity (94 of 215) done in 80.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-admm-2 (95 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-admm-2
CH3-BP-CAUCHY_SUBSPACE.inp -191.53282131195877 WRONG RESULT TEST 1
CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -166.80679745616087 WRONG RESULT TEST 1
CH3-BP-CAUCHY.inp -62.15666954808228 WRONG RESULT TEST 1
CH3-BP-CAUCHY_OT_OFF.inp -180.77030736005861 WRONG RESULT TEST 1
CH4-BP-MO_DIAG.inp -97.88842960317737 WRONG RESULT TEST 1
CH4-BP-MO_NO_DIAG.inp -97.88845866736537 WRONG RESULT TEST 1
CH4-BP-NONE.inp -236.36169363207767 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-admm-2 (95 of 215) done in 8.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-double-hybrid-2 (96 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-double-hybrid-2
H2O_B2GPPLYP.inp RUNTIME FAIL
H2O_DSD-BLYP.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-double-hybrid-2 (96 of 215) done in 49.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest (97 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest
H2O-MNDO.inp -351.41062851273364 OK ( 0.06 sec)
c2h4.inp -311.78373390456755 OK ( 0.06 sec)
ch2o.inp -475.58698781898784 OK ( 0.18 sec)
ch4.inp -180.05471494670991 OK ( 0.06 sec)
ch4-restart.inp -180.05471494670988 OK ( 0.03 sec)
h2o.inp -348.56201315271994 OK ( 0.49 sec)
h2o_lsd.inp -348.56201315083570 OK ( 0.56 sec)
h2op.inp -325.35457974557704 OK ( 0.10 sec)
hcn.inp -346.49686119222849 OK ( 0.08 sec)
hf.inp -499.98506659307873 OK ( 0.71 sec)
nh4.inp -256.98965446201635 OK ( 0.31 sec)
st.inp -2068.33296093100580 OK ( 1.33 sec)
ch4-ot.inp -180.05385433112920 OK ( 0.23 sec)
h2o_lsd-ot.inp -348.56201309940252 OK ( 4.93 sec)
O-ROKS.inp -316.09951999999998 OK ( 0.04 sec)
O2-ROKS.inp -641.56947944509670 OK ( 0.65 sec)
NO2-ROKS.inp -746.41195754911655 OK ( 0.51 sec)
c2h4_rm1.inp -306.76506723638994 OK ( 0.07 sec)
h2op_2.inp -329.25843414344536 OK ( 1.25 sec)
h2po4.inp -2630.34613336780149 OK ( 2.29 sec)
geom.inp -5484.98115383714230 OK ( 2.61 sec)
b2h6_pm6.inp -191.26932146375452 OK ( 0.49 sec)
ch2o_pm6.inp -440.23051289700624 OK ( 0.41 sec)
hcn_pm6.inp -314.52868313880913 OK ( 0.42 sec)
H2O-MNDOD.inp -351.41062850631886 OK ( 0.24 sec)
hcl.inp -277.98253318495534 OK ( 0.06 sec)
brcl.inp -421.70439235613480 OK ( 0.07 sec)
sih_x.inp -96.26092844300446 OK ( 0.06 sec)
sih_y.inp -96.26092844300443 OK ( 0.06 sec)
tio.inp -349.24954119989457 OK ( 0.08 sec)
tio_noheader.inp -349.24954119989457 OK ( 0.09 sec)
H2O-MNDO-si.inp -351.41062850810084 OK ( 0.06 sec)
H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.06 sec)
h2o_gks.inp -312.50238362395925 OK ( 0.06 sec)
h2o_gks_p.inp -312.50255232278852 OK ( 0.85 sec)
h2o_gks_e.inp -312.28506268670395 OK ( 0.62 sec)
ice-ewald-mol.inp -2502.02061965270195 OK ( 0.18 sec)
ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.17 sec)
ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.17 sec)
dimer_atprop.inp -697.08211512090702 OK ( 0.80 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest (97 of 215) done in 30.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-dm-ls-scf-1 (98 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-dm-ls-scf-1
H2-big-1.inp -51.235177820400779 WRONG RESULT TEST 11
H2-big-2.inp -51.235177811160163 WRONG RESULT TEST 11
H2-big-3.inp -51.235721905038389 WRONG RESULT TEST 11
H2-big-4.inp -51.234568572980130 WRONG RESULT TEST 11
H2-big-5.inp -37.786589893368010 WRONG RESULT TEST 11
H2-big-6.inp -37.786589893368010 WRONG RESULT TEST 11
H2-big-7.inp -51.235177820400772 WRONG RESULT TEST 11
H2-big-8.inp -51.235177820400779 WRONG RESULT TEST 11
H2-big-9.inp -51.236901546914112 WRONG RESULT TEST 11
H2-big-10.inp -51.341428960733580 WRONG RESULT TEST 11
H2-big-11.inp -51.341173599087853 WRONG RESULT TEST 11
H2-big-12.inp -51.235177820400779 WRONG RESULT TEST 11
H2O-32-se-ls-2.inp -91.844809918056143 OK ( 0.56 sec)
H2-big-nimages.inp -51.235177820400779 WRONG RESULT TEST 11
H2O-32-dftb-ls-2.inp -32.580663865347923 WRONG RESULT TEST 11
H2O-32-dftb-ls-2-2.inp -32.573033161949262 WRONG RESULT TEST 11
H2O-32-dftb-ls-3.inp -65.166250446035747 WRONG RESULT TEST 11
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-dm-ls-scf-1 (98 of 215) done in 11.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-admm-dm (99 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-admm-dm
CH3-BP-McWeeny.inp -62.20612591654675 WRONG RESULT TEST 1
CH3-BP-NONE_DM.inp -31.49211089556393 WRONG RESULT TEST 1
CH3-BP-NONE_DM_OT_OFF.inp -180.51427229561492 WRONG RESULT TEST 1
CH4-BP-NONE_DM.inp -236.36169371498710 WRONG RESULT TEST 1
CH4-BP-NONE_DM_OT_OFF.inp -916.02503712331247 WRONG RESULT TEST 1
2H2O-BLOCKED-NONE_DM.inp -68.56015560974842 WRONG RESULT TEST 1
H2+-BLOCKED-NONE_DM.inp -3.57919343597291 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-admm-dm (99 of 215) done in 10.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-md-extrap (100 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-md-extrap
extrap-1.inp -88.00894308132335 WRONG RESULT TEST 1
extrap-2.inp -87.32205337199717 WRONG RESULT TEST 1
extrap-3.inp -88.51008957943907 WRONG RESULT TEST 1
extrap-4.inp -87.29593818830811 WRONG RESULT TEST 1
extrap-5.inp -88.51008957943907 WRONG RESULT TEST 1
extrap-6.inp -88.51008841678625 WRONG RESULT TEST 1
extrap-7.inp -88.60235542608962 WRONG RESULT TEST 1
extrap-8.inp -87.32205148044632 WRONG RESULT TEST 1
extrap-9.inp -88.51009172100156 WRONG RESULT TEST 1
extrap-10.inp -88.51008957943907 WRONG RESULT TEST 1
extrap-1-far.inp -118.87637548674084 WRONG RESULT TEST 1
extrap-2-far.inp -118.87637616198052 WRONG RESULT TEST 1
extrap-3-far.inp -118.87637410367114 WRONG RESULT TEST 1
extrap-4-far.inp -118.87637501368104 WRONG RESULT TEST 1
extrap-5-far.inp -118.87637410367131 WRONG RESULT TEST 1
extrap-6-far.inp -118.87637160507973 WRONG RESULT TEST 1
extrap-7-far.inp -118.72856310809823 WRONG RESULT TEST 1
extrap-8-far.inp -118.87637407423938 WRONG RESULT TEST 1
extrap-9-far.inp -118.87637018772402 WRONG RESULT TEST 1
extrap-10-far.inp -118.87637410367117 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-md-extrap (100 of 215) done in 25.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-double-hybrid-3 (101 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-double-hybrid-3
H2O_B2PLYP_D3.inp RUNTIME FAIL
CH3_B2PLYP_allelec.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-double-hybrid-3 (101 of 215) done in 45.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ps-implicit-2-3 (102 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ps-implicit-2-3
H2O_mixed_periodic_cuboidal.inp -44.80684909209696 WRONG RESULT TEST 1
H2O_mixed_periodic_cylindrical.inp -46.31776450804367 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ps-implicit-2-3 (102 of 215) done in 4.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-2-2 (103 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-2-2
H2O-meta_kinds.inp -14.57532097291773 WRONG RESULT TEST 1
H2O-meta.inp -14.86600837900859 WRONG RESULT TEST 1
H2O-meta_res0.inp -2.12620059363113 WRONG RESULT TEST 1
H2O-meta_res1.inp -6.13954073115340 WRONG RESULT TEST 1
H2O-meta_res2.inp -15.17560950838782 WRONG RESULT TEST 1
H2O-meta_res3.inp -15.58509364845217 WRONG RESULT TEST 1
H2O-tpss.inp -36.79006404009690 WRONG RESULT TEST 1
H2O-tpss_new.inp -36.79006404009690 WRONG RESULT TEST 1
farming.inp - OK ( 0.63 sec)
H2O-meta_coord.inp -0.199959793821E+02 WRONG RESULT TEST 2
H2O-meta_coord_1.inp -0.844978754751E+01 WRONG RESULT TEST 2
H2O-meta_coord_2.inp -0.191335729531E+02 WRONG RESULT TEST 2
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-2-2 (103 of 215) done in 39.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-epr-1 (104 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-epr-1
NO2-EPR-1.inp RUNTIME FAIL
NO2-EPR-2.inp RUNTIME FAIL
NO2-EPR-3.inp RUNTIME FAIL
NO2-EPR-keys-1.inp RUNTIME FAIL
H2Om.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-epr-1 (104 of 215) done in 4.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-4 (105 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-4
acn.inp -0.642798254993E+00 WRONG RESULT TEST 2
nh3-meta-1.inp 0.110355972496E+00 OK ( 1.62 sec)
nh3-meta-ref.inp - OK ( 1.48 sec)
nh3-meta-ref2.inp - OK ( 0.77 sec)
nh3-meta-2.inp 0.103662033913E+00 OK ( 1.12 sec)
ethene_colv0.inp 0.646389310837E-02 OK ( 0.95 sec)
ethene_colv1.inp 0.646562668072E-02 OK ( 0.93 sec)
ethene_colv1_npt.inp 0.171895688834E-02 OK ( 0.78 sec)
ethene_colv2.inp 0.176743868467E-01 OK ( 0.77 sec)
ethene_colv2_npt.inp 0.392783972500E-02 OK ( 0.82 sec)
H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.69 sec)
H2O-restraint.inp 0.160734238008E-02 OK ( 0.07 sec)
ethene-restraint.inp 0.813931133119E-03 OK ( 0.23 sec)
ethene-restraint2.inp 0.813931133120E-03 OK ( 0.18 sec)
ethene-no-restraint.inp 0.800426170861E-03 WRONG RESULT TEST 2
ethene-ck-restraint.inp 0.800426170861E-03 WRONG RESULT TEST 2
H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.06 sec)
nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.27 sec)
nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.27 sec)
loop.inp -0.110975214201E+01 OK ( 0.37 sec)
pentadiene.inp 0.347129306924E-01 OK ( 0.61 sec)
cyhex.inp 0.334467445119E-01 OK ( 0.69 sec)
cycbut.inp 0.146699955633E+00 OK ( 0.65 sec)
H2O-1.inp -0.170754712777E-03 OK ( 0.16 sec)
H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.20 sec)
H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.13 sec)
H2O-2-multi.inp -0.170754712777E-03 OK ( 0.15 sec)
H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.18 sec)
h2o2_amber.inp 0.379102174525E-01 OK ( 0.39 sec)
gly_amber.inp -0.734794690516E-02 OK ( 0.32 sec)
mol_amber.inp -0.785339124023E-02 OK ( 0.33 sec)
acn_respa.inp -0.613464733040E+00 WRONG RESULT TEST 2
nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.24 sec)
nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 3.08 sec)
nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.30 sec)
nh3_bfgs.inp -0.0000637288 OK ( 0.27 sec)
nh3_bfgs_r.inp -0.0000637306 OK ( 0.17 sec)
ethene_colv1_growth.inp 0.124972876291E-01 OK ( 1.00 sec)
ethene_colv1_growth_lim.inp 0.877162065248E-02 OK ( 1.01 sec)
H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.31 sec)
H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.14 sec)
nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.76 sec)
nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 2.77 sec)
nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 2.75 sec)
nh3-meta-walks_2r.inp 0.146633526495E-01 OK ( 1.88 sec)
H2O-meta-combine.inp 0.106779167767E-02 OK ( 0.35 sec)
lewis.inp -25.423499443424973 OK ( 0.57 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-4 (105 of 215) done in 43.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-3 (106 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-3
silicon_cluster.inp -14.0002460043 OK ( 0.18 sec)
silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.20 sec)
silicon_cluster_3.inp -14.5034022524 OK ( 0.13 sec)
silicon_cluster_4.inp -14.5520435455 OK ( 0.16 sec)
silicon_cluster_5.inp -14.5662767168 OK ( 0.14 sec)
silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.09 sec)
al2o3.inp -0.281587855015E+03 WRONG RESULT TEST 2
al2o3-res.inp -0.281593186916E+03 WRONG RESULT TEST 2
nh3_4x6.inp -0.609069034682E+00 OK ( 0.33 sec)
nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.34 sec)
nh3_dist.inp -0.609068776607E+00 OK ( 0.23 sec)
nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.22 sec)
cu_eam_0.inp 0.165412608009751 OK ( 0.20 sec)
cu_eam_1.inp -0.409714991820E+01 OK ( 0.19 sec)
cu_eam_2.inp -0.409677836585E+01 OK ( 0.19 sec)
cu_eam_3.inp -0.089118611086518 OK ( 0.93 sec)
NaCl.inp -0.793462490319E+02 WRONG RESULT TEST 2
NaCl-H2O.inp -0.866099066015E+01 WRONG RESULT TEST 2
water_2_TS.inp -0.0007023080 OK ( 1.97 sec)
water_2_TS_CG.inp -0.0034700359 OK ( 6.52 sec)
argon.inp -0.0001787063 OK ( 1.23 sec)
2d_pot.inp -0.3575666698 OK ( 0.70 sec)
ace_ala_nme.inp -0.1185300854 OK ( 1.09 sec)
ace_ala_nme-ambconn.inp -0.1185300850 OK ( 1.12 sec)
ace_ala_nme-amber.inp -0.1257394724 OK ( 1.15 sec)
agpt.inp -0.292077327941E+01 OK ( 1.58 sec)
flibe_nopol.inp 0.112600280917E-01 OK ( 0.38 sec)
fli_nopol_small1.inp 2.935980450547099 OK ( 0.03 sec)
fli_nopol_small2.inp 0.008731955712438 OK ( 0.03 sec)
fli_nopol_small3.inp 0.000003641354401 OK ( 0.03 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-3 (106 of 215) done in 27.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-rma (107 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-rma
H2O-32-dftb-ls-2_mult.inp -32.580663865347923 WRONG RESULT TEST 11
H2O-32-dftb-ls-2.inp -32.580663865347923 WRONG RESULT TEST 11
H2O-OT-ASPC-1.inp -43.21822011524981 WRONG RESULT TEST 1
H2O-OT-ASPC-1_clusters.inp -43.21822093920605 WRONG RESULT TEST 1
H2-big-nimages.inp -51.235177820400779 WRONG RESULT TEST 11
H2-big-nimages_clusters.inp -51.235177820400772 WRONG RESULT TEST 11
H2O_grad_gpw.inp -40.386027042555291 WRONG RESULT TEST 11
OH-H2O-bsse.inp RUNTIME FAIL
H2O-6.inp -57.39484338366353 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-rma (107 of 215) done in 10.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hybrid-3 (108 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hybrid-3
CH3-hybrid-HSE06-lsd.inp -56.08369985756632 WRONG RESULT TEST 1
H2O-hybrid-b3lyp_shortcut.inp -114.22134197047870 WRONG RESULT TEST 1
H2O-hybrid-pbe0_shortcut.inp -104.61340517700442 WRONG RESULT TEST 1
Li-hybrid-rcam-b3lyp.inp -9.69250284503082 WRONG RESULT TEST 1
Ne-hybrid-rcam-b3lyp.inp -174.07169425337418 WRONG RESULT TEST 1
Li-hybrid-MCY3.inp -9.28637821666823 WRONG RESULT TEST 1
Ne-hybrid-MCY3.inp -144.04589360139354 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hybrid-3 (108 of 215) done in 24.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-excl-R (109 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-excl-R
ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.20 sec)
ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.69 sec)
ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.25 sec)
ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.29 sec)
ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.14 sec)
ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.22 sec)
ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.20 sec)
ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.14 sec)
ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.16 sec)
ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.15 sec)
ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.42 sec)
ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.15 sec)
ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.15 sec)
ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.30 sec)
ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.14 sec)
ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.10 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-excl-R (109 of 215) done in 21.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-3 (110 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-3
C4H10-qmmm-gauss-0.inp -49.49391619009506 WRONG RESULT TEST 1
C4H10-qmmm-gauss-1.inp -49.96697372293768 WRONG RESULT TEST 1
C4H10-qmmm-gauss-2.inp -26.7595940692 WRONG RESULT TEST 7
C4H10-qmmm-gauss-3.inp -26.67502170655944 WRONG RESULT TEST 1
C4H10-qmmm-gauss-4.inp -26.65322196823933 WRONG RESULT TEST 1
C4H10-qmmm-gauss-5.inp -26.65322196823933 WRONG RESULT TEST 1
C4H10-qmmm-gauss-6.inp -26.65322196823929 WRONG RESULT TEST 1
C4H10-qmmm-gauss-7.inp -26.66600729846183 WRONG RESULT TEST 1
C4H10-qmmm-gauss-9.inp -26.7542693691 WRONG RESULT TEST 7
C4H10-qmmm-gauss-10.inp -127.8299219156 WRONG RESULT TEST 7
C4H10-qmmm-gauss-11.inp -129.8655504198 WRONG RESULT TEST 7
C11H24-qmmm-gauss-0.inp -50.1282384428 WRONG RESULT TEST 7
sio2-qmmm-gauss-1.inp -649.38814729160504 WRONG RESULT TEST 1
sio2-qmmm-gauss-2.inp -649.40102335588574 WRONG RESULT TEST 1
sio2-qmmm-gauss-3.inp -640.93352584899026 WRONG RESULT TEST 1
constr.inp -51.0622437327 WRONG RESULT TEST 7
C4H10-qmmm-gauss-12.inp -26.65322196823929 WRONG RESULT TEST 1
constr_hb_mm.inp -49.26501484194839 WRONG RESULT TEST 1
constr_hb_qm.inp -49.19761042271733 WRONG RESULT TEST 1
water_3_dist.inp -0.341083884915E+02 WRONG RESULT TEST 2
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-3 (110 of 215) done in 14.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-excl-G (111 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-excl-G
ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.15 sec)
ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.23 sec)
ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.16 sec)
ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.29 sec)
ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.27 sec)
ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.07 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-excl-G (111 of 215) done in 19.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/ATOM/regtest-2 (112 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/ATOM/regtest-2
H.inp -0.499999999830 OK ( 0.12 sec)
He_1.inp -1.399307796698 OK ( 0.02 sec)
He_2.inp -1.336212351224 OK ( 0.02 sec)
He_3.inp -1.416270865184 OK ( 0.02 sec)
He_4.inp -1.344280962964 OK ( 0.03 sec)
He_5.inp -1.408879880907 OK ( 0.01 sec)
F_1.inp -24.171954774816 OK ( 0.04 sec)
F_2.inp -24.171954774816 OK ( 0.04 sec)
F_3.inp -24.171954774816 OK ( 0.04 sec)
F_4.inp -23.517790822114 OK ( 0.04 sec)
F_5.inp -23.437623684262 OK ( 0.04 sec)
U.inp -25598.253318868687 OK ( 4.87 sec)
Ru.inp -15.9518066199 OK ( 0.80 sec)
Ru_basis.inp -15.951806619855 OK ( 0.03 sec)
Ru_conf.inp -15.9897774741 OK ( 1.84 sec)
atom_1.inp -0.462506882641 OK ( 0.05 sec)
atom_2.inp -0.356859139125 OK ( 0.03 sec)
atom_3.inp -0.462506882641 OK ( 0.03 sec)
atom_4.inp -0.146531730136 OK ( 0.03 sec)
atom_5.inp -0.462506882641 OK ( 0.03 sec)
atom_c1.inp -0.460470116001 OK ( 0.03 sec)
atom_c2.inp -0.348633649362 OK ( 0.02 sec)
atom_c3.inp -0.460470116001 OK ( 0.02 sec)
atom_c4.inp -0.038182392054 OK ( 0.02 sec)
atom_c5.inp -0.460470116001 OK ( 0.02 sec)
slater_0.inp -2.847630187388 OK ( 0.01 sec)
slater_1.inp -526.292493965898 OK ( 0.01 sec)
slater_2.inp -24.243036046108 OK ( 0.10 sec)
slater_3.inp -2.838751324071 OK ( 0.01 sec)
slater_4.inp 8.063992740899 OK ( 0.02 sec)
slater_5.inp 0.2059904548 OK ( 0.15 sec)
slater_6.inp 0.9482249258 OK ( 0.09 sec)
slater_7.inp -2.8616551247 OK ( 0.30 sec)
slater_8.inp -0.1875976021 OK ( 0.03 sec)
slater_9.inp -525.7615443522 OK ( 0.48 sec)
slater_10.inp -2.841058209720 OK ( 0.01 sec)
Hg.inp -19602.261685089823 OK ( 1.41 sec)
C.inp -37.799871796426 OK ( 0.10 sec)
C_ADMM.inp -37.758721798834 OK ( 0.10 sec)
C_tpss.inp -37.801438870459 OK ( 0.14 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/ATOM/regtest-2 (112 of 215) done in 18.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-lrigpw (113 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-lrigpw
H2He_tz2p_lri.inp -16.79831176751757 WRONG RESULT TEST 1
H2_tz2p_lri_diag.inp -1.07778525519984 WRONG RESULT TEST 1
H2_tz2p_lri_ot.inp -1.12382372014469 WRONG RESULT TEST 1
O2_opt_lribas.inp 0.0001055025 OK ( 0.52 sec)
O2_opt_lribas_contract.inp 0.0107132670 OK ( 0.50 sec)
O2_debug_ints.inp - OK ( 0.88 sec)
H2O_lri_stress.inp -32.19996192699040 RUNTIME FAIL
H2O_lri_inv_autoselect.inp -32.19996192699238 WRONG RESULT TEST 1
H2O_lri_shg.inp 5.27051498580001 WRONG RESULT TEST 1
H2O_lri_molopt.inp -41.25541335878810 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-lrigpw (113 of 215) done in 9.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-admm-3 (114 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-admm-3
CH4-BP-NONE_OT_OFF.inp -916.06078650340112 WRONG RESULT TEST 1
CH4-BP-CAUCHY_SUBSPACE.inp -97.88845683836938 WRONG RESULT TEST 1
CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -903.27367379097063 WRONG RESULT TEST 1
CH4-BP-CAUCHY.inp -190.50080140867448 WRONG RESULT TEST 1
CH4-BP-CAUCHY_OT_OFF.inp -916.25647420524069 WRONG RESULT TEST 1
H2+-BLOCKED-PURIFY-OFF.inp -3.57919343597291 WRONG RESULT TEST 1
H2+-BLOCKED-PURIFY-FULL.inp -4.40465056040518 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-admm-3 (114 of 215) done in 8.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gw-cubic (115 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gw-cubic
G0W0_H2O_PBE0.inp 13.42 WRONG RESULT TEST 78
G0W0_H2O_PBE_periodic.inp 10.23 WRONG RESULT TEST 78
G0W0_OH_PBE.inp 5.16 WRONG RESULT TEST 79
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gw-cubic (115 of 215) done in 17.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-double-hybrid-1 (116 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-double-hybrid-1
H2O_B2PLYP_GPW.inp -44.656535120212880 WRONG RESULT TEST 11
H2O_B2PLYP.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-double-hybrid-1 (116 of 215) done in 27.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mp2-4 (117 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mp2-4
H2O_NO_HFX.inp RUNTIME FAIL
H2O_ADMM_MP2.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mp2-4 (117 of 215) done in 85.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sym-3 (118 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sym-3
c_27_CdPt3.inp - OK ( 0.01 sec)
c_27_CdSb.inp - OK ( 0.02 sec)
c_27_Cementite.inp - OK ( 0.02 sec)
c_27_CNCl.inp - OK ( 0.02 sec)
c_27_Co2Si.inp - OK ( 0.02 sec)
c_27_CrB.inp - OK ( 0.01 sec)
c_27_Cu3Sb.inp - OK ( 0.02 sec)
c_27_CuSbS2.inp - OK ( 0.02 sec)
c_27_CuTe.inp - OK ( 0.01 sec)
c_27_Fe2C.inp - OK ( 0.01 sec)
c_27_FeB.inp - OK ( 0.02 sec)
c_27_FeS2.inp - OK ( 0.02 sec)
c_27_Ga3Pt5.inp - OK ( 0.02 sec)
c_27_GeS.inp - OK ( 0.01 sec)
c_27_gPu.inp - OK ( 0.01 sec)
c_27_HgCl2.inp - OK ( 0.01 sec)
c_27_I2.inp - OK ( 0.01 sec)
c_27_KCNS.inp - OK ( 0.02 sec)
c_27_MgB2C2.inp - OK ( 0.02 sec)
c_27_MgB4.inp - OK ( 0.01 sec)
c_27_MnP.inp - OK ( 0.02 sec)
c_27_MoPt2.inp - OK ( 0.02 sec)
c_27_PbCl2.inp - OK ( 0.01 sec)
c_27_PtSn4.inp - OK ( 0.01 sec)
c_27_ReSi2.inp - OK ( 0.02 sec)
c_27_Sb2O3.inp - OK ( 0.02 sec)
c_27_Sb2S3.inp - OK ( 0.02 sec)
c_27_sGa.inp - OK ( 0.01 sec)
c_27_SnS.inp - OK ( 0.01 sec)
c_27_SSi2.inp - OK ( 0.02 sec)
c_27_TiO2.inp - OK ( 0.02 sec)
c_27_TiS2.inp - OK ( 0.02 sec)
c_27_TlF.inp - OK ( 0.01 sec)
c_28_aHg.inp - OK ( 0.01 sec)
c_28_arsenic.inp - OK ( 0.01 sec)
c_28_bPo.inp - OK ( 0.01 sec)
c_28_CO.inp - OK ( 0.01 sec)
c_28_corundum.inp - OK ( 0.02 sec)
c_28_CoU.inp - OK ( 0.02 sec)
c_28_CuPt.inp - OK ( 0.02 sec)
c_28_Ga4Ni.inp - OK ( 0.02 sec)
c_28_NH3.inp - OK ( 0.01 sec)
c_28_NiSSb.inp - OK ( 0.02 sec)
c_29_Al12W.inp - OK ( 0.02 sec)
c_29_aN2.inp - OK ( 0.01 sec)
c_29_BC8.inp - OK ( 0.01 sec)
c_29_bixbyite.inp - OK ( 0.03 sec)
c_29_SC16.inp - OK ( 0.02 sec)
c_29_skutterudite.inp - OK ( 0.02 sec)
c_2_aPu.inp - OK ( 0.01 sec)
c_2_Cf.inp - OK ( 0.01 sec)
c_2_P2I4.inp - OK ( 0.01 sec)
c_31_aMn.inp - OK ( 0.02 sec)
c_31_AsCu3S4.inp - OK ( 0.03 sec)
c_31_C3Pu2.inp - OK ( 0.02 sec)
c_31_cl16.inp - OK ( 0.01 sec)
c_31_Cu5Zn8.inp - OK ( 0.02 sec)
c_31_Fe4C.inp - OK ( 0.02 sec)
c_31_MgAgAs.inp - OK ( 0.02 sec)
c_31_MgSnCu4.inp - OK ( 0.02 sec)
c_31_SiF4.inp - OK ( 0.01 sec)
c_31_sulvanite.inp - OK ( 0.02 sec)
c_31_zincblende.inp - OK ( 0.01 sec)
c_32_Ag2O.inp - OK ( 0.01 sec)
c_32_aPo.inp - OK ( 0.01 sec)
c_32_aReO3.inp - OK ( 0.01 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sym-3 (118 of 215) done in 12.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-6-4 (119 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-6-4
c8_kerker_gapw.inp 41.38613371757935 WRONG RESULT TEST 1
c8_broy.inp -5.66920040506503 WRONG RESULT TEST 1
c8_broy_gop.inp 134625.53646198852221 WRONG RESULT TEST 1
c8_broy_gapw.inp -14.01265534035722 WRONG RESULT TEST 1
c8_broy_gapw_gop.inp 115959.47898153851565 WRONG RESULT TEST 1
Ne_nlcc_md.inp -162.90993395948527 WRONG RESULT TEST 1
c8_broy_elpa.inp -5.66920040506503 WRONG RESULT TEST 1
Ne_GAPW_nlcc_md.inp -105.78151928924851 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-6-4 (119 of 215) done in 15.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/LIBTEST (120 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/LIBTEST
test_01.inp - OK ( 2.83 sec)
test_02.inp - OK ( 0.10 sec)
test_pw.inp - OK ( 0.04 sec)
test_pw_02.inp - OK ( 0.03 sec)
test_pw_03.inp - OK ( 0.01 sec)
test_pw_04.inp - OK ( 0.01 sec)
test_pw_05.inp - OK ( 0.01 sec)
test_cp_fm_gemm_01.inp - OK ( 0.04 sec)
test_cp_fm_gemm_02.inp - OK ( 0.13 sec)
eig.inp - OK ( 0.05 sec)
dbcsr_mm_blas.inp - OK ( 0.01 sec)
dbcsr_multistack.inp - OK ( 0.03 sec)
dbcsr_types.inp - OK ( 0.03 sec)
dbcsr_blocks_01.inp 20978908949.2619 OK ( 0.04 sec)
dbcsr_blocks_02.inp 21229174127.2382 OK ( 0.03 sec)
dbcsr_blocks_03.inp 21561533688.6407 OK ( 0.03 sec)
dbcsr_blocks_04.inp 21304439095.7777 OK ( 0.03 sec)
dbcsr_blocks_05.inp 21455488291.4507 OK ( 0.03 sec)
dbcsr_types_01.inp 272584373.292413 OK ( 0.03 sec)
dbcsr_types_02.inp 272584373.292413 OK ( 0.03 sec)
dbcsr_types_03.inp 272584373.292413 OK ( 0.03 sec)
dbcsr_types_04.inp 272584373.292413 OK ( 0.03 sec)
dbcsr_types_05.inp 272584373.292413 OK ( 0.03 sec)
dbcsr_io_1.inp - OK ( 0.58 sec)
dbcsr_order_N.inp 1910924.89494383 OK ( 0.32 sec)
test_eri_mme_accuracy.inp - OK ( 0.60 sec)
test_eri_mme_performance.inp - OK ( 1.29 sec)
test_minimax.inp - OK ( 0.26 sec)
test_shg_integrals_01.inp - OK ( 0.67 sec)
test_shg_integrals_02.inp - OK ( 0.31 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/LIBTEST (120 of 215) done in 13.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hfx-stress (121 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hfx-stress
ch3-admm.inp -2.33570094E+02 WRONG RESULT TEST 31
ch3.inp -4.56263293E+02 WRONG RESULT TEST 31
ch4-admm.inp -5.94477189E+03 WRONG RESULT TEST 31
h2o.inp -5.20490573E+02 WRONG RESULT TEST 31
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hfx-stress (121 of 215) done in 38.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-admm-1 (122 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-admm-1
CH3-BP-MO_DIAG.inp -191.53377947020633 WRONG RESULT TEST 1
CH3-BP-MO_NO_DIAG.inp -191.53511662564634 WRONG RESULT TEST 1
CH3-BP-NONE.inp -31.49202785085946 WRONG RESULT TEST 1
CH3-BP-NONE_OT_OFF.inp -180.50296530457021 WRONG RESULT TEST 1
H2O-admm-emd.inp -0.394611046746E+02 WRONG RESULT TEST 2
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-admm-1 (122 of 215) done in 7.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sym-4 (123 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sym-4
c_32_austerite.inp - OK ( 0.03 sec)
c_32_B6Cu.inp - OK ( 0.01 sec)
c_32_BaHg11.inp - OK ( 0.01 sec)
c_32_bcc.inp - OK ( 0.01 sec)
c_32_bcristobalite.inp - OK ( 0.01 sec)
c_32_Ca33Ge.inp - OK ( 0.01 sec)
c_32_Ca7Ge.inp - OK ( 0.01 sec)
c_32_causterite.inp - OK ( 0.03 sec)
c_32_cferrite.inp - OK ( 0.03 sec)
c_32_Cr23C6.inp - OK ( 0.05 sec)
c_32_Cr3Si.inp - OK ( 0.02 sec)
c_32_CsCl.inp - OK ( 0.01 sec)
c_32_Cu2Mg.inp - OK ( 0.01 sec)
c_32_Cu3Au.inp - OK ( 0.02 sec)
c_32_diamond.inp - OK ( 0.01 sec)
c_32_F3W3C.inp - OK ( 0.04 sec)
c_32_fcc.inp - OK ( 0.01 sec)
c_32_ferrite.inp - OK ( 0.04 sec)
c_32_fluorite.inp - OK ( 0.01 sec)
c_32_Ga4Ni3.inp - OK ( 0.02 sec)
c_32_hausterite.inp - OK ( 0.03 sec)
c_32_Heusler.inp - OK ( 0.02 sec)
c_32_hferrite16.inp - OK ( 0.03 sec)
c_32_hferrite54.inp - OK ( 0.03 sec)
c_32_La2O3.inp - OK ( 0.01 sec)
c_32_NaCl.inp - OK ( 0.01 sec)
c_32_NbO.inp - OK ( 0.01 sec)
c_32_NiTi2.inp - OK ( 0.02 sec)
c_32_Pt3O4.inp - OK ( 0.01 sec)
c_32_Sb2Tl7.inp - OK ( 0.02 sec)
c_32_Si34.inp - OK ( 0.02 sec)
c_32_Si46.inp - OK ( 0.02 sec)
c_32_spinel.inp - OK ( 0.02 sec)
c_32_UB12.inp - OK ( 0.02 sec)
c_3_Te.inp - OK ( 0.01 sec)
c_4_PbZrO3.inp - OK ( 0.02 sec)
c_5_AgAuTe4.inp - OK ( 0.02 sec)
c_5_AlCl3.inp - OK ( 0.02 sec)
c_5_AsCu3S4.inp - OK ( 0.03 sec)
c_5_aSe.inp - OK ( 0.01 sec)
c_5_AsGa.inp - OK ( 0.02 sec)
c_5_AsK3S4.inp - OK ( 0.03 sec)
c_5_Au5Mn2.inp - OK ( 0.02 sec)
c_5_AuTe2.inp - OK ( 0.02 sec)
c_5_B2Pd5.inp - OK ( 0.02 sec)
c_5_bSe.inp - OK ( 0.02 sec)
c_5_CdTe.inp - OK ( 0.01 sec)
c_5_CeNiC2.inp - OK ( 0.02 sec)
c_5_CuO.inp - OK ( 0.01 sec)
c_5_FeCaSi2O6.inp - OK ( 0.03 sec)
c_5_GeS2.inp - OK ( 0.01 sec)
c_5_HgBr2.inp - OK ( 0.01 sec)
c_5_KClO3.inp - OK ( 0.02 sec)
c_5_NiTi.inp - OK ( 0.02 sec)
c_5_O2.inp - OK ( 0.01 sec)
c_5_P84.inp - OK ( 0.03 sec)
c_5_PdSn2.inp - OK ( 0.02 sec)
c_5_Pu.inp - OK ( 0.01 sec)
c_5_ZrO2.inp - OK ( 0.01 sec)
c_7_AgZn.inp - OK ( 0.01 sec)
c_7_BiI3.inp - OK ( 0.01 sec)
c_7_cubane.inp - OK ( 0.02 sec)
c_7_FeTiO3.inp - OK ( 0.02 sec)
c_7_PdAl.inp - OK ( 0.02 sec)
c_8_AlF3.inp - OK ( 0.01 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sym-4 (123 of 215) done in 12.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sym-2 (124 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sym-2
c_17_PtS.inp - OK ( 0.02 sec)
c_17_rutile.inp - OK ( 0.01 sec)
c_17_sCrFe.inp - OK ( 0.05 sec)
c_17_SeTl.inp - OK ( 0.02 sec)
c_17_Si2U3.inp - OK ( 0.02 sec)
c_17_SiU3.inp - OK ( 0.01 sec)
c_17_TCC.inp - OK ( 0.01 sec)
c_17_ThH2.inp - OK ( 0.02 sec)
c_17_V4Zn5.inp - OK ( 0.02 sec)
c_17_zircon.inp - OK ( 0.02 sec)
c_1_AsKSe2.inp - OK ( 0.03 sec)
c_1_FeS2.inp - OK ( 0.02 sec)
c_21_bainite.inp - OK ( 0.01 sec)
c_21_bquartz.inp - OK ( 0.01 sec)
c_21_CrSi2.inp - OK ( 0.01 sec)
c_21_Mg2Ni.inp - OK ( 0.02 sec)
c_22_Al5C3N.inp - OK ( 0.02 sec)
c_22_bgraphite.inp - OK ( 0.01 sec)
c_22_BN.inp - OK ( 0.01 sec)
c_22_moissanite4.inp - OK ( 0.01 sec)
c_22_moissanite6.inp - OK ( 0.02 sec)
c_22_wurzite.inp - OK ( 0.01 sec)
c_23_calcite.inp - OK ( 0.02 sec)
c_23_Fe2P.inp - OK ( 0.02 sec)
c_23_KAgCN2.inp - OK ( 0.03 sec)
c_24_aLa.inp - OK ( 0.01 sec)
c_24_AlB4Mg.inp - OK ( 0.02 sec)
c_24_AlCCr2.inp - OK ( 0.02 sec)
c_24_AlN3Ti4.inp - OK ( 0.02 sec)
c_24_AsTi.inp - OK ( 0.02 sec)
c_24_BNk.inp - OK ( 0.01 sec)
c_24_CaCu5.inp - OK ( 0.01 sec)
c_24_CaIn2.inp - OK ( 0.01 sec)
c_24_CMo.inp - OK ( 0.01 sec)
c_24_CoSn.inp - OK ( 0.02 sec)
c_24_Ctb.inp - OK ( 0.01 sec)
c_24_Cu2Te.inp - OK ( 0.01 sec)
c_24_CuS.inp - OK ( 0.02 sec)
c_24_graphite.inp - OK ( 0.01 sec)
c_24_hcpA3.inp - OK ( 0.01 sec)
c_24_idealo.inp - OK ( 0.01 sec)
c_24_InNi2.inp - OK ( 0.01 sec)
c_24_lavesC14.inp - OK ( 0.01 sec)
c_24_lavesC36.inp - OK ( 0.02 sec)
c_24_Li3N.inp - OK ( 0.02 sec)
c_24_LiBC.inp - OK ( 0.01 sec)
c_24_londsalite.inp - OK ( 0.01 sec)
c_24_MoS2.inp - OK ( 0.02 sec)
c_24_Na3As.inp - OK ( 0.02 sec)
c_24_Ni3Sn.inp - OK ( 0.01 sec)
c_24_NiAs.inp - OK ( 0.02 sec)
c_24_sHex.inp - OK ( 0.01 sec)
c_24_tridymite.inp - OK ( 0.01 sec)
c_24_W2B5.inp - OK ( 0.02 sec)
c_25_AgAuSe.inp - OK ( 0.02 sec)
c_25_AlPS4.inp - OK ( 0.02 sec)
c_25_BaS3.inp - OK ( 0.02 sec)
c_27_aIrV.inp - OK ( 0.02 sec)
c_27_aNp.inp - OK ( 0.02 sec)
c_27_aS.inp - OK ( 0.01 sec)
c_27_aU.inp - OK ( 0.01 sec)
c_27_bP.inp - OK ( 0.01 sec)
c_27_C3Cr7.inp - OK ( 0.02 sec)
c_27_CaCl2.inp - OK ( 0.01 sec)
c_27_CaTiO3.inp - OK ( 0.02 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sym-2 (124 of 215) done in 17.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gapw-3 (125 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gapw-3
CO.inp -100.54098569855907 WRONG RESULT TEST 1
CO_xastpxhh.inp -40.80198352709614 WRONG RESULT TEST 1
CO_xastpval.inp -100.66737819708118 RUNTIME FAIL
CO_xastpxhh_loclist.inp -79.01234189066797 WRONG RESULT TEST 1
CO_xes_core1homo0.inp -89.07825091730504 WRONG RESULT TEST 1
CO_xes_core0.5.inp -100.66737819708118 RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gapw-3 (125 of 215) done in 124.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sym-5 (126 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sym-5
c_8_aquartz.inp - OK ( 0.01 sec)
c_8_Fe2P.inp - OK ( 0.02 sec)
c_8_gSe.inp - OK ( 0.01 sec)
c_8_Ni3S2.inp - OK ( 0.02 sec)
c_9_LiNbO3.inp - OK ( 0.02 sec)
c_9_moissanite.inp - OK ( 0.02 sec)
c_9_NiS.inp - OK ( 0.02 sec)
c_s24_CrCl3.inp - OK ( 0.02 sec)
G_C1.inp - OK ( 0.02 sec)
G_C2h.inp - OK ( 0.01 sec)
G_C2.inp - OK ( 0.01 sec)
G_C2v.inp - OK ( 0.01 sec)
G_C3h.inp - OK ( 0.01 sec)
G_C3.inp - OK ( 0.01 sec)
G_C3v.inp - OK ( 0.01 sec)
G_C4h.inp - OK ( 0.01 sec)
G_C4.inp - OK ( 0.01 sec)
G_C4v.inp - OK ( 0.01 sec)
G_C5h.inp - OK ( 0.01 sec)
G_C5.inp - OK ( 0.01 sec)
G_C5v.inp - OK ( 0.01 sec)
G_C6h.inp - OK ( 0.01 sec)
G_C6.inp - OK ( 0.01 sec)
G_C6v.inp - OK ( 0.01 sec)
G_C7h.inp - OK ( 0.01 sec)
G_C7.inp - OK ( 0.01 sec)
G_C7v.inp - OK ( 0.01 sec)
G_C8h.inp - OK ( 0.01 sec)
G_C8.inp - OK ( 0.02 sec)
G_C8v.inp - OK ( 0.01 sec)
G_Ci.inp - OK ( 0.02 sec)
G_Cinfv.inp - OK ( 0.01 sec)
G_Cs.inp - OK ( 0.01 sec)
G_D2d.inp - OK ( 0.01 sec)
G_D2h.inp - OK ( 0.01 sec)
G_D2.inp - OK ( 0.01 sec)
G_D3d.inp - OK ( 0.01 sec)
G_D3h.inp - OK ( 0.01 sec)
G_D3.inp - OK ( 0.01 sec)
G_D4d.inp - OK ( 0.01 sec)
G_D4h.inp - OK ( 0.01 sec)
G_D4.inp - OK ( 0.01 sec)
G_D5d.inp - OK ( 0.01 sec)
G_D5h.inp - OK ( 0.01 sec)
G_D5.inp - OK ( 0.01 sec)
G_D6d.inp - OK ( 0.01 sec)
G_D6h.inp - OK ( 0.01 sec)
G_D6.inp - OK ( 0.01 sec)
G_D7d.inp - OK ( 0.01 sec)
G_D7h.inp - OK ( 0.01 sec)
G_D7.inp - OK ( 0.01 sec)
G_D8d.inp - OK ( 0.01 sec)
G_D8h.inp - OK ( 0.01 sec)
G_D8.inp - OK ( 0.01 sec)
G_Dinfh.inp - OK ( 0.01 sec)
G_Ih.inp - OK ( 0.01 sec)
G_I.inp - OK ( 0.02 sec)
G_Kh.inp - OK ( 0.01 sec)
G_Oh.inp - OK ( 0.01 sec)
G_O.inp - OK ( 0.01 sec)
G_S4.inp - OK ( 0.01 sec)
G_S6.inp - OK ( 0.01 sec)
G_S8.inp - OK ( 0.01 sec)
G_Td.inp - OK ( 0.01 sec)
G_Th.inp - OK ( 0.01 sec)
G_T.inp - OK ( 0.01 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sym-5 (126 of 215) done in 13.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ri-laplace-mp2 (127 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ri-laplace-mp2
RI_laplace_MP2_H2O.inp -43.030181232073794 WRONG RESULT TEST 11
RI_laplace_MP2_CH3.inp -18.285656887972088 WRONG RESULT TEST 11
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ri-laplace-mp2 (127 of 215) done in 6.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sym-1 (128 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sym-1
c_10_aB.inp - OK ( 0.01 sec)
c_10_Al3Ni2.inp - OK ( 0.02 sec)
c_10_aSm.inp - OK ( 0.01 sec)
c_10_BaPtSb.inp - OK ( 0.02 sec)
c_10_bB.inp - OK ( 0.03 sec)
c_10_Bi2Te3.inp - OK ( 0.01 sec)
c_10_bO2.inp - OK ( 0.01 sec)
c_10_CaC6.inp - OK ( 0.01 sec)
c_10_caswellsiverite.inp - OK ( 0.02 sec)
c_10_Fe7W6.inp - OK ( 0.02 sec)
c_10_H3Ho.inp - OK ( 0.02 sec)
c_10_hgraphite.inp - OK ( 0.01 sec)
c_10_LiNbO3.inp - OK ( 0.02 sec)
c_10_Mo2B5.inp - OK ( 0.02 sec)
c_10_omega.inp - OK ( 0.02 sec)
c_10_WC.inp - OK ( 0.02 sec)
c_12_Al2CdS4.inp - OK ( 0.02 sec)
c_12_BPO4.inp - OK ( 0.02 sec)
c_13_MoNi4.inp - OK ( 0.02 sec)
c_13_PdS.inp - OK ( 0.02 sec)
c_13_Te4Ti5.inp - OK ( 0.01 sec)
c_14_cristaobalite.inp - OK ( 0.02 sec)
c_14_keatite.inp - OK ( 0.02 sec)
c_14_ST12.inp - OK ( 0.01 sec)
c_15_BaS3.inp - OK ( 0.01 sec)
c_15_chalcopyrite.inp - OK ( 0.02 sec)
c_15_PZT.inp - OK ( 0.02 sec)
c_15_stannite.inp - OK ( 0.03 sec)
c_17_Al2Cu.inp - OK ( 0.02 sec)
c_17_Al3Ti.inp - OK ( 0.02 sec)
c_17_Al3Zr.inp - OK ( 0.02 sec)
c_17_Al4Ba.inp - OK ( 0.01 sec)
c_17_anatase.inp - OK ( 0.01 sec)
c_17_aPa.inp - OK ( 0.01 sec)
c_17_AsCuSiZr.inp - OK ( 0.03 sec)
c_17_AuCu.inp - OK ( 0.02 sec)
c_17_B50.inp - OK ( 0.02 sec)
c_17_bBeO.inp - OK ( 0.01 sec)
c_17_BCT5Si.inp - OK ( 0.01 sec)
c_17_bNp.inp - OK ( 0.01 sec)
c_17_bSn.inp - OK ( 0.01 sec)
c_17_bU.inp - OK ( 0.01 sec)
c_17_Cu2Sb.inp - OK ( 0.02 sec)
c_17_CuTi3.inp - OK ( 0.02 sec)
c_17_Ga2Hf.inp - OK ( 0.01 sec)
c_17_gCuTi.inp - OK ( 0.02 sec)
c_17_HoCoGa5.inp - OK ( 0.02 sec)
c_17_In2S3.inp - OK ( 0.02 sec)
c_17_In.inp - OK ( 0.01 sec)
c_17_Ir3Si.inp - OK ( 0.02 sec)
c_17_Mn12Th.inp - OK ( 0.02 sec)
c_17_Mn3O4.inp - OK ( 0.02 sec)
c_17_MoB.inp - OK ( 0.01 sec)
c_17_MoSi2.inp - OK ( 0.02 sec)
c_17_N2.inp - OK ( 0.01 sec)
c_17_NbNi8.inp - OK ( 0.02 sec)
c_17_NbP.inp - OK ( 0.02 sec)
c_17_PbO.inp - OK ( 0.01 sec)
c_17_PPr4.inp - OK ( 0.03 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-sym-1 (128 of 215) done in 10.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-rpa-cubic-scaling (129 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-rpa-cubic-scaling
Cubic_RPA_H2O_standard.inp -43.310713001594195 WRONG RESULT TEST 11
Cubic_RPA_H2O_check_filtering.inp -43.310713010702713 WRONG RESULT TEST 11
Cubic_RPA_H2O_check_group_sizes.inp -38.352156991477386 WRONG RESULT TEST 11
Cubic_RPA_2x_H2_check_filtering.inp -5.631730699340979 WRONG RESULT TEST 11
Cubic_RPA_CH3.inp -15.528513727741620 WRONG RESULT TEST 11
Cubic_RPA_check_PAOs.inp -43.315107925886245 WRONG RESULT TEST 11
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-rpa-cubic-scaling (129 of 215) done in 6.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-cdft-4-3 (130 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-cdft-4-3
HeH-noconstraint.inp -6.05724575517971 WRONG RESULT TEST 1
HeH-cdft-newton-fd1.inp -6.057196353846122 WRONG RESULT TEST 11
HeH-cdft-md-newton-1-1.inp RUNTIME FAIL
HeH-cdft-md-broyden-5-1.inp RUNTIME FAIL
HeH-cdft-md-broyden-5-5.inp RUNTIME FAIL
HeH-mixed-cdft-md-newton-1-1.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-cdft-4-3 (130 of 215) done in 6.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-1-2 (131 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-1-2
water_3.inp -0.621833290465E-02 WRONG RESULT TEST 2
water_3_g3x3.inp -0.900306731043E-02 WRONG RESULT TEST 2
water_3_dist.inp -0.900304983224E-02 WRONG RESULT TEST 2
water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.20 sec)
water_hbonds_dist.inp -0.874453819378E-02 WRONG RESULT TEST 2
ethene.inp 0.300193181224E-02 OK ( 0.27 sec)
butane.inp 0.465913117368E-01 OK ( 2.17 sec)
deca_ala.inp -0.103615090453E+01 OK ( 1.53 sec)
deca_ala2.inp -0.103614456435E+01 OK ( 0.32 sec)
deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.58 sec)
deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.23 sec)
deca_ala3.inp -0.103615090453E+01 OK ( 0.21 sec)
deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.22 sec)
deca_ala4.inp -0.104188113936E+01 OK ( 0.24 sec)
deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.20 sec)
deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.10 sec)
deca_ala5.inp -0.962646116367E+00 OK ( 0.21 sec)
h2po4.inp -0.814336182917E+01 WRONG RESULT TEST 2
multi_psf.inp -0.458408444466E+01 WRONG RESULT TEST 2
multi_frag.inp -0.520493916103E+01 WRONG RESULT TEST 2
multi_frag_check.inp -0.520493916103E+01 WRONG RESULT TEST 2
deca_ala_intern.inp 0.152799142866E+00 OK ( 0.16 sec)
water_intern.inp 0.326709021725E-02 OK ( 0.08 sec)
argon_msst.inp 0.400621469676E+03 OK ( 0.17 sec)
argon_msst_damped.inp 0.393987889374E+03 OK ( 0.73 sec)
h2.inp 0.0031286159 OK ( 0.13 sec)
h2_parse.inp 0.0031286159 OK ( 0.48 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-1-2 (131 of 215) done in 19.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-1-3 (132 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-1-3
TNF2.inp -0.0277253995 OK ( 6.84 sec)
TNF2_OPLS.inp -0.0322667243 OK ( 2.65 sec)
H+.inp -0.131639544982181 WRONG RESULT TEST 11
ef.inp 0.000237442973528 OK ( 0.09 sec)
h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.20 sec)
1atom_multipole.inp 0.000000342644949 OK ( 0.04 sec)
multipole_charge.inp -15.287642442896647 OK ( 0.01 sec)
multipole_charge_check.inp -15.287641646632348 OK ( 0.01 sec)
multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec)
multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec)
multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec)
multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec)
multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec)
multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec)
multipole_quadrupole.inp -0.001005395772078 OK ( 0.01 sec)
multipole_zero.inp 0.113890035603410 OK ( 0.01 sec)
deca_ala_include.inp -0.103615090453E+01 OK ( 1.83 sec)
multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 0.47 sec)
multipole_ch_dip.dbg_f_real.inp -1.244734653855524 OK ( 0.20 sec)
multipole_ch_dip.dbg_f_rec.inp -1.245929487717476 OK ( 0.87 sec)
multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.27 sec)
multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.24 sec)
multipole_ch_qu.dbg_f_real.inp -1.023163702783029 OK ( 0.72 sec)
multipole_ch_qu.dbg_f_rec.inp -1.084720514105015 OK ( 0.94 sec)
multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.07 sec)
multipole_charge.dbg_f_real.inp -0.445548301020551 OK ( 0.13 sec)
multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.08 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-1-3 (132 of 215) done in 21.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-cdft-diag (133 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-cdft-diag
He2-energy-diag.inp -12.424012586372998 WRONG RESULT TEST 11
He2-cdft-diag-1.inp -217.386065949628460 WRONG RESULT TEST 11
He2-cdft-diag-2.inp -203.789200492264058 WRONG RESULT TEST 11
He2-mixed-cdft-diag-1.inp RUNTIME FAIL
He2-mixed-cdft-diag-2.inp RUNTIME FAIL
He2-mixed-cdft-diag-3.inp RUNTIME FAIL
He2-mixed-cdft-diag-5.inp RUNTIME FAIL
He2-mixed-cdft-diag-6.inp RUNTIME FAIL
He2-mixed-cdft-diag-7.inp RUNTIME FAIL
He2-cdft-alphabeta-diag-1.inp -448479.844721999019384 WRONG RESULT TEST 11
He2-cdft-alphabeta-diag-2.inp -1975.655066864848095 WRONG RESULT TEST 11
He2-mixed-cdft-alphabeta-diag-1.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-cdft-diag (133 of 215) done in 11.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-rtp-2 (134 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-rtp-2
H2-emd_CN.inp -0.307647105567E+01 WRONG RESULT TEST 2
H2-emd_EM.inp = RUNTIME FAIL
H2-emd_ETRS_PADE.inp = RUNTIME FAIL
H2-rtp_CN.inp -3.07646499902135 RUNTIME FAIL
H2-rtp_ETRS_PADE.inp -3.07646477465306 RUNTIME FAIL
H2-emd_restart.inp = RUNTIME FAIL
H2-emd_restart-1.inp RUNTIME FAIL
H2-rtp_restart.inp -3.07646477465306 RUNTIME FAIL
H2-rtp_restart-1.inp RUNTIME FAIL
H2-rtp-efield.inp -0.80671268016920 RUNTIME FAIL
H2-emd-efield.inp = RUNTIME FAIL
H2-emd-efield-ramp.inp = RUNTIME FAIL
H2-emd-efield-custom.inp -0.307601780646E+01 WRONG RESULT TEST 2
H2-rtp_ETRS_ARNOLDI.inp -3.07646477465305 RUNTIME FAIL
H2-emd_ETRS_ARNOLDI.inp -54.92327302908139 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-rtp-2 (134 of 215) done in 138.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-6-3 (135 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-6-3
si8_lsd_broy_wc_rst.inp RUNTIME FAIL
si8_lsd_broy_wc_list.inp RUNTIME FAIL
si8_lsd_broy_wc_list_rst.inp RUNTIME FAIL
si8_lsd_broy_fm0.2.inp -2.772990 WRONG RESULT TEST 48
c8_kerker.inp 38.63045009480378 WRONG RESULT TEST 1
c8_pmix.inp 49852240.17226476222277 WRONG RESULT TEST 1
c8_pmix_gapw.inp 51789257.89766596257687 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-6-3 (135 of 215) done in 4.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-15 (136 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-15
metadyn1.inp -0.465672945738E-02 OK ( 0.72 sec)
metadyn2.inp -0.146726946152E-02 OK ( 0.62 sec)
metadyn3.inp -0.465541396806E-02 OK ( 0.63 sec)
metadyn4.inp -0.466434098306E-02 OK ( 0.61 sec)
metadyn5.inp 0.260815657919E-02 OK ( 0.73 sec)
metadyn6.inp -0.190599068492E-03 OK ( 0.86 sec)
metadyn7.inp -0.339349055640E-03 OK ( 1.33 sec)
metadyn8.inp 0.980940093151E-02 OK ( 0.72 sec)
fixed_points.inp 17.200199874623522 OK ( 0.01 sec)
mtd_test0.inp -0.752844452876E-02 OK ( 20.88 sec)
mtd_test0_hill.inp -0.827793953457E-02 OK ( 24.27 sec)
mtd_test0_cuthill.inp -0.876148635202E-02 OK ( 19.18 sec)
mtd_test0_hillslow.inp -0.975271933345E-02 OK ( 20.48 sec)
mtd_test0_cuthillslow.inp -0.980794744890E-02 OK ( 20.34 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-15 (136 of 215) done in 114.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hybrid-2 (137 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hybrid-2
H2O-hybrid-b3lyp-g03.inp -114.44084208758480 WRONG RESULT TEST 1
CH3-hybrid-b3lyp-lsd-g03.inp -54.70374182650064 WRONG RESULT TEST 1
CH3-hybrid-handh-lsd.inp -49.15839341200965 WRONG RESULT TEST 1
CH3-hybrid-handhlyp-lsd.inp -49.36905729331055 WRONG RESULT TEST 1
CH3-hybrid-pbe0-lsd.inp -55.94667974267819 WRONG RESULT TEST 1
NE-hybrid-HSE03-lda.inp -191.07516540547948 WRONG RESULT TEST 1
NE-hybrid-HSE06-lda.inp -190.44192903375873 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hybrid-2 (137 of 215) done in 8.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-dm-ls-scf-2 (138 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-dm-ls-scf-2
H2O-32-dftb-ls-4.inp -65.166251025413345 WRONG RESULT TEST 11
ace_ala_nme_pm6_01.inp -67.527159993655914 OK ( 0.61 sec)
ace_ala_nme_pm6_02.inp -67.527159993655914 OK ( 0.65 sec)
ace_ala_nme_pm6_03.inp -67.527159993655914 OK ( 0.65 sec)
ace_ala_nme_pm6_04.inp -67.527160019359371 OK ( 0.46 sec)
ace_ala_nme_pm6_05.inp -67.527160019359371 OK ( 0.51 sec)
ace_ala_nme_pm6_06.inp -67.527160019359371 OK ( 0.51 sec)
ace_ala_nme_pm6_07.inp -67.527160601253854 OK ( 0.60 sec)
ace_ala_nme_pm6_08.inp -67.527160132761537 OK ( 0.65 sec)
ace_ala_nme_pm6_09.inp -67.527160132761537 OK ( 0.66 sec)
ace_ala_nme_pm6_10.inp -67.527158948482338 OK ( 0.46 sec)
ace_ala_nme_pm6_11.inp RUNTIME FAIL
ace_ala_nme_pm6_12.inp -67.527159254265371 OK ( 0.51 sec)
H2O-32-dftb-trs4.inp -32.580662498436183 WRONG RESULT TEST 11
H2O-32-dftb-ls-5.inp -65.166250784275178 WRONG RESULT TEST 11
H2O-32-dftb-ls-6.inp -65.166251025413345 WRONG RESULT TEST 11
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-dm-ls-scf-2 (138 of 215) done in 10.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-cdft-4-2 (139 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-cdft-4-2
HeH-noconstraint.inp -6.05724575517971 WRONG RESULT TEST 1
HeH-cdft-newton-fd1backward.inp -6.05719635384612 WRONG RESULT TEST 1
HeH-cdft-newton-fd2.inp -6.05719635384612 WRONG RESULT TEST 1
HeH-cdft-newton-fd1central.inp -6.05719635384612 WRONG RESULT TEST 1
HeH-cdft-newton-ls-fd2backward.inp -6.05719635384612 WRONG RESULT TEST 1
HeH-cdft-newton-fd1backward-restjacobian.inp -6.05719635384612 WRONG RESULT TEST 1
HeH-cdft-newton-contls-fd2backward.inp -6.05719635384612 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-cdft-4-2 (139 of 215) done in 19.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/DFTB/regtest-nonscc (140 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/DFTB/regtest-nonscc
ch2o-1.inp -5.82072731467941 OK ( 0.40 sec)
ch2o-2.inp -5.82159061359821 OK ( 0.36 sec)
ch2o-3.inp -5.81373413468792 OK ( 0.33 sec)
ch2o-r.inp -5.81373413468792 OK ( 0.36 sec)
h2-1.inp -0.70875565358819 OK ( 0.09 sec)
h2-2.inp -0.70875565358819 OK ( 0.18 sec)
h2-3.inp -0.70875565358819 OK ( 0.29 sec)
h2-4.inp -0.71042952969308 OK ( 0.33 sec)
h2o-32_1.inp -131.08636569540280 OK ( 0.22 sec)
h2o-32_2.inp -131.07999322329641 OK ( 0.37 sec)
h2o-32_3.inp -131.07520539767847 OK ( 0.14 sec)
h2o-32_4.inp -131.07520539722623 OK ( 0.89 sec)
MoS.inp -2.99616182900092 OK ( 0.17 sec)
n2.inp -4.86560729572791 OK ( 0.85 sec)
s2.inp -4.83731808711857 OK ( 0.55 sec)
ch2o_atprop.inp -5.81281420275335 OK ( 0.09 sec)
MoS_atprop.inp -2.99616182900092 OK ( 0.10 sec)
h2o-32_atprop.inp -131.08636569540280 OK ( 0.28 sec)
co2_1.inp -8.55586246566686 OK ( 0.16 sec)
co2_2.inp -8.55586246566686 OK ( 0.10 sec)
co2_3.inp -8.55586246566686 OK ( 0.12 sec)
si_kp1.inp -10.06358203475392 OK ( 0.78 sec)
si_kp2.inp - OK ( 4.31 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/DFTB/regtest-nonscc (140 of 215) done in 17.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-2 (141 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-2
H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.22 sec)
H2O-32_PME.inp -0.630401108957E+00 WRONG RESULT TEST 2
H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.31 sec)
H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.05 sec)
H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.07 sec)
H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.07 sec)
H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.07 sec)
H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.07 sec)
H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.39 sec)
H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.12 sec)
H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.58 sec)
H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.10 sec)
H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.11 sec)
H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.26 sec)
water_IPBV.inp -0.789333439896E+01 WRONG RESULT TEST 2
water_IPBV_flex.inp -0.657213314816E+01 WRONG RESULT TEST 2
sod.inp 0.119421504330E+02 OK ( 0.49 sec)
sod2.inp 0.119421504330E+02 OK ( 0.68 sec)
H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.33 sec)
H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.41 sec)
nacl_wat.inp -0.911029622425E+01 OK ( 0.43 sec)
H2O-ST_debug.inp 0.0000019806 OK ( 0.41 sec)
H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 1.85 sec)
H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 1.03 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-2 (141 of 215) done in 13.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest-4 (142 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest-4
4ring1.inp -596.99320499630221 OK ( 1.80 sec)
4ring2.inp -596.99253735866193 OK ( 1.78 sec)
5ring1.inp -747.21035426294452 OK ( 2.86 sec)
5ring2.inp -747.21035426294486 OK ( 2.50 sec)
5ring3.inp -747.20965558443652 OK ( 1.76 sec)
6ring1.inp -896.90110401255322 OK ( 1.74 sec)
6ring2.inp -896.90118006226976 OK ( 1.79 sec)
6ring3.inp -896.90058084917609 OK ( 1.84 sec)
6ring4.inp -896.90057395769531 OK ( 1.64 sec)
6ring5.inp -896.90289385073845 OK ( 1.74 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest-4 (142 of 215) done in 22.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nmr-5 (143 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nmr-5
h2o-gapw-1.inp RUNTIME FAIL
h2o-gapw-3.inp RUNTIME FAIL
h2o-gapw-4.inp 0.427777E+03 OK ( 1.47 sec)
o2-gapw-uks-1.inp RUNTIME FAIL
o2-gapw-uks-3.inp RUNTIME FAIL
o2-gapw-uks-4.inp 0.764524E+03 OK ( 3.12 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nmr-5 (143 of 215) done in 8.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-shell-pol (144 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-shell-pol
input_rigid.inp -289.653676051222249 WRONG RESULT TEST 11
input_shell.inp -289.653676046222529 WRONG RESULT TEST 11
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-shell-pol (144 of 215) done in 5.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/TMC/regtest_ana_on_the_fly (145 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/TMC/regtest_ana_on_the_fly
TMC_ana_density.inp 0.123312192686134 OK ( 0.68 sec)
TMC_ana_G_R.inp 2.560696691107975E-003 OK ( 0.14 sec)
TMC_ana_dip_cl.inp 0.125984755744945 OK ( 0.40 sec)
TMC_ana_deviation.inp 0.315191405170247 OK ( 0.69 sec)
TMC_ana_create_traj_without_ana.inp - OK ( 1.22 sec)
TMC_ana_start_with_exist_traj.inp 3.13578468758589 WRONG RESULT TEST 39
TMC_ana_restart.inp 2.57421041868004 WRONG RESULT TEST 39
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/TMC/regtest_ana_on_the_fly (145 of 215) done in 9.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-stress (146 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-stress
LiH-stress-lda-rks.inp RUNTIME FAIL
LiH-stress-lda-uks.inp 1.678E+01 WRONG RESULT TEST 31
LiH-stress-pbe-rks.inp RUNTIME FAIL
LiH-stress-pbe-uks.inp 6.680E+00 WRONG RESULT TEST 31
SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 0.52 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-stress (146 of 215) done in 9.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hirshfeld (147 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hirshfeld
htest_1.inp -57.39484338366353 WRONG RESULT TEST 1
htest_2.inp -57.39484338366353 WRONG RESULT TEST 1
htest_3.inp -57.39484338366353 WRONG RESULT TEST 1
htest_4.inp -57.39484338366353 WRONG RESULT TEST 1
htest_5.inp -57.39484338366353 WRONG RESULT TEST 1
htest_6.inp -57.39484338366353 WRONG RESULT TEST 1
htest_7.inp RUNTIME FAIL
htest_8.inp RUNTIME FAIL
htest_9.inp RUNTIME FAIL
hlsd_1.inp -58.74688678596394 WRONG RESULT TEST 1
hlsd_2.inp -58.74688678596394 WRONG RESULT TEST 1
hlsd_3.inp -58.74688678596394 WRONG RESULT TEST 1
hlsd_4.inp -58.74688678596394 WRONG RESULT TEST 1
hlsd_5.inp -58.74688678596394 WRONG RESULT TEST 1
hlsd_6.inp RUNTIME FAIL
hlsd_7.inp RUNTIME FAIL
hlsd_8.inp RUNTIME FAIL
hlsd_9.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hirshfeld (147 of 215) done in 9.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-image (148 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-image
Cu-H2-qmmm-image-1.inp -3.26130012833204 WRONG RESULT TEST 1
Cu-H2-qmmm-image-1-gpw.inp -3.26039343056749 WRONG RESULT TEST 1
Cu-H2-qmmm-image-2.inp -3.29774192680601 WRONG RESULT TEST 1
Cu-H2-qmmm-image-3.inp RUNTIME FAIL
Cu-H2-qmmm-image-4.inp -2.40916728530675 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-image (148 of 215) done in 1809.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/NEB/regtest-4 (149 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/NEB/regtest-4
NEB-MIXED.inp -25.75721892260920 OK ( 2.57 sec)
2gly_IT-NEB-CV.inp -1.78745287536063 OK ( 7.23 sec)
2gly_IT-NEB-CV-res.inp -1.79824935477726 OK ( 2.19 sec)
UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294663296 OK ( 3.60 sec)
UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84383335986394 OK ( 3.13 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/NEB/regtest-4 (149 of 215) done in 21.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-meta (150 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-meta
H2O-IP-meta.inp -0.210711824136E+02 WRONG RESULT TEST 2
acid_water_meta.inp -189.21108094562516 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-meta (150 of 215) done in 44.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mp2-2 (151 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mp2-2
Ne2.inp -316.283097668305857 WRONG RESULT TEST 11
H2O-02.inp -31.909037973654637 WRONG RESULT TEST 11
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mp2-2 (151 of 215) done in 7.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ot-refine-2 (152 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ot-refine-2
h2o_ot_chol_1.inp -37.78539490418174 WRONG RESULT TEST 1
h2o_ot_chol_diis_1.inp -38.03511351899980 WRONG RESULT TEST 1
h2o_ot_lwdn_1.inp -37.78610845224547 WRONG RESULT TEST 1
h2o_ot_lwdn_diis_1.inp -38.03231368346942 WRONG RESULT TEST 1
o2_ot_chol_1.inp -83.46311935292620 WRONG RESULT TEST 1
o2_ot_chol_diis_1.inp -82.92732430972032 WRONG RESULT TEST 1
o2_ot_lwdn_1.inp -83.46368701616227 WRONG RESULT TEST 1
o2_ot_lwdn_diis_1.inp -82.92850233769909 WRONG RESULT TEST 1
h2o_ot_precond_2.inp -15.99989407894977 OK ( 0.09 sec)
h2o_ot_precond_3.inp -15.99989407894977 OK ( 0.09 sec)
h2o_ot_precond_5.inp -15.99918948158303 OK ( 0.09 sec)
h2o_ot_precond_6.inp -15.99918948158303 OK ( 0.09 sec)
h2o_ot_precond_7.inp -15.97103079410609 OK ( 0.10 sec)
h2o_ot_precond_8.inp -15.97103079410609 OK ( 0.10 sec)
h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.10 sec)
h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.09 sec)
no_ot_precond_2.inp -24.42342773825241 OK ( 0.13 sec)
no_ot_precond_3.inp -24.42342773825241 OK ( 0.13 sec)
no_ot_precond_5.inp -24.52785846603323 OK ( 0.14 sec)
no_ot_precond_6.inp -24.52785846603323 OK ( 0.14 sec)
no_ot_precond_7.inp -24.50843741738434 OK ( 0.15 sec)
no_ot_precond_8.inp -24.50843741738434 OK ( 0.15 sec)
no_ot_precond_10.inp -24.51330398784121 OK ( 0.14 sec)
no_ot_precond_11.inp -24.51330398784121 OK ( 0.14 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ot-refine-2 (152 of 215) done in 8.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-2-1 (153 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-2-1
H2-vib.inp 3855.524170 OK ( 1.04 sec)
H2-vib_tc.inp -5.75148825 OK ( 1.02 sec)
H2O-2.inp -58.62612418135627 WRONG RESULT TEST 1
H2O-3.inp -58.63575180518550 WRONG RESULT TEST 1
H2O-4.inp -58.90591995627957 WRONG RESULT TEST 1
ZrO.inp -34.34131004742608 WRONG RESULT TEST 1
Ar-12.inp -17.38534875915566 WRONG RESULT TEST 1
Ar-13.inp -43.94352772366745 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-2-1 (153 of 215) done in 8.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-dft-vdw-corr-1 (154 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-dft-vdw-corr-1
ch4-ch4-gpw-vdw.inp -16.177909956935672 WRONG RESULT TEST 11
dftd2_t1.inp -0.00291071418172 OK ( 0.10 sec)
dftd2_t2.inp -0.00000858060151 OK ( 0.05 sec)
dftd2_t3.inp -0.00013165830869 OK ( 0.05 sec)
dftd2_t4.inp -0.02785607360072 OK ( 0.23 sec)
dftd3_t1.inp -0.00147685198763 OK ( 0.13 sec)
dftd3_t2.inp -0.00006284604445 OK ( 0.07 sec)
dftd3_t3.inp -0.00021588485204 OK ( 0.14 sec)
dftd3src1.inp -0.02610167828267 OK ( 0.36 sec)
dftd3src2.inp -0.01476330298419 WRONG RESULT TEST 33
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-dft-vdw-corr-1 (154 of 215) done in 13.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/DFTB/regtest (155 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/DFTB/regtest
wdim_scc.inp -4.07355023693329 OK ( 0.14 sec)
wdim_nonscc.inp -4.10498450145550 OK ( 0.08 sec)
wdimmc_scc.inp -4.07060757309577 OK ( 0.08 sec)
wdimmc_nonscc.inp -4.10169797261567 OK ( 0.08 sec)
epc_1.inp -4.07357205844602 OK ( 0.09 sec)
epc_2.inp -4.07355023693329 OK ( 0.08 sec)
epc_3.inp -4.10500910796087 OK ( 0.08 sec)
epc_4.inp -4.07358020377115 OK ( 0.10 sec)
fdeb_1.inp - OK ( 1.62 sec)
fdeb_2.inp - OK ( 1.59 sec)
fdeb_3.inp - OK ( 1.64 sec)
fdeb_4.inp - OK ( 1.75 sec)
fdeb_5.inp - OK ( 1.56 sec)
fdeb_6.inp - OK ( 1.68 sec)
fdeb_7.inp - OK ( 1.86 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/DFTB/regtest (155 of 215) done in 17.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-9 (156 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-9
nlcc-mix.inp -43.44923656962074 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gpw-9 (156 of 215) done in 4.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-gapw (157 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-gapw
C11H24-qmmmgapwall-gauss-0.inp 6257.14599095573976 WRONG RESULT TEST 1
C11H24-qmmmgapw-gauss-0.inp -76.1111853551 WRONG RESULT TEST 7
H2O-qmmm-gapw-fdbg.inp -38.17474346569396 RUNTIME FAIL
H2O-qmmm-hfx.inp -0.394442035098E+02 WRONG RESULT TEST 2
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-gapw (157 of 215) done in 8.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-cdft-4-1 (158 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-cdft-4-1
HeH-noconstraint.inp -6.05724575517971 WRONG RESULT TEST 1
HeH-cdft-secant.inp -6.05719635384612 WRONG RESULT TEST 1
HeH-cdft-broyden-bt1.inp -6.05719635384612 WRONG RESULT TEST 1
HeH-cdft-broyden-bt2.inp -6.05719635384612 WRONG RESULT TEST 1
HeH-cdft-broyden-bt1explicit.inp -6.05719635384612 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-cdft-4-1 (158 of 215) done in 10.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-4 (159 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-4
crys_per_qmmm.inp -0.75225123862256 WRONG RESULT TEST 1
crys_per_qmmm_anal.inp -0.75225123862266 WRONG RESULT TEST 1
crys_per_qmmm_spln.inp -0.75225123862266 WRONG RESULT TEST 1
crys_per_qmmm_none.inp -0.75225123862256 WRONG RESULT TEST 1
acn-qmmm-re.inp 1.23927268663388 WRONG RESULT TEST 1
acn-conn-1.inp -518.75320851327376 WRONG RESULT TEST 1
wat_nacl.inp -33.624139323668771 WRONG RESULT TEST 11
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-4 (159 of 215) done in 6.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/TMC/regtest (160 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/TMC/regtest
TMC_walltime.inp 0.711367119328203 OK ( 2.03 sec)
TMC_1pot_H2ONH4.inp 0.203287689240222 OK ( 0.21 sec)
TMC_prot_reorder.inp 4.77619108469895 OK ( 0.44 sec)
TMC_atom_swap_test.inp 0.848959058760939 OK ( 0.12 sec)
TMC_PT.inp 0.550290511522455 OK ( 0.73 sec)
TMC_NPT.inp 4.41835270908907 OK ( 0.18 sec)
TMC_NPT_2pot.inp 4.76828762873480 OK ( 0.36 sec)
TMC_NPT_2pot_2.inp 4.76584261573345 OK ( 0.35 sec)
TMC_NPT_2pot_PT.inp 4.78557083187417 OK ( 0.50 sec)
TMC_sub_box.inp - OK ( 0.34 sec)
TMC_test_restart_0.inp 0.564755259411390 OK ( 0.30 sec)
TMC_test_restart_1.inp 0.552180503387523 OK ( 3.90 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/TMC/regtest (160 of 215) done in 12.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-1-1 (161 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-1-1
Si_1000.inp -0.170183162315E+03 OK ( 1.07 sec)
pot_input.inp 0.427871243040E-01 OK ( 0.06 sec)
pot_bond.inp 0.183201063777E-01 OK ( 0.14 sec)
pot_bend.inp 0.639901811696E-02 OK ( 1.12 sec)
pot_ub.inp 0.295925973407E-02 OK ( 0.21 sec)
pot_tor.inp 0.118778830725E-01 OK ( 0.24 sec)
pot_onfo.inp -0.135101556757E-04 OK ( 0.20 sec)
pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.08 sec)
gmax.inp -0.108287585227E+01 WRONG RESULT TEST 2
argon_wildcard.inp -0.209634929499E+00 OK ( 0.11 sec)
argon_muc.inp -0.417066334171E+00 OK ( 1.00 sec)
argon_muc-r.inp -0.419092358902E+00 OK ( 1.18 sec)
argon.inp -0.211229963864E+00 OK ( 0.94 sec)
argon_npt.inp -0.205974024480E+00 OK ( 0.97 sec)
water_1.inp 0.374760458659E-02 OK ( 1.90 sec)
water_1_res_1.inp 0.280676726224E-02 OK ( 0.21 sec)
water_1_res_2.inp 0.906352439916E-02 OK ( 0.22 sec)
water_1_res_3.inp 0.801094550498E-02 OK ( 0.12 sec)
water_2.inp 0.268336530288E-02 OK ( 1.13 sec)
water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.01 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-1-1 (161 of 215) done in 16.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-chi-1 (162 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-chi-1
H2O-chi-gpw-1.inp RUNTIME FAIL
H2O-chi-gpw-2.inp RUNTIME FAIL
O2-uks-chi-gpw-1.inp RUNTIME FAIL
O2-uks-chi-gpw-2.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-chi-1 (162 of 215) done in 4.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-14 (163 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-14
argon-nve.inp -0.174623742212E+00 OK ( 0.99 sec)
argon-nose.inp -0.169562375558E+00 OK ( 0.95 sec)
argon-csvr.inp -0.170032262039E+00 OK ( 1.08 sec)
argon-gle.inp -0.178882251343E+00 OK ( 1.05 sec)
argon-gle_r.inp -0.170320310333E+00 OK ( 1.03 sec)
water_mm3.inp 0.003534941656640 OK ( 0.01 sec)
lamol.inp 0.701195093356E+00 WRONG RESULT TEST 2
imp_test_11.inp 0.804574647188983 OK ( 0.06 sec)
imp_test_12.inp 0.804574647188983 OK ( 0.10 sec)
imp_test_21.inp 0.804574647188983 OK ( 0.01 sec)
imp_test_22.inp 0.804574647188983 OK ( 0.01 sec)
opbend_test.inp 3.691532536434223 OK ( 0.09 sec)
11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.07 sec)
11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.01 sec)
12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.01 sec)
12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.01 sec)
12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.01 sec)
12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.01 sec)
12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.01 sec)
12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.01 sec)
H2O-1-fues.inp 0.015367750775911 OK ( 0.08 sec)
ignore.inp -0.911636536623E-06 OK ( 0.11 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-14 (163 of 215) done in 11.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-10 (164 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-10
ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.28 sec)
ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.41 sec)
ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.18 sec)
water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.19 sec)
water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.54 sec)
water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.19 sec)
nh3-meta-0.inp 0.110355972496E+00 OK ( 0.73 sec)
nh3-meta-1.inp 0.239548069118E-01 OK ( 0.66 sec)
nh3-meta-2.inp 0.646119453302E-02 OK ( 1.03 sec)
nh3-meta-3.inp 0.256487807803E-02 OK ( 0.69 sec)
nh3-meta-4.inp 0.152944525814E-01 OK ( 1.54 sec)
c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 2.03 sec)
c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.93 sec)
c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.41 sec)
2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 1.38 sec)
2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.79 sec)
2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.66 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-10 (164 of 215) done in 17.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ot-refine (165 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ot-refine
h2o_ot_refine_1.inp -134.52560736377919 WRONG RESULT TEST 1
h2o_ot_refine_2.inp -53.37125096575003 WRONG RESULT TEST 1
h2o_ot_refine_diis_1.inp -129.14837905616702 WRONG RESULT TEST 1
h2o_ot_refine_diis_2.inp -85.80936611695881 WRONG RESULT TEST 1
o2_ot_refine_1.inp -146.52152451159156 WRONG RESULT TEST 1
o2_ot_refine_2.inp -121.94134464489431 WRONG RESULT TEST 1
o2_ot_refine_diis_1.inp -154.49014982694581 WRONG RESULT TEST 1
o2_ot_refine_diis_2.inp -106.94066670600127 WRONG RESULT TEST 1
ethylene_l1_loc.inp 0.8978878572E+02 WRONG RESULT TEST 13
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ot-refine (165 of 215) done in 35.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-cdft-1 (166 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-cdft-1
water-noconstraint.inp -34.00847773957839 WRONG RESULT TEST 1
water-cdft-1.inp 0.065581593813 WRONG RESULT TEST 71
water-cdft-2.inp 0.065581593813 WRONG RESULT TEST 71
water-cdft-3.inp 0.065581593813 WRONG RESULT TEST 71
water-cdft-4.inp 0.065581593813 WRONG RESULT TEST 71
water-cdft-5.inp 0.065581593813 WRONG RESULT TEST 71
water-cdft-6.inp 0.065581593813 WRONG RESULT TEST 71
water-cdft-9.inp RUNTIME FAIL
water-cdft-7.inp 0.020390068227 WRONG RESULT TEST 71
water-cdft-8.inp 0.064985707113 WRONG RESULT TEST 71
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-cdft-1 (166 of 215) done in 8.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/SE/regtest_2 (167 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/SE/regtest_2
nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.90 sec)
nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.12 sec)
water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.97 sec)
water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.97 sec)
water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.60 sec)
water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.86 sec)
water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.89 sec)
water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.85 sec)
Si_tersoff_qmmm.inp -3418.06809308961874 OK ( 1.66 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/SE/regtest_2 (167 of 215) done in 11.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mp2-1 (168 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mp2-1
H2O-01.inp -106.797199423010468 WRONG RESULT TEST 11
Li.inp -9.352697033742718 WRONG RESULT TEST 11
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mp2-1 (168 of 215) done in 11.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gapw-2 (169 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gapw-2
Li-ROKS.inp -7.31298309128231 WRONG RESULT TEST 1
NO2-ROKS.inp -282.20235456191091 WRONG RESULT TEST 1
C-levelshift.inp -31.14082094324450 WRONG RESULT TEST 1
H2-pbe-restart-run.inp 0.53155339172299 WRONG RESULT TEST 1
H2-pbe-restart-rerun.inp 0.59494419178522 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-gapw-2 (169 of 215) done in 10.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-2-erf (170 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-2-erf
H2O-qmmm-gauss-14-geep-2.inp -32.54160229080333 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-3.inp -32.54157946521038 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-4.inp -32.54156122716669 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-5.inp -32.54155355775961 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-6.inp -32.54155386781641 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-7.inp -32.54155895450094 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-8.inp -32.54156310804841 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-9.inp -32.54157083413995 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-10.inp -32.54157604165565 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-11.inp -32.54157951647998 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-12.inp -32.54157394967531 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-13.inp -32.54157476172471 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-14.inp -32.54157825030904 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-15.inp -32.54157531059235 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-16.inp -32.54157526482555 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-17.inp -32.54157267830801 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-18.inp -32.54157267825255 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-2-erf (170 of 215) done in 6.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-md-lgvregion (171 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-md-lgvregion
langevin_regions-1.inp -90.25571143476589 WRONG RESULT TEST 1
langevin_regions-2.inp -89.90870897187004 WRONG RESULT TEST 1
langevin_regions-3.inp -90.25571143476589 WRONG RESULT TEST 1
langevin_regions-4.inp -89.26902834968385 WRONG RESULT TEST 1
langevin_regions-5.inp -83.37217755246107 WRONG RESULT TEST 1
langevin_regions-6.inp -83.39682179273260 WRONG RESULT TEST 1
langevin_regions-7.inp -83.55030344534912 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-md-lgvregion (171 of 215) done in 9.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-2-swave (172 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-2-swave
H2O-qmmm-gauss-14-geep-2.inp -32.54163808314182 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-3.inp -32.54161840943441 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-4.inp -32.54159236244414 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-5.inp -32.54158517132853 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-6.inp -32.54158649691048 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-7.inp -32.54159558464680 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-8.inp -32.54160161599935 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-9.inp -32.54160554584717 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-10.inp -32.54160942624684 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-11.inp -32.54161014897525 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-12.inp -32.54160694930465 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-13.inp -32.54160725606474 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-14.inp -32.54161009981833 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-15.inp -32.54160761034201 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-16.inp -32.54160534823012 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-17.inp -32.54160479134053 WRONG RESULT TEST 1
H2O-qmmm-gauss-14-geep-18.inp -32.54160794178441 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-2-swave (172 of 215) done in 6.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-8 (173 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-8
G87.inp -0.145433971013E+01 OK ( 0.70 sec)
G87_2.inp -0.145433971013E+01 OK ( 0.82 sec)
G96.inp -0.136974966200E+01 OK ( 0.66 sec)
G96_ei_scale.inp -0.145768067252E+01 OK ( 0.69 sec)
water.inp -0.217671791223E-04 OK ( 0.58 sec)
water_vel.inp 0.326955141886E-03 OK ( 0.55 sec)
water_2.inp 0.210987116850E-02 OK ( 0.58 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-8 (173 of 215) done in 7.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-cdft-2 (174 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-cdft-2
HeH-noconstraint.inp -6.05724575517971 WRONG RESULT TEST 1
He+-noconstraint.inp -4.68377793978328 WRONG RESULT TEST 1
H-noconstraint.inp -0.81517514343709 WRONG RESULT TEST 1
HeH-cdft-1.inp 0.000344844455 WRONG RESULT TEST 71
HeH-cdft-2.inp -0.003937255710 WRONG RESULT TEST 71
HeH-cdft-3.inp -0.000725887059 WRONG RESULT TEST 71
HeH-cdft-4.inp -0.004472621467 WRONG RESULT TEST 71
HeH-cdft-9.inp -0.000006718220 WRONG RESULT TEST 71
HeH-cdft-5.inp 0.0524100566065 WRONG RESULT TEST 72
HeH-cdft-6.inp 0.0524100566065 WRONG RESULT TEST 72
HeH-cdft-7.inp 0.0524100566065 WRONG RESULT TEST 72
HeH-cdft-8.inp -0.000725887059 WRONG RESULT TEST 71
HeH-cdft-10.inp -0.000008812137 WRONG RESULT TEST 71
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-cdft-2 (174 of 215) done in 27.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-almo-eda (175 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-almo-eda
almo-eda-x.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-almo-eda (175 of 215) done in 7.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-gauss (176 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-gauss
gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec)
gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec)
gss-gss.inp -0.141427140569007 OK ( 0.01 sec)
gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec)
pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec)
pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec)
pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec)
pnt-gss.inp -0.191065289715061 OK ( 0.01 sec)
pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec)
pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec)
gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec)
gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec)
gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec)
gc_.gq_.inp -0.240496263356153 OK ( 0.01 sec)
gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec)
g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec)
g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec)
pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec)
pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec)
pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec)
pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec)
pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec)
pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec)
p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec)
p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-gauss (176 of 215) done in 5.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest-3-3 (177 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest-3-3
wfn_ex1.inp -636.12635377881361 OK ( 1.20 sec)
wfn_ex2.inp -636.12635360967158 OK ( 1.12 sec)
wfn_ex3.inp -636.12635356503415 OK ( 1.26 sec)
wfn_ex4.inp -636.12635359100750 OK ( 1.38 sec)
H2O-4.inp -636.04298707893395 OK ( 2.22 sec)
LiH.inp 1.045281E+01 OK ( 0.15 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest-3-3 (177 of 215) done in 10.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-epr-2 (178 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-epr-2
NO2-EPR-1.inp -0.127990E-02 WRONG RESULT TEST 20
NO2-EPR-2.inp -0.145632E-02 WRONG RESULT TEST 20
NO2-EPR-3.inp -0.254081E-02 WRONG RESULT TEST 20
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-epr-2 (178 of 215) done in 10.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-all-electron (179 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-all-electron
H2O-xrd.inp -0.1934041698 WRONG RESULT TEST 26
H2O-rhotot-cube.inp 3.7826816873 WRONG RESULT TEST 27
NO2-rhotot-cube.inp 0.0005961288 WRONG RESULT TEST 28
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-all-electron (179 of 215) done in 6.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hybrid-1 (180 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hybrid-1
H2O-hybrid-bhandh.inp -95.20646465507490 WRONG RESULT TEST 1
H2O-hybrid-bhandhlyp.inp -97.15783276288801 WRONG RESULT TEST 1
H2O-hybrid-pbe0.inp -104.61340517700442 WRONG RESULT TEST 1
H2O-hybrid-b3lyp.inp -114.22134197047870 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-hybrid-1 (180 of 215) done in 4.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/FARMING/regtest-1 (181 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/FARMING/regtest-1
farming-1.inp - OK ( 0.77 sec)
farming-2.inp - OK ( 0.14 sec)
farming-3.inp - OK ( 0.23 sec)
farming-4.inp - OK ( 0.14 sec)
farming-5.inp - OK ( 0.51 sec)
farming-6.inp - OK ( 0.23 sec)
farming-7.inp - OK ( 0.26 sec)
farming-8.inp - OK ( 0.56 sec)
farming-9.inp - OK ( 0.05 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/FARMING/regtest-1 (181 of 215) done in 5.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/TMC/regtest_ana_post_proc (182 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/TMC/regtest_ana_post_proc
TMC_ana_create_traj_without_ana.inp - OK ( 2.70 sec)
TMC_ana_density.inp 0.139659294002160 OK ( 0.49 sec)
TMC_ana_G_R.inp 5.104480621406847E-003 NEW ( 0.09 sec)
TMC_ana_dip_cl.inp 1.44616959485632 NEW ( 0.45 sec)
TMC_ana_deviation.inp 0.744766708798458 NEW ( 0.65 sec)
TMC_ana_all.inp 0.744766708798458 NEW ( 1.73 sec)
TMC_ana_extend_trajectory.inp - OK ( 1.89 sec)
TMC_ana_restart.inp 0.735289010324387 NEW ( 1.48 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/TMC/regtest_ana_post_proc (182 of 215) done in 12.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/FE/regtest-1 (183 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/FE/regtest-1
Solv_alch_chng.inp -0.862194088009E+01 WRONG RESULT TEST 2
Solv_alch_chng_dist.inp -0.862194088009E+01 WRONG RESULT TEST 2
Solv_alch_chng_simpl.inp -0.862194088009E+01 WRONG RESULT TEST 2
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/FE/regtest-1 (183 of 215) done in 3.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-9 (184 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-9
H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.21 sec)
H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.21 sec)
H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.12 sec)
H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.21 sec)
H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.28 sec)
H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.12 sec)
H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.21 sec)
H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.22 sec)
H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.11 sec)
H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.22 sec)
H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.12 sec)
H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.21 sec)
H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.12 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-9 (184 of 215) done in 5.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ot-refine-3 (185 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ot-refine-3
h2o_ot_lwdn_on_the_fly_l1.inp -42.88820621315786 WRONG RESULT TEST 1
h2o_ot_poly_on_the_fly_l1.inp -42.88820621315786 WRONG RESULT TEST 1
o2_ot_lwdn_on_the_fly_l1.inp -81.31218586931280 WRONG RESULT TEST 1
o2_ot_poly_on_the_fly_l1.inp -81.31218586931280 WRONG RESULT TEST 1
h2o_ot_refine_3.inp -36.92750862534791 WRONG RESULT TEST 1
h2o_ot_refine_4.inp -37.72938887522798 WRONG RESULT TEST 1
o2_ot_refine_3.inp -79.05931529006654 WRONG RESULT TEST 1
o2_ot_refine_4.inp -83.70819673170051 WRONG RESULT TEST 1
h2o_ot_precond_1.inp -16.05766867320428 OK ( 0.10 sec)
h2o_ot_precond_2.inp -16.06790080245653 OK ( 0.09 sec)
h2o_ot_precond_3.inp -16.02559849773785 OK ( 0.10 sec)
h2o_ot_precond_4.inp -15.85782186381704 OK ( 0.09 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-ot-refine-3 (185 of 215) done in 5.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-11 (186 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-11
H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.22 sec)
H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.13 sec)
H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.15 sec)
H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.15 sec)
H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.20 sec)
H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.12 sec)
H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.20 sec)
H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.12 sec)
H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.21 sec)
H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.12 sec)
H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.22 sec)
H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.13 sec)
H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.12 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-11 (186 of 215) done in 5.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-as (187 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-as
h2o.inp -62.93590378462854 WRONG RESULT TEST 1
be.inp -15.23589838979362 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-as (187 of 215) done in 5.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-rtp-1 (188 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-rtp-1
H2plus-rtp.inp -2.94981463956044 RUNTIME FAIL
H2plus-rtp-1.inp -2.94979843953786 RUNTIME FAIL
H2-rtp.inp -3.07646477465306 RUNTIME FAIL
H2-emd.inp = RUNTIME FAIL
H2plus-emd-1.inp = RUNTIME FAIL
H2plus-emd.inp = RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-rtp-1 (188 of 215) done in 153.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-13 (189 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-13
pc-222.inp -0.110699606581E+02 WRONG RESULT TEST 2
check_ex_14.inp 0.005020140884419 OK ( 0.04 sec)
test_ex_14.inp 0.005020140884419 OK ( 0.04 sec)
si_muc_cell_opt.inp -2.7222286209 OK ( 0.07 sec)
H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec)
H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec)
SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec)
SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec)
Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-13 (189 of 215) done in 3.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nmr-3 (190 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nmr-3
ch2o-nmr-nics-1.inp RUNTIME FAIL
h2o-nmr-nics-1.inp RUNTIME FAIL
no-gapw-nics.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nmr-3 (190 of 215) done in 3.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/NEB/regtest-2 (191 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/NEB/regtest-2
2gly_DIIS-OEP-NEB.inp -1.27851383602517 OK ( 1.53 sec)
2gly_DIIS-NEB.inp -2.62726002521760 OK ( 1.91 sec)
2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 1.30 sec)
2gly_DIIS-SD-2.inp -1.06490775790896 OK ( 1.77 sec)
2gly_DIIS-DNEB.inp -1.91989337360415 OK ( 1.70 sec)
2gly_DIIS-SM.inp 1.75820641299355 OK ( 1.58 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/NEB/regtest-2 (191 of 215) done in 11.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-cdft-3-1 (192 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-cdft-3-1
HeH-noconstraint.inp -6.05724575517971 WRONG RESULT TEST 1
HeH-cdft-state-1.inp -0.000733196766 WRONG RESULT TEST 71
HeH-cdft-state-2-reversed.inp -1.998611986354 WRONG RESULT TEST 71
HeH-mixed-cdft-reversed-1.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-cdft-3-1 (192 of 215) done in 12.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mom-1 (193 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mom-1
h2o_pbe_gs.inp -42.92910988379481 WRONG RESULT TEST 1
h2o_pbe_mom_s1.inp -42.31202910072357 WRONG RESULT TEST 1
h2o_pbe_mom_s2.inp -45.03838927274349 WRONG RESULT TEST 1
h2o_pbe_mom_s3.inp -42.94703290598258 WRONG RESULT TEST 1
h2o_pbe_t1.inp -42.34942846400020 WRONG RESULT TEST 1
h2o_pbe_mom_t2.inp -45.04574622773707 WRONG RESULT TEST 1
h2o_pbe_mom_t3.inp -42.99792765468336 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-mom-1 (193 of 215) done in 4.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/NEB/regtest-1 (194 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/NEB/regtest-1
2gly_B-NEB.inp -0.25722568775354 OK ( 1.66 sec)
2gly_CI-NEB.inp -0.18925537289822 OK ( 1.76 sec)
2gly_EB-NEB.inp 49.32408422891407 OK ( 1.67 sec)
2gly_IT-NEB.inp 0.38518828458622 OK ( 1.23 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/NEB/regtest-1 (194 of 215) done in 7.00 sec
Missing file TEST_FILES_RESET in QS/regtest-kind ?
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-kind (195 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-kind
ch2o_1.inp -55.27527056376388 WRONG RESULT TEST 1
ch2o_2.inp -55.27527056376388 WRONG RESULT TEST 1
ch2o_3.inp -46.24109530822690 WRONG RESULT TEST 1
ch2o_4.inp -46.24109530822690 WRONG RESULT TEST 1
ch2o_5.inp -55.27527056376388 WRONG RESULT TEST 1
ch2o_6.inp -46.24109530822690 WRONG RESULT TEST 1
ch2o_7.inp -55.27527056376388 WRONG RESULT TEST 1
ch2o_8.inp -55.27527056376388 WRONG RESULT TEST 1
ch2o_9.inp -55.27527056376388 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-kind (195 of 215) done in 4.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-pao-3 (196 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-pao-3
He_ref.inp -2.878365807159857 WRONG RESULT TEST 11
He_pao_initguess_exp.inp -2.877797367728495 WRONG RESULT TEST 11
He_pao_initguess_fock.inp -2.877797367728495 WRONG RESULT TEST 11
He_pao_initguess_rotinv.inp -2.877797367728495 WRONG RESULT TEST 11
He_pao_initguess_gth.inp -2.877797367728495 WRONG RESULT TEST 11
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-pao-3 (196 of 215) done in 4.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/optimize_input/regtest-1 (197 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/optimize_input/regtest-1
argon-ref.inp - OK ( 0.50 sec)
driver.inp 0.1072347063760515E+03 OK ( 0.20 sec)
driver-restart.inp 0.1076965059321600E+03 OK ( 0.37 sec)
driver-stride.inp 0.1072343388958498E+03 OK ( 0.18 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/optimize_input/regtest-1 (197 of 215) done in 3.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-spin-spin-1 (198 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-spin-spin-1
ch4-gapw-issc-1.inp - RUNTIME FAIL
ch4-gapw-issc-2.inp RUNTIME FAIL
no-gapw-issc-1.inp RUNTIME FAIL
nh3-issc-op-1.inp 0.1840828423510559E+02 OK ( 0.17 sec)
ch4-gapw-issc-pso-1.inp RUNTIME FAIL
he-polar-1.inp 0.387003E+02 WRONG RESULT TEST 38
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-spin-spin-1 (198 of 215) done in 3.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-properties/resp (199 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-properties/resp
CH3OH_nonperiodic.inp 0.707624 WRONG RESULT TEST 51
CH3OH_periodic.inp 2.456029 OK ( 0.17 sec)
graphite.inp RUNTIME FAIL
CH3OH_periodic_repeat.inp -4.871713 OK ( 0.18 sec)
graphite_REPEAT.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-properties/resp (199 of 215) done in 3.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nmr-2 (200 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nmr-2
He_nmr_full.inp RUNTIME FAIL
he2_bug_disp.inp 0.691819E+01 WRONG RESULT TEST 14
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-nmr-2 (200 of 215) done in 2.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest-3-1 (201 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest-3-1
H2O-MNDO-2.inp -351.42145109555833 OK ( 0.13 sec)
H-0.inp -0.319258384771667 OK ( 0.05 sec)
H2-0.inp -0.993280881213762 OK ( 0.11 sec)
H2.inp -0.037305167769230 OK ( 0.06 sec)
H2O-MNDO.inp -12.913048351744980 OK ( 0.49 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SE/regtest-3-1 (201 of 215) done in 2.00 sec
Missing file TEST_FILES_RESET in Fist/regtest-field ?
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-field (202 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-field
efield.inp - OK ( 0.06 sec)
dfield.inp - OK ( 0.04 sec)
efield_md.inp 0.374760458659E-02 OK ( 0.86 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/Fist/regtest-field (202 of 215) done in 2.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/FE/regtest-3 (203 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/FE/regtest-3
Solv_alch_chng.inp -0.872592261516E+01 WRONG RESULT TEST 2
Solv_alch_chng_res.inp -0.842212249382E+01 WRONG RESULT TEST 2
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/FE/regtest-3 (203 of 215) done in 3.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-optbas (204 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-optbas
H2O-ref.inp -152.44486324269033 WRONG RESULT TEST 1
opt-1.inp -.12114209E+06 NEW ( 0.51 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-optbas (204 of 215) done in 2.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-linearscaling (205 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-linearscaling
test-shrt.inp - OK ( 0.23 sec)
w3-filter.inp 73.48418215127676 WRONG RESULT TEST 1
w3-filter-2.inp -77.99722535858172 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-linearscaling (205 of 215) done in 2.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SWARM/regtest-glbopt-1 (206 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SWARM/regtest-glbopt-1
LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.28 sec)
LJ10_minhop_2.inp -0.28421861E-01 OK ( 0.15 sec)
LJ10_mincrawl_1.inp -0.28421734E-01 OK ( 1.02 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/SWARM/regtest-glbopt-1 (206 of 215) done in 3.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/TAMC/regtest (207 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/TAMC/regtest
dimer.inp -31.330007030661612 OK ( 2.90 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/TAMC/regtest (207 of 215) done in 4.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS (208 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS
C.inp -12.65074672425299 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS (208 of 215) done in 4.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/NEB/regtest-3 (209 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/NEB/regtest-3
2gly_IT-NEB.inp -0.25218198664333 OK ( 1.01 sec)
2gly_IT-NEB-res.inp 0.38518828458623 OK ( 1.25 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/NEB/regtest-3 (209 of 215) done in 3.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-polar (210 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-polar
h2o_LRraman.inp 0.02589 WRONG RESULT TEST 60
h2o_LRraman_noort.inp 0.02323 WRONG RESULT TEST 60
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-polar (210 of 215) done in 3.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-lsroks (211 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-lsroks
O2.inp RUNTIME FAIL
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-lsroks (211 of 215) done in 1.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-lrigpw (212 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-lrigpw
C11H24-qmmm-gauss-0-lrigpw.inp -38.91611871697212 WRONG RESULT TEST 1
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QMMM/QS/regtest-lrigpw (212 of 215) done in 1.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/FE/regtest-2 (213 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/FE/regtest-2
Solv_alch_chng.inp -0.875602636158E+01 WRONG RESULT TEST 2
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/FE/regtest-2 (213 of 215) done in 2.00 sec
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-fftw (214 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-fftw
H2-big-1.inp -92.901660977546840 WRONG RESULT TEST 11
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-fftw (214 of 215) done in 1.00 sec
Missing file TEST_FILES_RESET in ATOM/regtest-libxc ?
Starting regression tests in /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/ATOM/regtest-libxc (215 of 215)
>>> /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/ATOM/regtest-libxc
C_tpss_libxc.inp -37.642908568791 OK ( 0.14 sec)
<<< /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/ATOM/regtest-libxc (215 of 215) done in 1.00 sec
--------------------------------------------------------------------------
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/UNIT/libcp2k_unittest.out
Integrated absolute spin density : 0.0000000000
Ideal and single determinant S**2 : 0.000000 0.000000
ENERGY: -3.624829472767
Wrong energy
ENERGY: -3.624829472767
Wrong energy
ENERGY: -3.624829472767
Wrong energy
ENERGY: -3.624829472767
Wrong energy
ENERGY: -3.624829472767
Wrong energy
ENERGY: -3.624829472767
Wrong energy
ENERGY: -3.624829472767
Wrong energy
ENERGY: -3.624829472767
Wrong energy
ENERGY: -3.624829472767
Wrong energy
ENERGY: -3.624829472767
Wrong energy
ENERGY: -3.624829472767
Wrong energy
ENERGY: -3.624829472767
Wrong energy
EXIT CODE: 255 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Pimd/h2o_pint_qs_nve.inp.out :
PINT| Total energy = : ref = -17.137404051108664 new = 1175.96545279167
relative error : 1.01457305e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Pimd/h2o_pint_qs_nose.inp.out :
PINT| Total energy = : ref = -17.129537082523932 new = 48.6441945967561
relative error : 1.35213939e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Pimd/h2o_pint_qs_nose_restart.inp.out :
PINT| Total energy = : ref = -17.1295368929579 new = 49.8862457744211
relative error : 1.34337194e+00 > numerical tolerance = 2e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Pimd/he32_only.inp.out
MODULE FIST: ATOMIC COORDINATES IN ANGSTROM
Atom Kind ATM_TYP X Y Z q(eff) Mass
1 1 OT -0.757000 -5.616000 -7.101000 -0.85 15.9994
2 2 HT -1.206000 -5.714000 -6.262000 0.42 1.0079
3 2 HT 0.024000 -5.102000 -6.896000 0.42 1.0079
PW_GRID| Information for grid number 1
PW_GRID| Cutoff [a.u.] 12.4
PW_GRID| spherical cutoff: YES
PW_GRID| Grid points within cutoff 3562
PW_GRID| Bounds 1 -12 12 Points: 25
PW_GRID| Bounds 2 -12 12 Points: 25
PW_GRID| Bounds 3 -12 12 Points: 25
PW_GRID| Volume element (a.u.^3) 0.2211 Volume (a.u.^3) 3455.1473
PW_GRID| Grid span HALFSPACE
*** WARNING in motion/helium_methods.F:149 :: NUM_ENV not equal to number ***
*** of processors ***
HELIUM| Number of helium environments: 2
HELIUM| Number of solvent atoms: 32
HELIUM| Number of solvent beads: 25
HELIUM| Total number of solvent particles: 800
HELIUM| Density [angstrom^-3]: 0.021860
HELIUM| Cell size [angstrom]: 14.305727
HELIUM| PBC cell shape: TRUNCATED OCTAHEDRON.
HELIUM| First MC step : 1
HELIUM| Last MC step : 5
HELIUM| Total number of MC steps : 5
HELIUM| Number of outer MC trials per step : 100
HELIUM| Number of inner MC trials per step : 200
HELIUM| Total number of MC trials per step : 20000
HELIUM| Total number of MC trials : 100000
HELIUM|
HELIUM| Using maximum permutation cycle length: 4
HELIUM| Permutation cycle length distribution: UNIFORM
HELIUM| Using ratio 1.00000000000000 for M = 1
HELIUM|
HELIUM| Solute is NOT present
HELIUM|
HELIUM| RDF| number of centers: 1
HELIUM| RDF| delr [angstrom] : 0.024778
HELIUM| RDF| maxr [angstrom] : 6.194562
HELIUM| RDF| nbin : 250
HELIUM|
HELIUM| RHO| The following densities will be calculated:
HELIUM| RHO| Atom number density
HELIUM| RHO|
HELIUM| RHO| delr [angstrom] : 0.143057
HELIUM| RHO| maxr [angstrom] : 14.305727
HELIUM| RHO| nbin : 100
HELIUM|
HELIUM| RNG state initialized as new.
HELIUM| Permutation state initialized as identity.
HELIUM| Bead coordinates pre-sampled.
HELIUM| MC step 1 of 5 in 0.4 sec.
HELIUM| Total energy = -1.980425241364372E-005
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
cp2k.popt 000000000918A621 Unknown Unknown Unknown
cp2k.popt 000000000918875B Unknown Unknown Unknown
cp2k.popt 00000000091420A4 Unknown Unknown Unknown
cp2k.popt 0000000009141EB6 Unknown Unknown Unknown
cp2k.popt 00000000090E06D9 Unknown Unknown Unknown
cp2k.popt 00000000090E8526 Unknown Unknown Unknown
libpthread-2.17.s 00007F0BEFB0D5E0 Unknown Unknown Unknown
cp2k.popt 00000000004EE7AC Unknown Unknown Unknown
cp2k.popt 00000000004DED5B Unknown Unknown Unknown
cp2k.popt 00000000004D51D8 Unknown Unknown Unknown
cp2k.popt 000000000055E82F Unknown Unknown Unknown
cp2k.popt 000000000052DE7A Unknown Unknown Unknown
cp2k.popt 000000000041323D Unknown Unknown Unknown
cp2k.popt 0000000000409F77 Unknown Unknown Unknown
cp2k.popt 0000000000408C1E Unknown Unknown Unknown
libc-2.17.so 00007F0BEDC86C05 __libc_start_main Unknown Unknown
cp2k.popt 0000000000408B29 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
cp2k.popt 000000000918A621 Unknown Unknown Unknown
cp2k.popt 000000000918875B Unknown Unknown Unknown
cp2k.popt 00000000091420A4 Unknown Unknown Unknown
cp2k.popt 0000000009141EB6 Unknown Unknown Unknown
cp2k.popt 00000000090E06D9 Unknown Unknown Unknown
cp2k.popt 00000000090E8526 Unknown Unknown Unknown
libpthread-2.17.s 00007F0686C335E0 Unknown Unknown Unknown
cp2k.popt 00000000004EE7AC Unknown Unknown Unknown
cp2k.popt 00000000004DED5B Unknown Unknown Unknown
cp2k.popt 00000000004D51D8 Unknown Unknown Unknown
cp2k.popt 000000000055E82F Unknown Unknown Unknown
cp2k.popt 000000000052DE7A Unknown Unknown Unknown
cp2k.popt 000000000041323D Unknown Unknown Unknown
cp2k.popt 0000000000409F77 Unknown Unknown Unknown
cp2k.popt 0000000000408C1E Unknown Unknown Unknown
libc-2.17.so 00007F0684DACC05 __libc_start_main Unknown Unknown
cp2k.popt 0000000000408B29 Unknown Unknown Unknown
EXIT CODE: 174 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Pimd/he32_only_restart.inp.out
*******************************************************************************
* ___ *
* / \ *
* [ABORT] The specified OLD file <he32_only-1.restart> cannot be opened. It *
* \___/ does not exist. Data directory path: *
* | /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/data *
* O/| *
* /| | *
* / \ common/cp_files.F:399 *
*******************************************************************************
===== Routine Calling Stack =====
2 handle_ext_restart
1 check_cp2k_input
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Pimd/water-in-helium.inp.out
*** WARNING in motion/pint_methods.F:190 :: PINT WARNING: Adjusting ***
*** number of processors per replica to 3 ***
REPLICA| layout of the replica grid, number of groups 4
REPLICA| layout of the replica grid, size of each group 3
REPLICA| MPI process to grid (group,rank) correspondence:
( 0 : 0, 0) ( 1 : 0, 1) ( 2 : 0, 2) ( 3 : 1, 0)
( 4 : 1, 1) ( 5 : 1, 2) ( 6 : 2, 0) ( 7 : 2, 1)
( 8 : 2, 2) ( 9 : 3, 0) ( 10 : 3, 1) ( 11 : 3, 2)
PINT| Bead positions initialization: hot start
PINT| Bead velocities initialization: Maxwell-Boltzmann at 7.50 K.
*** WARNING in motion/helium_methods.F:149 :: NUM_ENV not equal to number ***
*** of processors ***
HELIUM| Number of helium environments: 2
HELIUM| Number of solvent atoms: 32
HELIUM| Number of solvent beads: 16
HELIUM| Total number of solvent particles: 512
HELIUM| Density [angstrom^-3]: 0.021860
HELIUM| Cell size [angstrom]: 14.305727
HELIUM| PBC cell shape: TRUNCATED OCTAHEDRON.
HELIUM| First MC step : 1
HELIUM| Last MC step : 5
HELIUM| Total number of MC steps : 5
HELIUM| Number of outer MC trials per step : 100
HELIUM| Number of inner MC trials per step : 200
HELIUM| Total number of MC trials per step : 20000
HELIUM| Total number of MC trials : 100000
HELIUM|
HELIUM| Using maximum permutation cycle length: 4
HELIUM| Permutation cycle length distribution: UNIFORM
HELIUM| Using ratio 1.00000000000000 for M = 1
HELIUM|
HELIUM| Number of solute atoms: 3
HELIUM| Number of solute beads: 4
HELIUM| Total number of solute particles: 12
HELIUM| Solute atom type: O (2), count: 1, indices: 1
HELIUM| Solute atom type: H (3), count: 2, indices: 2, 3
HELIUM| Solute interaction type: MWATER
HELIUM| Solute cell size [angstrom]: 8.000000 8.000000 8.000000
HELIUM|
HELIUM| RDF| number of centers: 3
HELIUM| RDF| delr [angstrom] : 0.024778
HELIUM| RDF| maxr [angstrom] : 6.194562
HELIUM| RDF| nbin : 250
HELIUM|
HELIUM| RHO| The following densities will be calculated:
HELIUM| RHO| Atom number density
HELIUM| RHO|
HELIUM| RHO| delr [angstrom] : 0.143057
HELIUM| RHO| maxr [angstrom] : 14.305727
HELIUM| RHO| nbin : 100
HELIUM|
HELIUM| RNG state initialized as new.
HELIUM| Permutation state initialized as identity.
HELIUM| Bead coordinates pre-sampled.
HELIUM| MC step 1 of 5 in 0.5 sec.
HELIUM| Total energy = -5.925417863502545E-005
PINT| PINT step 1 of 5 in 0.5 sec.
PINT| Total energy = 1.071147196405304E-003
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
cp2k.popt 000000000918A621 Unknown Unknown Unknown
cp2k.popt 000000000918875B Unknown Unknown Unknown
cp2k.popt 00000000091420A4 Unknown Unknown Unknown
cp2k.popt 0000000009141EB6 Unknown Unknown Unknown
cp2k.popt 00000000090E06D9 Unknown Unknown Unknown
cp2k.popt 00000000090E8526 Unknown Unknown Unknown
libpthread-2.17.s 00007F57AF5905E0 Unknown Unknown Unknown
cp2k.popt 00000000004EE7AC Unknown Unknown Unknown
cp2k.popt 00000000004DED5B Unknown Unknown Unknown
cp2k.popt 00000000004D51D8 Unknown Unknown Unknown
cp2k.popt 0000000000530395 Unknown Unknown Unknown
cp2k.popt 000000000052BFE2 Unknown Unknown Unknown
cp2k.popt 000000000041323D Unknown Unknown Unknown
cp2k.popt 0000000000409F77 Unknown Unknown Unknown
cp2k.popt 0000000000408C1E Unknown Unknown Unknown
libc-2.17.so 00007F57AD709C05 __libc_start_main Unknown Unknown
cp2k.popt 0000000000408B29 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
cp2k.popt 000000000918A621 Unknown Unknown Unknown
cp2k.popt 000000000918875B Unknown Unknown Unknown
cp2k.popt 00000000091420A4 Unknown Unknown Unknown
cp2k.popt 0000000009141EB6 Unknown Unknown Unknown
cp2k.popt 00000000090E06D9 Unknown Unknown Unknown
cp2k.popt 00000000090E8526 Unknown Unknown Unknown
libpthread-2.17.s 00007FD25FD275E0 Unknown Unknown Unknown
cp2k.popt 00000000004EE7AC Unknown Unknown Unknown
cp2k.popt 00000000004DED5B Unknown Unknown Unknown
cp2k.popt 00000000004D51D8 Unknown Unknown Unknown
cp2k.popt 0000000000530395 Unknown Unknown Unknown
cp2k.popt 000000000052BFE2 Unknown Unknown Unknown
cp2k.popt 000000000041323D Unknown Unknown Unknown
cp2k.popt 0000000000409F77 Unknown Unknown Unknown
cp2k.popt 0000000000408C1E Unknown Unknown Unknown
libc-2.17.so 00007FD25DEA0C05 __libc_start_main Unknown Unknown
cp2k.popt 0000000000408B29 Unknown Unknown Unknown
EXIT CODE: 174 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Pimd/water-in-helium-restart.inp.out
*******************************************************************************
* ___ *
* / \ *
* [ABORT] The specified OLD file <water-in-helium-1.restart> cannot be *
* \___/ opened. It does not exist. Data directory path: *
* | /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/data *
* O/| *
* /| | *
* / \ common/cp_files.F:399 *
*******************************************************************************
===== Routine Calling Stack =====
2 handle_ext_restart
1 check_cp2k_input
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Pimd/water-in-helium-lastforce.inp.out
*** WARNING in motion/pint_methods.F:190 :: PINT WARNING: Adjusting ***
*** number of processors per replica to 3 ***
REPLICA| layout of the replica grid, number of groups 4
REPLICA| layout of the replica grid, size of each group 3
REPLICA| MPI process to grid (group,rank) correspondence:
( 0 : 0, 0) ( 1 : 0, 1) ( 2 : 0, 2) ( 3 : 1, 0)
( 4 : 1, 1) ( 5 : 1, 2) ( 6 : 2, 0) ( 7 : 2, 1)
( 8 : 2, 2) ( 9 : 3, 0) ( 10 : 3, 1) ( 11 : 3, 2)
PINT| Bead positions initialization: hot start
PINT| Bead velocities initialization: Maxwell-Boltzmann at 7.50 K.
*** WARNING in motion/helium_methods.F:149 :: NUM_ENV not equal to number ***
*** of processors ***
HELIUM| Number of helium environments: 2
HELIUM| Number of solvent atoms: 32
HELIUM| Number of solvent beads: 16
HELIUM| Total number of solvent particles: 512
HELIUM| Density [angstrom^-3]: 0.021860
HELIUM| Cell size [angstrom]: 14.305727
HELIUM| PBC cell shape: TRUNCATED OCTAHEDRON.
HELIUM| First MC step : 1
HELIUM| Last MC step : 5
HELIUM| Total number of MC steps : 5
HELIUM| Number of outer MC trials per step : 100
HELIUM| Number of inner MC trials per step : 200
HELIUM| Total number of MC trials per step : 20000
HELIUM| Total number of MC trials : 100000
HELIUM|
HELIUM| Using maximum permutation cycle length: 4
HELIUM| Permutation cycle length distribution: UNIFORM
HELIUM| Using ratio 1.00000000000000 for M = 1
HELIUM|
HELIUM| Number of solute atoms: 3
HELIUM| Number of solute beads: 4
HELIUM| Total number of solute particles: 12
HELIUM| Solute atom type: O (2), count: 1, indices: 1
HELIUM| Solute atom type: H (3), count: 2, indices: 2, 3
HELIUM| Solute interaction type: MWATER
HELIUM| Solute cell size [angstrom]: 8.000000 8.000000 8.000000
HELIUM|
HELIUM| RDF| number of centers: 3
HELIUM| RDF| delr [angstrom] : 0.024778
HELIUM| RDF| maxr [angstrom] : 6.194562
HELIUM| RDF| nbin : 250
HELIUM|
HELIUM| RHO| The following densities will be calculated:
HELIUM| RHO| Atom number density
HELIUM| RHO|
HELIUM| RHO| delr [angstrom] : 0.143057
HELIUM| RHO| maxr [angstrom] : 14.305727
HELIUM| RHO| nbin : 100
HELIUM|
HELIUM| RNG state initialized as new.
HELIUM| Permutation state initialized as identity.
HELIUM| Forces on the solute initialized as zero.
HELIUM| MC step 1 of 5 in 0.4 sec.
HELIUM| Total energy = 8.339211736636443E-002
PINT| PINT step 1 of 5 in 0.4 sec.
PINT| Total energy = 1.071057125657661E-003
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
cp2k.popt 000000000918A621 Unknown Unknown Unknown
cp2k.popt 000000000918875B Unknown Unknown Unknown
cp2k.popt 00000000091420A4 Unknown Unknown Unknown
cp2k.popt 0000000009141EB6 Unknown Unknown Unknown
cp2k.popt 00000000090E06D9 Unknown Unknown Unknown
cp2k.popt 00000000090E8526 Unknown Unknown Unknown
libpthread-2.17.s 00007FB9FB7885E0 Unknown Unknown Unknown
cp2k.popt 00000000004EE7AC Unknown Unknown Unknown
cp2k.popt 00000000004DED5B Unknown Unknown Unknown
cp2k.popt 00000000004D51D8 Unknown Unknown Unknown
cp2k.popt 0000000000530395 Unknown Unknown Unknown
cp2k.popt 000000000052BFE2 Unknown Unknown Unknown
cp2k.popt 000000000041323D Unknown Unknown Unknown
cp2k.popt 0000000000409F77 Unknown Unknown Unknown
cp2k.popt 0000000000408C1E Unknown Unknown Unknown
libc-2.17.so 00007FB9F9901C05 __libc_start_main Unknown Unknown
cp2k.popt 0000000000408B29 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
cp2k.popt 000000000918A621 Unknown Unknown Unknown
cp2k.popt 000000000918875B Unknown Unknown Unknown
cp2k.popt 00000000091420A4 Unknown Unknown Unknown
cp2k.popt 0000000009141EB6 Unknown Unknown Unknown
cp2k.popt 00000000090E06D9 Unknown Unknown Unknown
cp2k.popt 00000000090E8526 Unknown Unknown Unknown
libpthread-2.17.s 00007FADD4DA85E0 Unknown Unknown Unknown
cp2k.popt 00000000004EE7AC Unknown Unknown Unknown
cp2k.popt 00000000004DED5B Unknown Unknown Unknown
cp2k.popt 00000000004D51D8 Unknown Unknown Unknown
cp2k.popt 0000000000530395 Unknown Unknown Unknown
cp2k.popt 000000000052BFE2 Unknown Unknown Unknown
cp2k.popt 000000000041323D Unknown Unknown Unknown
cp2k.popt 0000000000409F77 Unknown Unknown Unknown
cp2k.popt 0000000000408C1E Unknown Unknown Unknown
libc-2.17.so 00007FADD2F21C05 __libc_start_main Unknown Unknown
cp2k.popt 0000000000408B29 Unknown Unknown Unknown
EXIT CODE: 174 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Pimd/water-micro-helium.inp.out
cp2k.popt 000000000041323D Unknown Unknown Unknown
cp2k.popt 0000000000409F77 Unknown Unknown Unknown
cp2k.popt 0000000000408C1E Unknown Unknown Unknown
libc-2.17.so 00007F6F295CDC05 __libc_start_main Unknown Unknown
cp2k.popt 0000000000408B29 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
cp2k.popt 000000000918A621 Unknown Unknown Unknown
cp2k.popt 000000000918875B Unknown Unknown Unknown
cp2k.popt 00000000091420A4 Unknown Unknown Unknown
cp2k.popt 0000000009141EB6 Unknown Unknown Unknown
cp2k.popt 00000000090E06D9 Unknown Unknown Unknown
cp2k.popt 00000000090E8526 Unknown Unknown Unknown
libpthread-2.17.s 00007F40B25CD5E0 Unknown Unknown Unknown
cp2k.popt 00000000004EE7AC Unknown Unknown Unknown
cp2k.popt 00000000004DED5B Unknown Unknown Unknown
cp2k.popt 00000000004D51D8 Unknown Unknown Unknown
cp2k.popt 0000000000530395 Unknown Unknown Unknown
cp2k.popt 000000000052BFE2 Unknown Unknown Unknown
cp2k.popt 000000000041323D Unknown Unknown Unknown
cp2k.popt 0000000000409F77 Unknown Unknown Unknown
cp2k.popt 0000000000408C1E Unknown Unknown Unknown
libc-2.17.so 00007F40B0746C05 __libc_start_main Unknown Unknown
cp2k.popt 0000000000408B29 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
cp2k.popt 000000000918A621 Unknown Unknown Unknown
cp2k.popt 000000000918875B Unknown Unknown Unknown
cp2k.popt 00000000091420A4 Unknown Unknown Unknown
cp2k.popt 0000000009141EB6 Unknown Unknown Unknown
cp2k.popt 00000000090E06D9 Unknown Unknown Unknown
cp2k.popt 00000000090E8526 Unknown Unknown Unknown
libpthread-2.17.s 00007F4ECF77D5E0 Unknown Unknown Unknown
cp2k.popt 00000000004EE7AC Unknown Unknown Unknown
cp2k.popt 00000000004DED5B Unknown Unknown Unknown
cp2k.popt 00000000004D51D8 Unknown Unknown Unknown
cp2k.popt 0000000000530395 Unknown Unknown Unknown
cp2k.popt 000000000052BFE2 Unknown Unknown Unknown
cp2k.popt 000000000041323D Unknown Unknown Unknown
cp2k.popt 0000000000409F77 Unknown Unknown Unknown
cp2k.popt 0000000000408C1E Unknown Unknown Unknown
libc-2.17.so 00007F4ECD8F6C05 __libc_start_main Unknown Unknown
cp2k.popt 0000000000408B29 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
cp2k.popt 000000000918A621 Unknown Unknown Unknown
cp2k.popt 000000000918875B Unknown Unknown Unknown
cp2k.popt 00000000091420A4 Unknown Unknown Unknown
cp2k.popt 0000000009141EB6 Unknown Unknown Unknown
cp2k.popt 00000000090E06D9 Unknown Unknown Unknown
cp2k.popt 00000000090E8526 Unknown Unknown Unknown
libpthread-2.17.s 00007F1C0B6C25E0 Unknown Unknown Unknown
cp2k.popt 00000000004EE7AC Unknown Unknown Unknown
cp2k.popt 00000000004DED5B Unknown Unknown Unknown
cp2k.popt 00000000004D51D8 Unknown Unknown Unknown
cp2k.popt 0000000000530395 Unknown Unknown Unknown
cp2k.popt 000000000052BFE2 Unknown Unknown Unknown
cp2k.popt 000000000041323D Unknown Unknown Unknown
cp2k.popt 0000000000409F77 Unknown Unknown Unknown
cp2k.popt 0000000000408C1E Unknown Unknown Unknown
libc-2.17.so 00007F1C0983BC05 __libc_start_main Unknown Unknown
cp2k.popt 0000000000408B29 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
cp2k.popt 000000000918A621 Unknown Unknown Unknown
cp2k.popt 000000000918875B Unknown Unknown Unknown
cp2k.popt 00000000091420A4 Unknown Unknown Unknown
cp2k.popt 0000000009141EB6 Unknown Unknown Unknown
cp2k.popt 00000000090E06D9 Unknown Unknown Unknown
cp2k.popt 00000000090E8526 Unknown Unknown Unknown
libpthread-2.17.s 00007FACD43165E0 Unknown Unknown Unknown
cp2k.popt 00000000004EE7AC Unknown Unknown Unknown
cp2k.popt 00000000004DED5B Unknown Unknown Unknown
cp2k.popt 00000000004D51D8 Unknown Unknown Unknown
cp2k.popt 0000000000530395 Unknown Unknown Unknown
cp2k.popt 000000000052BFE2 Unknown Unknown Unknown
cp2k.popt 000000000041323D Unknown Unknown Unknown
cp2k.popt 0000000000409F77 Unknown Unknown Unknown
cp2k.popt 0000000000408C1E Unknown Unknown Unknown
libc-2.17.so 00007FACD248FC05 __libc_start_main Unknown Unknown
cp2k.popt 0000000000408B29 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
cp2k.popt 000000000918A621 Unknown Unknown Unknown
cp2k.popt 000000000918875B Unknown Unknown Unknown
cp2k.popt 00000000091420A4 Unknown Unknown Unknown
cp2k.popt 0000000009141EB6 Unknown Unknown Unknown
cp2k.popt 00000000090E06D9 Unknown Unknown Unknown
cp2k.popt 00000000090E8526 Unknown Unknown Unknown
libpthread-2.17.s 00007F10E764D5E0 Unknown Unknown Unknown
cp2k.popt 00000000004EE7AC Unknown Unknown Unknown
cp2k.popt 00000000004DED5B Unknown Unknown Unknown
cp2k.popt 00000000004D51D8 Unknown Unknown Unknown
cp2k.popt 0000000000530395 Unknown Unknown Unknown
cp2k.popt 000000000052BFE2 Unknown Unknown Unknown
cp2k.popt 000000000041323D Unknown Unknown Unknown
cp2k.popt 0000000000409F77 Unknown Unknown Unknown
cp2k.popt 0000000000408C1E Unknown Unknown Unknown
libc-2.17.so 00007F10E57C6C05 __libc_start_main Unknown Unknown
cp2k.popt 0000000000408B29 Unknown Unknown Unknown
EXIT CODE: 174 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Pimd/w512_pint_nose.inp.out :
PINT| Total energy = : ref = 9.5780711530210407 new = 9.40128048514925
relative error : 1.88049562e-02 > numerical tolerance = 8e-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Pimd/w512_pint_gle.inp.out :
PINT| Total energy = : ref = -3.5646497002020765 new = -3.74143908303683
relative error : 4.72517069e-02 > numerical tolerance = 3e-13
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Pimd/w512_pint_pile.inp.out :
PINT| Total energy = : ref = 0.86626194213382846 new = 0.157474545340126
relative error : 4.50096487e+00 > numerical tolerance = 3e-12
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Pimd/he32_only_worm.inp.out
HELIUM| Density [angstrom^-3]: 0.021860
HELIUM| Cell size [angstrom]: 14.305727
HELIUM| PBC cell shape: TRUNCATED OCTAHEDRON.
HELIUM| First MC step : 1
HELIUM| Last MC step : 3
HELIUM| Total number of MC steps : 3
HELIUM| Number of outer MC trials per step : 20
HELIUM| Number of inner MC trials per step : 40
HELIUM| Total number of MC trials per step : 800
HELIUM| Total number of MC trials : 2400
HELIUM|
HELIUM| WORM| Centroid move max. displacement: 0.150000000000000
HELIUM| WORM| Centroid move frequency: 300
HELIUM| WORM| Staging move l: 1
HELIUM| WORM| Staging move repetitions: 1
HELIUM| WORM| Open/Close move C: 5.000000000000000E-004
HELIUM| WORM| Open/Close move lmax: 5
HELIUM| WORM| Head/Tail move lmax: 5
HELIUM| WORM| Swap move lmax: 5
HELIUM| WORM| G-sector moves repetitions: 10
HELIUM| WORM| G-sector moves: T
HELIUM| WORM| Print: T
HELIUM|
HELIUM| Solute is NOT present
HELIUM|
HELIUM| RDF| number of centers: 1
HELIUM| RDF| delr [angstrom] : 0.024778
HELIUM| RDF| maxr [angstrom] : 6.194562
HELIUM| RDF| nbin : 250
HELIUM|
HELIUM| RHO| The following densities will be calculated:
HELIUM| RHO| Atom number density
HELIUM| RHO|
HELIUM| RHO| delr [angstrom] : 0.143057
HELIUM| RHO| maxr [angstrom] : 14.305727
HELIUM| RHO| nbin : 100
HELIUM|
HELIUM| RNG state initialized as new.
HELIUM| Permutation state initialized as identity.
HELIUM| --------------------------------------------------
HELIUM| Statistics after 1 failed attempts
HELIUM| Staging 1.00000 640 640
HELIUM| Open 0.25000 2 8
HELIUM| Close 1.00000 2 2
HELIUM| Move_head 0.34000 17 50
HELIUM| Move_tail 0.44000 22 50
HELIUM| Swap 0.00000 0 50
HELIUM| Z/G: 61.0 / 39.0
HELIUM| Z-sector statistics: 15 / 20
HELIUM| Bead coordinates pre-sampled.
HELIUM| --------------------------------------------------
HELIUM| Statistics after 0 failed attempts
HELIUM| Staging 1.00000 640 640
HELIUM| Open 0.33333 1 3
HELIUM| Close 0.40000 2 5
HELIUM| Move_head 0.21250 17 80
HELIUM| Move_tail 0.30000 24 80
HELIUM| Swap 0.00000 0 80
HELIUM| Z/G: 40.1 / 59.9
HELIUM| Z-sector statistics: 12 / 20
HELIUM| MC step 1 of 3 in 0.1 sec.
HELIUM| Total energy = 2.47714015530148
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
cp2k.popt 000000000918A621 Unknown Unknown Unknown
cp2k.popt 000000000918875B Unknown Unknown Unknown
cp2k.popt 00000000091420A4 Unknown Unknown Unknown
cp2k.popt 0000000009141EB6 Unknown Unknown Unknown
cp2k.popt 00000000090E06D9 Unknown Unknown Unknown
cp2k.popt 00000000090E8526 Unknown Unknown Unknown
libpthread-2.17.s 00007F0BB07185E0 Unknown Unknown Unknown
cp2k.popt 00000000004EE7AC Unknown Unknown Unknown
cp2k.popt 00000000004DED5B Unknown Unknown Unknown
cp2k.popt 00000000004D51D8 Unknown Unknown Unknown
cp2k.popt 000000000055E82F Unknown Unknown Unknown
cp2k.popt 000000000052DE7A Unknown Unknown Unknown
cp2k.popt 000000000041323D Unknown Unknown Unknown
cp2k.popt 0000000000409F77 Unknown Unknown Unknown
cp2k.popt 0000000000408C1E Unknown Unknown Unknown
libc-2.17.so 00007F0BAE891C05 __libc_start_main Unknown Unknown
cp2k.popt 0000000000408B29 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
cp2k.popt 000000000918A621 Unknown Unknown Unknown
cp2k.popt 000000000918875B Unknown Unknown Unknown
cp2k.popt 00000000091420A4 Unknown Unknown Unknown
cp2k.popt 0000000009141EB6 Unknown Unknown Unknown
cp2k.popt 00000000090E06D9 Unknown Unknown Unknown
cp2k.popt 00000000090E8526 Unknown Unknown Unknown
libpthread-2.17.s 00007F44637F85E0 Unknown Unknown Unknown
cp2k.popt 00000000004EE7AC Unknown Unknown Unknown
cp2k.popt 00000000004DED5B Unknown Unknown Unknown
cp2k.popt 00000000004D51D8 Unknown Unknown Unknown
cp2k.popt 000000000055E82F Unknown Unknown Unknown
cp2k.popt 000000000052DE7A Unknown Unknown Unknown
cp2k.popt 000000000041323D Unknown Unknown Unknown
cp2k.popt 0000000000409F77 Unknown Unknown Unknown
cp2k.popt 0000000000408C1E Unknown Unknown Unknown
libc-2.17.so 00007F4461971C05 __libc_start_main Unknown Unknown
cp2k.popt 0000000000408B29 Unknown Unknown Unknown
EXIT CODE: 174 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Pimd/he32_only_worm_restart.inp.out
*******************************************************************************
* ___ *
* / \ *
* [ABORT] The specified OLD file <he32_only_worm-1.restart> cannot be opened. *
* \___/ It does not exist. Data directory path: *
* | /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/data *
* O/| *
* /| | *
* / \ common/cp_files.F:399 *
*******************************************************************************
===== Routine Calling Stack =====
2 handle_ext_restart
1 check_cp2k_input
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Pimd/water-in-helium-worm.inp.out
HELIUM| Number of solvent beads: 16
HELIUM| Total number of solvent particles: 512
HELIUM| Density [angstrom^-3]: 0.021860
HELIUM| Cell size [angstrom]: 14.305727
HELIUM| PBC cell shape: TRUNCATED OCTAHEDRON.
HELIUM| First MC step : 1
HELIUM| Last MC step : 3
HELIUM| Total number of MC steps : 3
HELIUM| Number of outer MC trials per step : 40
HELIUM| Number of inner MC trials per step : 80
HELIUM| Total number of MC trials per step : 3200
HELIUM| Total number of MC trials : 9600
HELIUM|
HELIUM| WORM| Centroid move max. displacement: 0.150000000000000
HELIUM| WORM| Centroid move frequency: 300
HELIUM| WORM| Staging move l: 1
HELIUM| WORM| Staging move repetitions: 1
HELIUM| WORM| Open/Close move C: 5.000000000000000E-005
HELIUM| WORM| Open/Close move lmax: 5
HELIUM| WORM| Head/Tail move lmax: 5
HELIUM| WORM| Swap move lmax: 5
HELIUM| WORM| G-sector moves repetitions: 10
HELIUM| WORM| G-sector moves: T
HELIUM| WORM| Print: T
HELIUM|
HELIUM| Number of solute atoms: 3
HELIUM| Number of solute beads: 4
HELIUM| Total number of solute particles: 12
HELIUM| Solute atom type: O (2), count: 1, indices: 1
HELIUM| Solute atom type: H (3), count: 2, indices: 2, 3
HELIUM| Solute interaction type: MWATER
HELIUM| Solute cell size [angstrom]: 8.000000 8.000000 8.000000
HELIUM|
HELIUM| RDF| number of centers: 3
HELIUM| RDF| delr [angstrom] : 0.024778
HELIUM| RDF| maxr [angstrom] : 6.194562
HELIUM| RDF| nbin : 250
HELIUM|
HELIUM| RHO| The following densities will be calculated:
HELIUM| RHO| Atom number density
HELIUM| RHO|
HELIUM| RHO| delr [angstrom] : 0.143057
HELIUM| RHO| maxr [angstrom] : 14.305727
HELIUM| RHO| nbin : 100
HELIUM|
HELIUM| RNG state initialized as new.
HELIUM| Permutation state initialized as identity.
HELIUM| Forces on the solute initialized as zero.
HELIUM| --------------------------------------------------
HELIUM| Statistics after 0 failed attempts
HELIUM| Staging 1.00000 1280 1280
HELIUM| Open 0.26667 4 15
HELIUM| Close 0.40000 4 10
HELIUM| Move_head 0.33846 44 130
HELIUM| Move_tail 0.33077 43 130
HELIUM| Swap 0.00000 0 130
HELIUM| Z/G: 51.9 / 48.1
HELIUM| Z-sector statistics: 27 / 40
HELIUM| MC step 1 of 3 in 0.1 sec.
HELIUM| Total energy = 1.56013936142323
PINT| PINT step 1 of 3 in 0.1 sec.
PINT| Total energy = -4.867988956989692E-004
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
cp2k.popt 000000000918A621 Unknown Unknown Unknown
cp2k.popt 000000000918875B Unknown Unknown Unknown
cp2k.popt 00000000091420A4 Unknown Unknown Unknown
cp2k.popt 0000000009141EB6 Unknown Unknown Unknown
cp2k.popt 00000000090E06D9 Unknown Unknown Unknown
cp2k.popt 00000000090E8526 Unknown Unknown Unknown
libpthread-2.17.s 00007FE2C14B15E0 Unknown Unknown Unknown
cp2k.popt 00000000004EE7AC Unknown Unknown Unknown
cp2k.popt 00000000004DED5B Unknown Unknown Unknown
cp2k.popt 00000000004D51D8 Unknown Unknown Unknown
cp2k.popt 0000000000530395 Unknown Unknown Unknown
cp2k.popt 000000000052BFE2 Unknown Unknown Unknown
cp2k.popt 000000000041323D Unknown Unknown Unknown
cp2k.popt 0000000000409F77 Unknown Unknown Unknown
cp2k.popt 0000000000408C1E Unknown Unknown Unknown
libc-2.17.so 00007FE2BF62AC05 __libc_start_main Unknown Unknown
cp2k.popt 0000000000408B29 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
cp2k.popt 000000000918A621 Unknown Unknown Unknown
cp2k.popt 000000000918875B Unknown Unknown Unknown
cp2k.popt 00000000091420A4 Unknown Unknown Unknown
cp2k.popt 0000000009141EB6 Unknown Unknown Unknown
cp2k.popt 00000000090E06D9 Unknown Unknown Unknown
cp2k.popt 00000000090E8526 Unknown Unknown Unknown
libpthread-2.17.s 00007FA7D75D65E0 Unknown Unknown Unknown
cp2k.popt 00000000004EE7AC Unknown Unknown Unknown
cp2k.popt 00000000004DED5B Unknown Unknown Unknown
cp2k.popt 00000000004D51D8 Unknown Unknown Unknown
cp2k.popt 0000000000530395 Unknown Unknown Unknown
cp2k.popt 000000000052BFE2 Unknown Unknown Unknown
cp2k.popt 000000000041323D Unknown Unknown Unknown
cp2k.popt 0000000000409F77 Unknown Unknown Unknown
cp2k.popt 0000000000408C1E Unknown Unknown Unknown
libc-2.17.so 00007FA7D574FC05 __libc_start_main Unknown Unknown
cp2k.popt 0000000000408B29 Unknown Unknown Unknown
EXIT CODE: 174 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mp2-grad/H2O_grad_mme.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.082601806801524 new = -40.386043361441438
relative error : 5.77017197e-01 > numerical tolerance = 7e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mp2-grad/H2O_grad_gpw.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.082584774463687 new = -40.386198175756817
relative error : 5.77019241e-01 > numerical tolerance = 7e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mp2-grad/H2_H2_no_freeHFX.inp.out :
ENERGY| Total FORCE_EVAL : ref = -2.307711033963856 new = -5.119672866337865
relative error : 5.49246389e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mp2-grad/O2_dyn.inp.out :
ENERGY| Total FORCE_EVAL : ref = -31.653804574525605 new = -67.674709982157722
relative error : 5.32265383e-01 > numerical tolerance = 2e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mp2-grad/O2_dyn_mme.inp.out :
SUM OF ATOMIC FORCES : ref = 0.62545274 new = 0.45722394
relative error : 3.67935240e-01 > numerical tolerance = 1e-8
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mp2-grad/CH3_dyn_screen.inp.out :
ENERGY| Total FORCE_EVAL : ref = -6.789981113689812 new = -17.151200522421124
relative error : 6.04110447e-01 > numerical tolerance = 2e-06
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mp2-grad/MOM_MP2_geoopt.inp.out :
ENERGY| Total FORCE_EVAL : ref = -16.795821388034661 new = -26.816818296649512
relative error : 3.73683291e-01 > numerical tolerance = 2e-06
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mp2-grad/H2O_MD_mme.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.056807611430269 new = -37.813865299348791
relative error : 5.48927160e-01 > numerical tolerance = 1e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kp-2/Ar_1.inp.out
Number of electrons: 16
Number of occupied orbitals: 8
Number of molecular orbitals: 26
Number of orbital functions: 26
Number of independent orbital functions: 26
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.50E+00 0.0 4.12986197 -73.9306359358 -7.39E+01
2 P_Mix/Diag. 0.50E+00 0.0 2.06043599 -79.2832524899 -5.35E+00
3 P_Mix/Diag. 0.50E+00 0.0 1.39287209 -81.2376290942 -1.95E+00
4 P_Mix/Diag. 0.50E+00 0.0 1.03445772 -82.0916175697 -8.54E-01
5 P_Mix/Diag. 0.50E+00 0.0 0.66686762 -82.5387259800 -4.47E-01
6 P_Mix/Diag. 0.50E+00 0.0 0.38426795 -82.7849686113 -2.46E-01
7 P_Mix/Diag. 0.50E+00 0.0 0.22530621 -82.9268475334 -1.42E-01
8 P_Mix/Diag. 0.50E+00 0.0 0.13585803 -83.0008733513 -7.40E-02
9 P_Mix/Diag. 0.50E+00 0.0 0.08047444 -83.0375783952 -3.67E-02
10 P_Mix/Diag. 0.50E+00 0.0 0.04703000 -83.0556212324 -1.80E-02
11 P_Mix/Diag. 0.50E+00 0.0 0.02726779 -83.0643730988 -8.75E-03
12 P_Mix/Diag. 0.50E+00 0.0 0.01569241 -83.0685760095 -4.20E-03
13 P_Mix/Diag. 0.50E+00 0.0 0.00897978 -83.0705796540 -2.00E-03
14 P_Mix/Diag. 0.50E+00 0.0 0.00510695 -83.0715301219 -9.50E-04
15 P_Mix/Diag. 0.50E+00 0.0 0.00289404 -83.0719705637 -4.40E-04
16 P_Mix/Diag. 0.50E+00 0.0 0.00163412 -83.0721734604 -2.03E-04
17 P_Mix/Diag. 0.50E+00 0.0 0.00091988 -83.0722653705 -9.19E-05
18 P_Mix/Diag. 0.50E+00 0.0 0.00051645 -83.0723060779 -4.07E-05
19 P_Mix/Diag. 0.50E+00 0.0 0.00028929 -83.0723235447 -1.75E-05
20 P_Mix/Diag. 0.50E+00 0.0 0.00016172 -83.0723306910 -7.15E-06
21 P_Mix/Diag. 0.50E+00 0.0 0.00009025 -83.0723333918 -2.70E-06
22 P_Mix/Diag. 0.50E+00 0.0 0.00005028 -83.0723342631 -8.71E-07
23 P_Mix/Diag. 0.50E+00 0.0 0.00002798 -83.0723344355 -1.72E-07
24 P_Mix/Diag. 0.50E+00 0.0 0.00001555 -83.0723343771 5.84E-08
25 P_Mix/Diag. 0.50E+00 0.0 0.00000863 -83.0723342686 1.09E-07
26 P_Mix/Diag. 0.50E+00 0.0 0.00000479 -83.0723341707 9.79E-08
27 P_Mix/Diag. 0.50E+00 0.0 0.00000265 -83.0723340978 7.29E-08
28 P_Mix/Diag. 0.50E+00 0.0 0.00000147 -83.0723340482 4.96E-08
29 P_Mix/Diag. 0.50E+00 0.0 0.00000081 -83.0723340161 3.20E-08
*** SCF run converged in 29 steps ***
Electronic density on regular grids: 0.3706942855 16.3706942855
Core density on regular grids: 16.0000000000 -0.0000000000
Total charge density on r-space grids: 16.3706942855
Total charge density g-space grids: -14.8016640311
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -90.27033336764100
Core Hamiltonian energy: 7.67979518179301
Hartree energy: 2.15242942713263
Exchange-correlation energy: -2.63422525742220
Total energy: -83.07233401613756
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -83.072333976929258
Number of electrons: 16
Number of occupied orbitals: 8
Number of molecular orbitals: 26
Number of orbital functions: 26
Number of independent orbital functions: 26
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kp-2/Ar_2.inp.out :
Total energy: : ref = -1055.791708472367 new = -1147.84560381086203
relative error : 8.01971058e-02 > numerical tolerance = 1.0E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kp-2/Ar_3.inp.out :
Total energy: : ref = -1055.378714175592 new = -1147.56411713744774
relative error : 8.03313746e-02 > numerical tolerance = 1.0E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kp-2/Al_1_4.inp.out :
Total energy: : ref = -8.279315962263460 new = -18.71075933717295
relative error : 5.57510424e-01 > numerical tolerance = 4.0E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kp-2/cc1.inp.out :
Total energy: : ref = -45.64761443491936 new = 546838.76342207053676
relative error : 1.00008348e+00 > numerical tolerance = 1.0E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kp-2/cc2.inp.out :
Total energy: : ref = -46.03625622763538 new = 1184989.85052826185711
relative error : 1.00003885e+00 > numerical tolerance = 1.0E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kp-2/C_bs.inp.out :
Total energy: : ref = -11.26359817577100 new = *************************
relative error : > numerical tolerance = 1.0E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kp-2/C_band1.inp.out :
Total energy: : ref = -45.08915810854636 new = 289.22569293160058
relative error : 1.15589610e+00 > numerical tolerance = 1.0E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kp-2/C_band2.inp.out :
Total energy: : ref = -45.08915810854636 new = 289.22569293160058
relative error : 1.15589610e+00 > numerical tolerance = 1.0E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kp-2/C_band3.inp.out :
Total energy: : ref = -45.08903830930108 new = *************************
relative error : > numerical tolerance = 1.0E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-2/H2O_ref.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.202700812326320 new = -21.313953592605728
relative error : 1.92890200e-01 > numerical tolerance = 9e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-2/H2O_pao_exp.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.202700812326320 new = -21.308501724849144
relative error : 1.92683698e-01 > numerical tolerance = 1e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-2/H2O_pao_fock.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.202700812326320 new = -21.314375673864419
relative error : 1.92906183e-01 > numerical tolerance = 1e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-2/H2O_pao_rotinv.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.202700812326320 new = -21.164897156131026
relative error : 1.87206029e-01 > numerical tolerance = 1e-06
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-2/H2O_pao_eq_prim.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.202700812326320 new = -21.313958060990480
relative error : 1.92890370e-01 > numerical tolerance = 3e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-2/H2O_pao_gth.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.202700812326320 new = -21.307183238074572
relative error : 1.92633741e-01 > numerical tolerance = 9e-05
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-2/H2O_pao_exp_cluster.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.202700812326320 new = -21.308579403411201
relative error : 1.92686641e-01 > numerical tolerance = 1e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-2/H2O_pao_exp_cluster_sp.inp.out
PAO|CG| beta: 4.857973336943419E-004
PAO| norm of gradient: 2.456059151028154E-003
PAO| energy improvement: 5.960464477539062E-007
PAO| step 44 -1.156814694 0.307E-03 0.124E-09 0.167
PAO|LS| adapt: T F F
PAO|LS| adapt: scan_steps: 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
PAO|LS| adapt: energies: -1.15681469440460 0.000000000000000E+000
0.000000000000000E+000
PAO| ======================= Iteration: 45 =============================
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.262E+01 0.475E-01
Est. condition number : 0.552E+02
NS sqrt iter 1 1.00000000 0.697E+00 0.002 0.670
NS sqrt iter 2 1.00000000 0.443E+00 0.002 0.691
NS sqrt iter 3 1.00000000 0.228E+00 0.002 0.695
NS sqrt iter 4 1.00000000 0.691E-01 0.002 0.705
NS sqrt iter 5 1.00000000 0.252E-02 0.002 0.706
NS sqrt iter 6 1.00000000 0.294E-06 0.002 0.521
Final NS sqrt iter 6 1.00000000 0.199E-06
Est. extremal eigenvalues -0.58054 5.14100 converged: T
TRS4 it 1 1.00000000 0.288E+00 0.001 0.288 0.100E-07
TRS4 it 2 1.00000000 0.417E+00 0.001 0.288 0.100E-07
TRS4 it 3 1.00000000 0.398E+00 0.001 0.576 0.100E-07
TRS4 it 4 1.00000000 0.274E+00 0.001 0.576 0.100E-07
TRS4 it 5 1.00000000 0.190E+00 0.001 0.576 0.100E-07
TRS4 it 6 1.00000000 0.110E+00 0.001 0.576 0.100E-07
TRS4 it 7 1.00000000 0.416E-01 0.001 0.576 0.100E-07
TRS4 it 8 1.00000000 0.666E-02 0.001 0.576 0.100E-07
TRS4 it 9 1.00000000 0.177E-03 0.001 0.576 0.100E-07
TRS4 it 10 1.00000000 0.745E-07 0.001 0.576 0.100E-07
TRS4 it 11 1.00000000 0.671E-07 0.001 0.576 0.100E-07
Final TRS4 iteration 11 1.00000000 0.671E-07
Chemical potential (mu): 0.32248
PAO| energy: -1.15681481361389 penalty: 0.000000000000000E+000
PAO|LS| adapt: T T F
PAO|LS| adapt: scan_steps: 0.000000000000000E+000 1.242174068876465E-010
0.000000000000000E+000
PAO|LS| adapt: energies: -1.15681469440460 -1.15681481361389
0.000000000000000E+000
PAO| ======================= Iteration: 46 =============================
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.262E+01 0.475E-01
Est. condition number : 0.552E+02
NS sqrt iter 1 1.00000000 0.697E+00 0.002 0.687
NS sqrt iter 2 1.00000000 0.443E+00 0.002 0.692
NS sqrt iter 3 1.00000000 0.228E+00 0.002 0.705
NS sqrt iter 4 1.00000000 0.691E-01 0.002 0.706
NS sqrt iter 5 1.00000000 0.252E-02 0.002 0.704
NS sqrt iter 6 1.00000000 0.323E-06 0.002 0.523
Final NS sqrt iter 6 1.00000000 0.147E-06
Est. extremal eigenvalues -0.58054 5.14100 converged: T
TRS4 it 1 1.00000000 0.288E+00 0.000 0.288 0.100E-07
TRS4 it 2 1.00000000 0.417E+00 0.001 0.288 0.100E-07
TRS4 it 3 1.00000000 0.398E+00 0.001 0.576 0.100E-07
TRS4 it 4 1.00000000 0.274E+00 0.001 0.576 0.100E-07
TRS4 it 5 1.00000000 0.190E+00 0.001 0.576 0.100E-07
TRS4 it 6 1.00000000 0.110E+00 0.001 0.576 0.100E-07
TRS4 it 7 1.00000000 0.416E-01 0.001 0.576 0.100E-07
TRS4 it 8 1.00000000 0.666E-02 0.001 0.576 0.100E-07
TRS4 it 9 1.00000000 0.177E-03 0.001 0.576 0.100E-07
TRS4 it 10 1.00000000 0.175E-06 0.000 0.288 0.100E-07
TRS4 it 11 1.00000000 0.227E-06 0.001 0.576 0.100E-07
TRS4 it 12 1.00000000 0.104E-06 0.001 0.576 0.100E-07
Final TRS4 iteration 12 1.00000000 0.104E-06
Chemical potential (mu): 0.30983
PAO| energy: -1.15681350231171 penalty: 0.000000000000000E+000
PAO|LS| adapt: T T T
PAO|LS| adapt: scan_steps: 0.000000000000000E+000 1.242174068876465E-010
2.484348137752930E-010
PAO|LS| adapt: energies: -1.15681469440460 -1.15681481361389
-1.15681350231171
PAO|LS| adapt: suggested step_size: 7.246015401779379E-011
PAO|LS| adapt: predicted energy -1.15681493779023
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ PAO gradient is wrong. *
* | *
* O/| *
* /| | *
* / \ pao_main.F:296 *
*******************************************************************************
===== Routine Calling Stack =====
4 pao_update
3 ls_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-2/H2O_pao_exp_sp.inp.out
PAO|CG| resetting because beta < 0
PAO|CG| beta: 0.000000000000000E+000
PAO| norm of gradient: 2.163487621220732E-003
PAO| energy improvement: -9.536743164062500E-007
PAO| step 30 -1.156813622 0.270E-03 0.740E-07 0.092
PAO|LS| adapt: T F F
PAO|LS| adapt: scan_steps: 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
PAO|LS| adapt: energies: -1.15681362152100 0.000000000000000E+000
0.000000000000000E+000
PAO| ======================= Iteration: 31 =============================
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.262E+01 0.475E-01
Est. condition number : 0.552E+02
NS sqrt iter 1 1.00000000 0.697E+00 0.002 0.429
NS sqrt iter 2 1.00000000 0.443E+00 0.002 0.660
NS sqrt iter 3 1.00000000 0.228E+00 0.002 0.661
NS sqrt iter 4 1.00000000 0.691E-01 0.002 0.666
NS sqrt iter 5 1.00000000 0.252E-02 0.002 0.666
NS sqrt iter 6 1.00000000 0.223E-06 0.002 0.500
Final NS sqrt iter 6 1.00000000 0.141E-06
Est. extremal eigenvalues -0.58054 5.14100 converged: T
TRS4 it 1 1.00000000 0.288E+00 0.001 0.192 0.100E-07
TRS4 it 2 1.00000000 0.417E+00 0.001 0.192 0.100E-07
TRS4 it 3 1.00000000 0.398E+00 0.001 0.384 0.100E-07
TRS4 it 4 1.00000000 0.274E+00 0.001 0.384 0.100E-07
TRS4 it 5 1.00000000 0.190E+00 0.001 0.384 0.100E-07
TRS4 it 6 1.00000000 0.110E+00 0.001 0.384 0.100E-07
TRS4 it 7 1.00000000 0.416E-01 0.001 0.384 0.100E-07
TRS4 it 8 1.00000000 0.666E-02 0.001 0.384 0.100E-07
TRS4 it 9 1.00000000 0.177E-03 0.001 0.384 0.100E-07
TRS4 it 10 1.00000000 0.119E-06 0.001 0.384 0.100E-07
TRS4 it 11 1.00000000 0.894E-07 0.001 0.384 0.100E-07
Final TRS4 iteration 11 1.00000000 0.894E-07
Chemical potential (mu): 0.35294
PAO| energy: -1.15681362152100 penalty: 0.000000000000000E+000
PAO|LS| adapt: T F T
PAO|LS| adapt: scan_steps: 0.000000000000000E+000 0.000000000000000E+000
7.404730870173528E-008
PAO|LS| adapt: energies: -1.15681362152100 0.000000000000000E+000
-1.15681362152100
PAO| ======================= Iteration: 32 =============================
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.262E+01 0.475E-01
Est. condition number : 0.552E+02
NS sqrt iter 1 1.00000000 0.697E+00 0.002 0.432
NS sqrt iter 2 1.00000000 0.443E+00 0.002 0.662
NS sqrt iter 3 1.00000000 0.228E+00 0.002 0.666
NS sqrt iter 4 1.00000000 0.691E-01 0.002 0.666
NS sqrt iter 5 1.00000000 0.252E-02 0.002 0.664
NS sqrt iter 6 1.00000000 0.179E-06 0.002 0.502
Final NS sqrt iter 6 1.00000000 0.143E-06
Est. extremal eigenvalues -0.58054 5.14100 converged: T
TRS4 it 1 1.00000000 0.288E+00 0.001 0.192 0.100E-07
TRS4 it 2 1.00000000 0.417E+00 0.001 0.192 0.100E-07
TRS4 it 3 1.00000000 0.398E+00 0.001 0.384 0.100E-07
TRS4 it 4 1.00000000 0.274E+00 0.001 0.384 0.100E-07
TRS4 it 5 1.00000000 0.190E+00 0.001 0.384 0.100E-07
TRS4 it 6 1.00000000 0.110E+00 0.001 0.384 0.100E-07
TRS4 it 7 1.00000000 0.416E-01 0.001 0.384 0.100E-07
TRS4 it 8 1.00000000 0.666E-02 0.001 0.384 0.100E-07
TRS4 it 9 1.00000000 0.177E-03 0.001 0.384 0.100E-07
TRS4 it 10 1.00000000 0.179E-06 0.001 0.384 0.100E-07
TRS4 it 11 1.00000000 0.149E-06 0.001 0.384 0.100E-07
Final TRS4 iteration 11 1.00000000 0.149E-06
Chemical potential (mu): 0.33583
PAO| energy: -1.15681362152100 penalty: 0.000000000000000E+000
PAO|LS| adapt: T T T
PAO|LS| adapt: scan_steps: 0.000000000000000E+000 3.702365435086764E-008
7.404730870173528E-008
PAO|LS| adapt: energies: -1.15681362152100 -1.15681362152100
-1.15681362152100
PAO|LS| adapt: suggested step_size: 0.000000000000000E+000
PAO|LS| adapt: predicted energy -1.15681362152100
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ PAO gradient is wrong. *
* | *
* O/| *
* /| | *
* / \ pao_main.F:296 *
*******************************************************************************
===== Routine Calling Stack =====
4 pao_update
3 ls_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-2/H2O_pao_exp_cluster_MD.inp.out
PAO|LS| adapt: scan_steps: 0.000000000000000E+000 0.000000000000000E+000
4.011452573012787E-010
PAO|LS| adapt: energies: -6.473466699902277E+098 0.000000000000000E+000
-2.778413981767310E+098
PAO| ======================= Iteration: 36 =============================
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.170E+01 0.284E-01
Est. condition number : 0.600E+02
NS sqrt iter 1 1.00000000 0.532E+00 0.002 0.698
NS sqrt iter 2 1.00000000 0.320E+00 0.002 0.716
NS sqrt iter 3 1.00000000 0.205E+00 0.002 0.710
NS sqrt iter 4 1.00000000 0.787E-01 0.002 0.712
NS sqrt iter 5 1.00000000 0.385E-02 0.002 0.716
NS sqrt iter 6 1.00000000 0.429E-06 0.002 0.527
Final NS sqrt iter 6 1.00000000 0.478E-12
Est. extremal eigenvalues ************************ converged: T
TRS4 it 1 1.00000000 0.443E+00 0.001 0.576 0.100E-07
TRS4 it 2 1.00000000 0.382E+00 0.001 0.576 0.100E-07
TRS4 it 3 1.00000000 0.339E+00 0.001 0.576 0.100E-07
TRS4 it 4 1.00000000 0.279E+00 0.001 0.576 0.100E-07
TRS4 it 5 1.00000000 0.211E+00 0.001 0.576 0.100E-07
TRS4 it 6 1.00000000 0.150E+00 0.001 0.576 0.100E-07
TRS4 it 7 1.00000000 0.103E+00 0.001 0.576 0.100E-07
TRS4 it 8 1.00000000 0.598E-01 0.001 0.576 0.100E-07
TRS4 it 9 1.00000000 0.206E-01 0.001 0.576 0.100E-07
TRS4 it 10 1.00000000 0.237E-02 0.001 0.576 0.100E-07
TRS4 it 11 1.00000000 0.277E-04 0.001 0.576 0.100E-07
TRS4 it 12 1.00000000 0.349E-08 0.001 0.576 0.100E-07
Final TRS4 iteration 12 1.00000000 0.349E-08
Chemical potential (mu): ************
PAO| energy: -2.653507533700977E+098 penalty: 0.000000000000000E+000
PAO|LS| Need extra step
PAO|LS| adapt: T F T
PAO|LS| adapt: scan_steps: 0.000000000000000E+000 0.000000000000000E+000
2.005726286506393E-010
PAO|LS| adapt: energies: -6.473466699902277E+098 0.000000000000000E+000
-2.653507533700977E+098
PAO| ======================= Iteration: 37 =============================
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.191E+01 0.151E+00
Est. condition number : 0.127E+02
NS sqrt iter 1 1.00000000 0.550E+00 0.002 0.704
NS sqrt iter 2 1.00000000 0.228E+00 0.002 0.713
NS sqrt iter 3 1.00000000 0.499E-01 0.002 0.701
NS sqrt iter 4 1.00000000 0.943E-03 0.002 0.713
NS sqrt iter 5 1.00000000 0.629E-08 0.002 0.538
Final NS sqrt iter 5 1.00000000 0.377E-15
Est. extremal eigenvalues ************************ converged: F
TRS4 it 1 1.00000000 0.954E-01 0.000 0.288 0.100E-07
TRS4 it 2 1.00000000 0.259E+00 0.000 0.288 0.100E-07
TRS4 it 3 1.00000000 0.503E+00 0.000 0.288 0.100E-07
TRS4 it 4 1.00000000 0.556E+00 0.000 0.288 0.100E-07
TRS4 it 5 1.00000000 0.260E+00 0.000 0.288 0.100E-07
TRS4 it 6 1.00000000 0.440E+00 0.001 0.576 0.100E-07
TRS4 it 7 1.00000000 0.240E+00 0.001 0.576 0.100E-07
TRS4 it 8 1.00000000 0.185E+00 0.001 0.576 0.100E-07
TRS4 it 9 1.00000000 0.126E+00 0.001 0.576 0.100E-07
TRS4 it 10 1.00000000 0.940E-01 0.001 0.576 0.100E-07
TRS4 it 11 1.00000000 0.474E-01 0.001 0.576 0.100E-07
TRS4 it 12 1.00000000 0.105E-01 0.001 0.576 0.100E-07
TRS4 it 13 1.00000000 0.513E-03 0.001 0.576 0.100E-07
TRS4 it 14 1.00000000 0.121E-05 0.001 0.576 0.100E-07
TRS4 it 15 1.00000000 0.659E-11 0.001 0.576 0.100E-07
Final TRS4 iteration 15 1.00000000 0.659E-11
Chemical potential (mu): ************
PAO| energy: -4.813249423846076E+098 penalty: 0.000000000000000E+000
PAO|LS| Need extra step
PAO|LS| adapt: T F T
PAO|LS| adapt: scan_steps: 0.000000000000000E+000 0.000000000000000E+000
1.002863143253197E-010
PAO|LS| adapt: energies: -6.473466699902277E+098 0.000000000000000E+000
-4.813249423846076E+098
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ PAO gradient is wrong. *
* | *
* O/| *
* /| | *
* / \ pao_main.F:296 *
*******************************************************************************
===== Routine Calling Stack =====
6 pao_update
5 ls_scf
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-2/H2O_pao_exp_hybrid.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.202700812326320 new = -21.314617949904189
relative error : 1.92915357e-01 > numerical tolerance = 1e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-2/H2O_pao_fock_hybrid.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.202700812326320 new = -21.313945393504142
relative error : 1.92889890e-01 > numerical tolerance = 1e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-2/H2O_pao_rotinv_hybrid.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.202700812326320 new = -20.754747552133569
relative error : 1.71143818e-01 > numerical tolerance = 1e-06
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-2/H2O_pao_gth_hybrid.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.202700812326320 new = -21.292928549632958
relative error : 1.92093245e-01 > numerical tolerance = 9e-05
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-2/H2O_ref2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.202822380853704 new = -21.146881863067954
relative error : 1.86507851e-01 > numerical tolerance = 9e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-2/H2O_pao_rotinv_restart.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.202822380853704 new = -21.008405922177445
relative error : 1.81145754e-01 > numerical tolerance = 1e-06
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-2/H2O_pao_mixing.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.204698253588596 new = -45.246111552434911
relative error : 6.19752998e-01 > numerical tolerance = 1e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-2/H2O_pao_minimal.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.140031230468164 new = -18.331100373343503
relative error : 6.49753216e-02 > numerical tolerance = 1e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-tddfpt-2/ch2o_pbe_rks_s_tddfpt.inp.out :
TDDFPT|[[:space:]]*1 : ref = 3.83726 new = -104.46110
relative error : 1.03673387e+00 > numerical tolerance = 1.0E-03
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-tddfpt-2/ch2o_pbe_rks_t_tddfpt.inp.out :
TDDFPT|[[:space:]]*1 : ref = 3.16431 new = -107.47738
relative error : 1.02944164e+00 > numerical tolerance = 1.0E-03
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt.inp.out :
TDDFPT|[[:space:]]*1 : ref = 3.90624 new = 1.00826
relative error : 2.87423879e+00 > numerical tolerance = 1.0E-03
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-tddfpt-2/ch2o_pbe0_rks_t_tddfpt.inp.out :
TDDFPT|[[:space:]]*1 : ref = 3.15772 new = 1.00766
relative error : 2.13371574e+00 > numerical tolerance = 1.0E-03
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt_admm.inp.out :
TDDFPT|[[:space:]]*1 : ref = 3.86575 new = 1.52892
relative error : 1.52841875e+00 > numerical tolerance = 1.0E-03
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt_admm2.inp.out :
TDDFPT|[[:space:]]*1 : ref = 3.86575 new = -302.01442
relative error : 1.01279989e+00 > numerical tolerance = 1.0E-03
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-tddfpt-2/no_pbe_uks_d_tddfpt.inp.out :
TDDFPT|[[:space:]]*1 : ref = 0.12284 new = ***********
relative error : > numerical tolerance = 1.0E-02
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-p-efield/H2O-field-gopt.inp.out :
Total energy: : ref = -16.82100458173946 new = -70.94015386529547
relative error : 7.62884577e-01 > numerical tolerance = 3e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-p-efield/H2O-field-gopt-lsd.inp.out :
Total energy: : ref = -16.84348525871141 new = -57.99060981635044
relative error : 7.09548058e-01 > numerical tolerance = 4e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-p-efield/H2O-field.inp.out :
Total energy: : ref = -15.903202290223209 new = -56.18467594235010
relative error : 7.16947690e-01 > numerical tolerance = 4e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-p-efield/H2O-field-lsd.inp.out :
Total energy: : ref = -15.92915010160095 new = -69.08447181261867
relative error : 7.69425029e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-p-efield/HF-field.inp.out :
Total energy: : ref = -24.70767796237102 new = -64.22305282916113
relative error : 6.15283346e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-p-efield/HF-field-gopt.inp.out :
Total energy: : ref = -24.70292863028889 new = -64.24135692556017
relative error : 6.15466892e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-p-efield/HF-field-debug.inp.out
[Y]=[ 0.00000000 28.81922563 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 28.81922563 ] [k]
Dipole moment [Debye]
X= 0.05146147 Y= 0.01545777 Z= 0.09136612 Total= 0.10599525
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -64.223052736090793
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Number of orbital functions: 18
Number of independent orbital functions: 18
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.0 0.00003792 -64.2230541702 -6.42E+01
2 OT DIIS 0.15E+00 0.1 0.00002499 -64.2230537774 3.93E-07
3 OT DIIS 0.15E+00 0.1 0.00000879 -64.2230531454 6.32E-07
4 OT DIIS 0.15E+00 0.1 0.00000288 -64.2230529957 1.50E-07
5 OT DIIS 0.15E+00 0.1 0.00000048 -64.2230529209 7.48E-08
6 OT DIIS 0.15E+00 0.1 0.00000010 -64.2230529184 2.55E-09
7 OT DIIS 0.15E+00 0.1 0.00000002 -64.2230529204 -2.08E-09
8 OT DIIS 0.15E+00 0.1 4.1892E-09 -64.2230529218 -1.31E-09
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -8.0000000037 -0.0000000037
Core density on regular grids: 8.0000000001 0.0000000001
Total charge density on r-space grids: -0.0000000036
Total charge density g-space grids: 1.1465647605
Overlap energy of the core charge distribution: 0.00000000513896
Self energy of the core charge distribution: -66.05055882282444
Core Hamiltonian energy: 4.45195927309798
Hartree energy: 0.02228978121346
Exchange-correlation energy: -2.64635602580640
Total energy: -64.22305292175416
outer SCF iter = 1 RMS gradient = 0.42E-08 energy = -64.2230529218
outer SCF loop converged in 1 iterations or 8 steps
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 28.81922563 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 28.81922563 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 28.81922563 ] [k]
Dipole moment [Debye]
X= 0.05147298 Y= 0.01545584 Z= 0.09131407 Total= 0.10595570
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -64.223052921957319
DEBUG| Atom E(z + 0.0001) E(z - 0.0001) f(numerical) f(analytical)
DEBUG| 1 -64.22305274 -64.22305292 -0.00092933 -0.13684332
DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%]
DEBUG| 1 x 0.03911948 -0.24525237 -0.28437185 -115.95
DEBUG| 1 y 0.00660419 0.10589576 0.09929157 -93.76
DEBUG| 1 z -0.00092933 -0.13684332 -0.13591399 -99.32
*******************************************************************************
* ___ *
* / \ *
* [ABORT] A mismatch between analytical and numerical forces has been *
* \___/ detected. Check the implementation of the analytical force *
* | calculation *
* O/| *
* /| | *
* / \ cp2k_debug.F:293 *
*******************************************************************************
===== Routine Calling Stack =====
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-p-efield/HF-dfilter-debug.inp.out
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.0 0.00026523 -58.8840540752 -5.89E+01
2 OT DIIS 0.15E+00 0.0 0.00021628 -58.8833615397 6.93E-04
3 OT DIIS 0.15E+00 0.0 0.00010593 -58.8841324724 -7.71E-04
4 OT DIIS 0.15E+00 0.0 0.00005990 -58.8843903022 -2.58E-04
5 OT DIIS 0.15E+00 0.0 0.00004794 -58.8847031692 -3.13E-04
6 OT DIIS 0.15E+00 0.0 0.00003908 -58.8849932251 -2.90E-04
7 OT DIIS 0.15E+00 0.0 0.00003289 -58.8854000501 -4.07E-04
8 OT DIIS 0.15E+00 0.0 0.00002917 -58.8859747093 -5.75E-04
9 OT DIIS 0.15E+00 0.0 0.00002816 -58.8863277973 -3.53E-04
10 OT DIIS 0.15E+00 0.0 0.00002621 -58.8866587294 -3.31E-04
11 OT DIIS 0.15E+00 0.0 0.00002486 -58.8873355090 -6.77E-04
12 OT SD 0.15E+00 0.0 0.00002488 -58.8881098852 -7.74E-04
13 OT SD 0.15E+00 0.0 0.00002433 -58.8882213557 -1.11E-04
14 OT DIIS 0.15E+00 0.0 0.00002303 -58.8882809529 -5.96E-05
15 OT DIIS 0.15E+00 0.0 0.00001930 -58.8892128407 -9.32E-04
16 OT DIIS 0.15E+00 0.0 0.00001836 -58.8898491940 -6.36E-04
17 OT DIIS 0.15E+00 0.0 0.00001471 -58.8905977945 -7.49E-04
18 OT DIIS 0.15E+00 0.0 0.00001153 -58.8911080721 -5.10E-04
19 OT DIIS 0.15E+00 0.0 0.00000912 -58.8913020194 -1.94E-04
20 OT DIIS 0.15E+00 0.0 0.00000880 -58.8914059204 -1.04E-04
21 OT DIIS 0.15E+00 0.0 0.00000631 -58.8911992330 2.07E-04
22 OT DIIS 0.15E+00 0.0 0.00000551 -58.8911278436 7.14E-05
23 OT DIIS 0.15E+00 0.0 0.00000452 -58.8910167171 1.11E-04
24 OT DIIS 0.15E+00 0.0 0.00000387 -58.8910206790 -3.96E-06
25 OT DIIS 0.15E+00 0.0 0.00000323 -58.8909508229 6.99E-05
26 OT DIIS 0.15E+00 0.0 0.00000231 -58.8909350012 1.58E-05
27 OT DIIS 0.15E+00 0.0 0.00000189 -58.8909218067 1.32E-05
28 OT DIIS 0.15E+00 0.0 0.00000160 -58.8909124196 9.39E-06
29 OT DIIS 0.15E+00 0.0 0.00000133 -58.8909108373 1.58E-06
30 OT DIIS 0.15E+00 0.0 0.00000109 -58.8908975158 1.33E-05
31 OT DIIS 0.15E+00 0.0 0.00000091 -58.8908961921 1.32E-06
*** SCF run converged in 31 steps ***
Electronic density on regular grids: -4.7555749772 3.2444250228
Core density on regular grids: 8.0000000001 0.0000000001
Total charge density on r-space grids: 3.2444250229
Total charge density g-space grids: -7.2773808292
Overlap energy of the core charge distribution: 0.00000000513896
Self energy of the core charge distribution: -66.05055882282444
Core Hamiltonian energy: 14.84745295166101
Hartree energy: 7.33107218888531
Exchange-correlation energy: -15.05600252445924
Total energy: -58.89089619208126
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -58.8908961921
outer SCF loop converged in 1 iterations or 31 steps
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 28.81922563 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 28.81922563 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 28.81922563 ] [k]
Dipole moment [Debye]
X= 7.73001097 Y= 2.10569723 Z= -1.56158874 Total= 8.16244999
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -58.890888674597022
DEBUG| Atom E(z + 0.0001) E(z - 0.0001) f(numerical) f(analytical)
DEBUG| 1 -58.89103679 -58.89088867 0.74057667 -6.88250293
DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%]
DEBUG| 1 x -28.20627392 65.25145392 93.45772784 -143.23
DEBUG| 1 y -11.65566623 44.91924091 56.57490713 -125.95
DEBUG| 1 z 0.74057667 -6.88250293 -7.62307960 -110.76
*******************************************************************************
* ___ *
* / \ *
* [ABORT] A mismatch between analytical and numerical forces has been *
* \___/ detected. Check the implementation of the analytical force *
* | calculation *
* O/| *
* /| | *
* / \ cp2k_debug.F:293 *
*******************************************************************************
===== Routine Calling Stack =====
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-p-efield/HF-dfield-gopt.inp.out :
Total energy: : ref = -24.70417205608725 new = -64.24099988797595
relative error : 6.15445399e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-p-efield/HF-dfield.inp.out :
Total energy: : ref = -24.70404339826408 new = -64.22139826010473
relative error : 6.15330029e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-p-efield/HF-dfield-debug.inp.out
16 OT DIIS 0.15E+00 0.0 0.00001815 -58.7578715006 -3.90E-04
17 OT DIIS 0.15E+00 0.0 0.00001692 -58.7582543620 -3.83E-04
18 OT DIIS 0.15E+00 0.0 0.00001515 -58.7587719867 -5.18E-04
19 OT DIIS 0.15E+00 0.0 0.00001298 -58.7596409362 -8.69E-04
20 OT DIIS 0.15E+00 0.0 0.00001011 -58.7608969937 -1.26E-03
21 OT DIIS 0.15E+00 0.0 0.00000714 -58.7608171220 7.99E-05
22 OT DIIS 0.15E+00 0.0 0.00000697 -58.7612434040 -4.26E-04
23 OT DIIS 0.15E+00 0.0 0.00000583 -58.7609922744 2.51E-04
24 OT DIIS 0.15E+00 0.0 0.00000334 -58.7611406274 -1.48E-04
25 OT DIIS 0.15E+00 0.0 0.00000386 -58.7609798276 1.61E-04
26 OT DIIS 0.15E+00 0.0 0.00000175 -58.7610567339 -7.69E-05
27 OT DIIS 0.15E+00 0.0 0.00000128 -58.7609877207 6.90E-05
28 OT DIIS 0.15E+00 0.0 0.00000089 -58.7609529569 3.48E-05
29 OT DIIS 0.15E+00 0.0 0.00000062 -58.7609290046 2.40E-05
30 OT DIIS 0.15E+00 0.0 0.00000035 -58.7608940667 3.49E-05
31 OT DIIS 0.15E+00 0.0 0.00000027 -58.7608825941 1.15E-05
32 OT DIIS 0.15E+00 0.0 0.00000024 -58.7608786857 3.91E-06
33 OT DIIS 0.15E+00 0.0 0.00000020 -58.7608725396 6.15E-06
34 OT DIIS 0.15E+00 0.0 0.00000016 -58.7608690169 3.52E-06
35 OT DIIS 0.15E+00 0.0 0.00000013 -58.7608654667 3.55E-06
36 OT DIIS 0.15E+00 0.0 0.00000011 -58.7608642660 1.20E-06
37 OT DIIS 0.15E+00 0.0 0.00000011 -58.7608623466 1.92E-06
38 OT DIIS 0.15E+00 0.0 0.00000008 -58.7608613994 9.47E-07
39 OT DIIS 0.15E+00 0.0 0.00000007 -58.7608599357 1.46E-06
40 OT DIIS 0.15E+00 0.0 0.00000006 -58.7608586528 1.28E-06
41 OT DIIS 0.15E+00 0.0 0.00000006 -58.7608576317 1.02E-06
42 OT DIIS 0.15E+00 0.0 0.00000005 -58.7608569925 6.39E-07
43 OT DIIS 0.15E+00 0.0 0.00000005 -58.7608543895 2.60E-06
44 OT DIIS 0.15E+00 0.0 0.00000005 -58.7608528877 1.50E-06
45 OT DIIS 0.15E+00 0.0 0.00000004 -58.7608510198 1.87E-06
46 OT DIIS 0.15E+00 0.0 0.00000004 -58.7608484545 2.57E-06
47 OT DIIS 0.15E+00 0.0 0.00000003 -58.7608449135 3.54E-06
48 OT DIIS 0.15E+00 0.0 0.00000003 -58.7608422886 2.62E-06
49 OT DIIS 0.15E+00 0.0 0.00000003 -58.7608393340 2.95E-06
50 OT DIIS 0.15E+00 0.0 0.00000002 -58.7608373397 1.99E-06
51 OT DIIS 0.15E+00 0.0 0.00000002 -58.7608357061 1.63E-06
52 OT DIIS 0.15E+00 0.0 0.00000002 -58.7608350027 7.03E-07
53 OT DIIS 0.15E+00 0.0 0.00000001 -58.7608343112 6.92E-07
54 OT DIIS 0.15E+00 0.0 0.00000001 -58.7608335791 7.32E-07
55 OT DIIS 0.15E+00 0.0 0.00000001 -58.7608336392 -6.00E-08
56 OT DIIS 0.15E+00 0.0 9.8249E-09 -58.7608335834 5.58E-08
*** SCF run converged in 56 steps ***
Electronic density on regular grids: -4.6097504167 3.3902495833
Core density on regular grids: 8.0000000001 0.0000000001
Total charge density on r-space grids: 3.3902495834
Total charge density g-space grids: -7.2829917029
Overlap energy of the core charge distribution: 0.00000000513896
Self energy of the core charge distribution: -66.05055882282444
Core Hamiltonian energy: 14.64137400797361
Hartree energy: 7.30333325796728
Exchange-correlation energy: -14.69384416680515
Total energy: -58.76083358335990
outer SCF iter = 1 RMS gradient = 0.98E-08 energy = -58.7608335834
outer SCF loop converged in 1 iterations or 56 steps
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 28.81922563 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 28.81922563 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 28.81922563 ] [k]
Dipole moment [Debye]
X= 7.29690813 Y= 1.88479353 Z= -1.30811649 Total= 7.64908384
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -58.760833706515463
DEBUG| Atom E(z + 0.0001) E(z - 0.0001) f(numerical) f(analytical)
DEBUG| 1 -58.76112188 -58.76083371 1.44085545 -6.91324727
DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%]
DEBUG| 1 x -37.44733763 64.61062019 102.05795781 -157.96
DEBUG| 1 y -17.70218834 44.50740448 62.20959282 -139.77
DEBUG| 1 z 1.44085545 -6.91324727 -8.35410271 -120.84
*******************************************************************************
* ___ *
* / \ *
* [ABORT] A mismatch between analytical and numerical forces has been *
* \___/ detected. Check the implementation of the analytical force *
* | calculation *
* O/| *
* /| | *
* / \ cp2k_debug.F:293 *
*******************************************************************************
===== Routine Calling Stack =====
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-p-efield/HF-loc-field.inp.out :
Total energy: : ref = -24.70412191165735 new = -64.23130966530866
relative error : 6.15388164e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-p-efield/HF-loc-field-gopt.inp.out :
Total energy: : ref = -24.72100063320875 new = -64.25079441483248
relative error : 6.15242102e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-p-efield/HF-loc-field-debug.inp.out
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 28.81922563 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 28.81922563 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 28.81922563 ] [k]
Dipole moment [Debye]
X= 0.24634053 Y= 0.20902871 Z= 0.57902276 Total= 0.66305657
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -64.231308941459147
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Number of orbital functions: 18
Number of independent orbital functions: 18
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.0 0.00005230 -64.2313113827 -6.42E+01
2 OT DIIS 0.15E+00 0.0 0.00002350 -64.2313109293 4.53E-07
3 OT DIIS 0.15E+00 0.0 0.00000231 -64.2313104769 4.52E-07
4 OT DIIS 0.15E+00 0.0 0.00000006 -64.2313103908 8.61E-08
5 OT DIIS 0.15E+00 0.0 3.2863E-09 -64.2313103891 1.72E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -8.0000000038 -0.0000000038
Core density on regular grids: 8.0000000001 0.0000000001
Total charge density on r-space grids: -0.0000000037
Total charge density g-space grids: 1.1464720069
Overlap energy of the core charge distribution: 0.00000000513896
Self energy of the core charge distribution: -66.05055882282444
Core Hamiltonian energy: 4.45437857086688
Hartree energy: 0.02232246270002
Exchange-correlation energy: -2.64219571994275
Total energy: -64.23131038912226
outer SCF iter = 1 RMS gradient = 0.33E-08 energy = -64.2313103891
outer SCF loop converged in 1 iterations or 5 steps
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 8.00000000 Core= -8.00000000 Total= -0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 28.81922563 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 28.81922563 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 28.81922563 ] [k]
Dipole moment [Debye]
X= 0.24639006 Y= 0.20903111 Z= 0.57899753 Total= 0.66305369
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -64.231310388834430
DEBUG| Atom E(z + 0.0001) E(z - 0.0001) f(numerical) f(analytical)
DEBUG| 1 -64.23130894 -64.23131039 -0.00723688 -0.14170515
DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%]
DEBUG| 1 x 0.02979304 -0.25439003 -0.28418307 -111.71
DEBUG| 1 y 0.00412475 0.10340130 0.09927655 -96.01
DEBUG| 1 z -0.00723688 -0.14170515 -0.13446827 -94.89
*******************************************************************************
* ___ *
* / \ *
* [ABORT] A mismatch between analytical and numerical forces has been *
* \___/ detected. Check the implementation of the analytical force *
* | calculation *
* O/| *
* /| | *
* / \ cp2k_debug.F:293 *
*******************************************************************************
===== Routine Calling Stack =====
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mp2-stress/H2O_stress_an.inp.out
----------------------------------------
Properties from MP2 density
----------------------------------------
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -40.367732712035910
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 O 0.32031500 0.26261032 -0.00108465
2 2 H -0.00923740 -0.00679371 -0.00408462
3 2 H -0.00893501 0.07644486 0.00312389
SUM OF ATOMIC FORCES 0.30214259 0.33226146 -0.00204538 0.44910134
STRESS TENSOR [GPa]
X Y Z
X -165.88854164 0.95532340 -0.72471804
Y 0.95532340 -129.62642538 -0.32043944
Z -0.72471804 -0.32043944 -143.37389450
1/3 Trace(stress tensor): -1.46296287E+02
Det(stress tensor) : -3.08282968E+06
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-165.93641904 -143.35953501 -129.59290746
0.99915823 -0.03106199 0.02679527
-0.02600809 0.02547529 0.99933707
0.03172402 0.99919276 -0.02464599
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -40.3677327120
Internal Pressure [bar] = -1462962.8717127307
Used time = 2.658
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Step is scaled; Scaling factor = 0.09385
CELL| Volume [angstrom^3]: 109.179
CELL| Vector a [angstrom]: 4.750 0.000 0.000 |a| = 4.750
CELL| Vector b [angstrom]: 0.001 4.805 0.000 |b| = 4.805
CELL| Vector c [angstrom]: -0.001 -0.000 4.784 |c| = 4.784
CELL| Angle (b,c), alpha [degree]: 90.006
CELL| Angle (a,c), beta [degree]: 90.013
CELL| Angle (a,b), gamma [degree]: 89.983
CELL| Numerically orthorhombic: NO
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Number of orbital functions: 23
Number of independent orbital functions: 23
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
11 qs_ks_build_kohn_sham_matrix
10 rebuild_ks_matrix
9 qs_ks_update_qs_env
8 scf_env_do_scf_inner_loop
7 scf_env_do_scf
6 qs_energies
5 qs_forces
4 cp_eval_at
3 geoopt_bfgs
2 cp_cell_opt
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mp2-stress/H2O_stress_numdiag_mme.inp.out
13 0.0 0.00013912
14 0.0 0.00013852
15 0.0 0.00014164
16 0.0 0.00014190
17 0.0 0.00014118
18 0.0 0.00014909
19 0.0 0.00014862
20 0.0 0.00014864
21 0.0 0.00014900
22 0.0 0.00015018
23 0.0 0.00042661
24 0.0 0.00174739
25 0.0 0.00072664
26 0.0 0.00121931
27 0.0 0.00051867
28 0.0 0.00055247
29 0.0 0.00055357
30 0.0 0.00055380
31 0.0 0.00055383
32 0.0 0.00055383
33 0.0 0.00055383
34 0.0 0.00055383
35 0.0 0.00055383
36 0.0 0.00055383
37 0.0 0.00055383
38 0.0 0.00055383
39 0.0 0.00055383
40 0.0 0.00055383
41 0.0 0.00055383
42 0.0 0.00055383
43 0.0 0.00055383
44 0.0 0.00055383
45 0.0 0.00055383
46 0.0 0.00055383
47 0.0 0.00055383
48 0.0 0.00055383
49 0.0 0.00055383
50 0.0 0.00055383
----------------------------------------
Z-Vector equations NOT converged in 50 steps
Total MP2 Time= 0.713345
MP2 Coulomb Energy = -0.03675268132420
MP2 Exchange Energy = 0.03112225722771
MP2 Energy SO component (singlet) = -0.03675268132420
MP2 Energy SS component (triplet) = -0.00563042409648
Scaling factor SO = 1.00000000000000
Scaling factor SS = 1.00000000000000
Second order perturbation energy = -0.04238310542068
----------------------------------------
Properties from MP2 density
----------------------------------------
**************************** NUMERICAL STRESS ********************************
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Number of orbital functions: 23
Number of independent orbital functions: 23
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
10 qs_ks_build_kohn_sham_matrix
9 rebuild_ks_matrix
8 qs_ks_update_qs_env
7 scf_env_do_scf_inner_loop
6 scf_env_do_scf
5 qs_energies
4 cp_eval_at
3 geoopt_bfgs
2 cp_cell_opt
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mp2-stress/H2_stress_num.inp.out
43 DIIS/Diag. 0.89E-08 0.0 0.00000001 -2.5307195128 6.71E-14
44 DIIS/Diag. 0.83E-08 0.0 0.00000001 -2.5307195128 6.00E-14
45 DIIS/Diag. 0.78E-08 0.0 0.00000001 -2.5307195128 5.46E-14
46 DIIS/Diag. 0.72E-08 0.0 9.4189E-09 -2.5307195128 4.93E-14
47 DIIS/Diag. 0.68E-08 0.0 8.8013E-09 -2.5307195128 4.53E-14
48 DIIS/Diag. 0.63E-08 0.0 8.2242E-09 -2.5307195128 4.26E-14
49 DIIS/Diag. 0.59E-08 0.0 7.6849E-09 -2.5307195128 3.91E-14
50 DIIS/Diag. 0.55E-08 0.0 7.1810E-09 -2.5307195128 3.64E-14
51 DIIS/Diag. 0.52E-08 0.0 6.7101E-09 -2.5307195128 3.29E-14
52 DIIS/Diag. 0.48E-08 0.0 6.2701E-09 -2.5307195128 3.15E-14
53 DIIS/Diag. 0.45E-08 0.0 5.8590E-09 -2.5307195128 2.93E-14
54 DIIS/Diag. 0.42E-08 0.0 5.4748E-09 -2.5307195128 2.71E-14
55 DIIS/Diag. 0.39E-08 0.0 5.1158E-09 -2.5307195128 2.58E-14
56 DIIS/Diag. 0.37E-08 0.0 4.7804E-09 -2.5307195128 2.31E-14
57 DIIS/Diag. 0.34E-08 0.0 4.4669E-09 -2.5307195128 2.26E-14
58 DIIS/Diag. 0.32E-08 0.0 4.1740E-09 -2.5307195128 2.00E-14
59 DIIS/Diag. 0.30E-08 0.0 3.9003E-09 -2.5307195128 1.95E-14
60 DIIS/Diag. 0.28E-08 0.0 3.6446E-09 -2.5307195128 1.78E-14
61 DIIS/Diag. 0.26E-08 0.0 3.4056E-09 -2.5307195128 1.69E-14
62 DIIS/Diag. 0.24E-08 0.0 3.1823E-09 -2.5307195128 1.60E-14
63 DIIS/Diag. 0.23E-08 0.0 2.9736E-09 -2.5307195128 1.42E-14
64 DIIS/Diag. 0.21E-08 0.0 2.7786E-09 -2.5307195128 1.42E-14
65 DIIS/Diag. 0.20E-08 0.0 2.5964E-09 -2.5307195128 1.24E-14
66 DIIS/Diag. 0.19E-08 0.0 2.4262E-09 -2.5307195128 1.24E-14
67 DIIS/Diag. 0.17E-08 0.0 2.2671E-09 -2.5307195128 1.11E-14
68 DIIS/Diag. 0.16E-08 0.0 2.1184E-09 -2.5307195128 1.02E-14
69 DIIS/Diag. 0.15E-08 0.0 1.9795E-09 -2.5307195128 9.77E-15
70 DIIS/Diag. 0.14E-08 0.0 1.8497E-09 -2.5307195128 8.88E-15
71 DIIS/Diag. 0.13E-08 0.0 1.7284E-09 -2.5307195128 8.88E-15
72 DIIS/Diag. 0.12E-08 0.0 1.6151E-09 -2.5307195128 7.99E-15
73 DIIS/Diag. 0.12E-08 0.0 1.5092E-09 -2.5307195128 7.55E-15
74 DIIS/Diag. 0.11E-08 0.0 1.4102E-09 -2.5307195128 6.66E-15
75 DIIS/Diag. 0.10E-08 0.0 1.3178E-09 -2.5307195128 7.11E-15
76 DIIS/Diag. 0.95E-09 0.0 1.2314E-09 -2.5307195128 5.33E-15
77 DIIS/Diag. 0.89E-09 0.0 1.1506E-09 -2.5307195128 5.77E-15
78 DIIS/Diag. 0.83E-09 0.0 1.0752E-09 -2.5307195128 4.88E-15
79 DIIS/Diag. 0.77E-09 0.0 1.0047E-09 -2.5307195128 5.33E-15
80 DIIS/Diag. 0.72E-09 0.0 9.3879E-10 -2.5307195128 4.88E-15
81 DIIS/Diag. 0.68E-09 0.0 8.7723E-10 -2.5307195128 4.00E-15
82 DIIS/Diag. 0.63E-09 0.0 8.1971E-10 -2.5307195128 4.00E-15
83 DIIS/Diag. 0.59E-09 0.0 7.6596E-10 -2.5307195128 4.44E-15
84 DIIS/Diag. 0.55E-09 0.0 7.1574E-10 -2.5307195128 2.66E-15
85 DIIS/Diag. 0.51E-09 0.0 6.6881E-10 -2.5307195128 3.11E-15
86 DIIS/Diag. 0.48E-09 0.0 6.2495E-10 -2.5307195128 3.55E-15
87 DIIS/Diag. 0.45E-09 0.0 5.8397E-10 -2.5307195128 3.11E-15
88 DIIS/Diag. 0.42E-09 0.0 5.4568E-10 -2.5307195128 2.66E-15
89 DIIS/Diag. 0.39E-09 0.0 5.0990E-10 -2.5307195128 2.22E-15
90 DIIS/Diag. 0.37E-09 0.0 4.7646E-10 -2.5307195128 2.66E-15
91 DIIS/Diag. 0.34E-09 0.0 4.4522E-10 -2.5307195128 2.66E-15
92 DIIS/Diag. 0.32E-09 0.0 4.1603E-10 -2.5307195128 1.33E-15
93 DIIS/Diag. 0.30E-09 0.0 3.8875E-10 -2.5307195128 2.66E-15
94 DIIS/Diag. 0.28E-09 0.0 3.6326E-10 -2.5307195128 1.33E-15
95 DIIS/Diag. 0.26E-09 0.0 3.3944E-10 -2.5307195128 2.22E-15
96 DIIS/Diag. 0.24E-09 0.0 3.1718E-10 -2.5307195128 4.44E-16
97 DIIS/Diag. 0.23E-09 0.0 2.9638E-10 -2.5307195128 1.78E-15
98 DIIS/Diag. 0.21E-09 0.0 2.7695E-10 -2.5307195128 1.33E-15
99 DIIS/Diag. 0.20E-09 0.0 2.5879E-10 -2.5307195128 1.33E-15
100 DIIS/Diag. 0.19E-09 0.0 2.4182E-10 -2.5307195128 1.33E-15
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: 0.6674012425 2.6674012425
Core density on regular grids: 2.0000135340 0.0000135340
Total charge density on r-space grids: 2.6674147764
Total charge density g-space grids: -1.9853695368
Overlap energy of the core charge distribution: 0.00000035530274
Self energy of the core charge distribution: -2.86855769355278
Core Hamiltonian energy: 0.42838569906339
Hartree energy: 0.33803031001905
Exchange-correlation energy: 0.00000000000000
Hartree-Fock Exchange energy: -0.42857818360447
Total energy: -2.53071951277207
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF not converged: not possible to run MP2 *
* | *
* O/| *
* /| | *
* / \ mp2.F:177 *
*******************************************************************************
===== Routine Calling Stack =====
6 qs_energies
5 qs_forces
4 cp_eval_at
3 geoopt_bfgs
2 cp_cell_opt
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mp2-stress/H2_stress_num_mme.inp.out
43 DIIS/Diag. 0.89E-08 0.0 0.00000001 -2.5307195128 6.71E-14
44 DIIS/Diag. 0.83E-08 0.0 0.00000001 -2.5307195128 6.00E-14
45 DIIS/Diag. 0.78E-08 0.0 0.00000001 -2.5307195128 5.46E-14
46 DIIS/Diag. 0.72E-08 0.0 9.4189E-09 -2.5307195128 4.93E-14
47 DIIS/Diag. 0.68E-08 0.0 8.8013E-09 -2.5307195128 4.53E-14
48 DIIS/Diag. 0.63E-08 0.0 8.2242E-09 -2.5307195128 4.26E-14
49 DIIS/Diag. 0.59E-08 0.0 7.6849E-09 -2.5307195128 3.91E-14
50 DIIS/Diag. 0.55E-08 0.0 7.1810E-09 -2.5307195128 3.64E-14
51 DIIS/Diag. 0.52E-08 0.0 6.7101E-09 -2.5307195128 3.29E-14
52 DIIS/Diag. 0.48E-08 0.0 6.2701E-09 -2.5307195128 3.15E-14
53 DIIS/Diag. 0.45E-08 0.0 5.8590E-09 -2.5307195128 2.93E-14
54 DIIS/Diag. 0.42E-08 0.0 5.4748E-09 -2.5307195128 2.71E-14
55 DIIS/Diag. 0.39E-08 0.0 5.1158E-09 -2.5307195128 2.58E-14
56 DIIS/Diag. 0.37E-08 0.0 4.7804E-09 -2.5307195128 2.31E-14
57 DIIS/Diag. 0.34E-08 0.0 4.4669E-09 -2.5307195128 2.26E-14
58 DIIS/Diag. 0.32E-08 0.0 4.1740E-09 -2.5307195128 2.00E-14
59 DIIS/Diag. 0.30E-08 0.0 3.9003E-09 -2.5307195128 1.95E-14
60 DIIS/Diag. 0.28E-08 0.0 3.6446E-09 -2.5307195128 1.78E-14
61 DIIS/Diag. 0.26E-08 0.0 3.4056E-09 -2.5307195128 1.69E-14
62 DIIS/Diag. 0.24E-08 0.0 3.1823E-09 -2.5307195128 1.60E-14
63 DIIS/Diag. 0.23E-08 0.0 2.9736E-09 -2.5307195128 1.42E-14
64 DIIS/Diag. 0.21E-08 0.0 2.7786E-09 -2.5307195128 1.42E-14
65 DIIS/Diag. 0.20E-08 0.0 2.5964E-09 -2.5307195128 1.24E-14
66 DIIS/Diag. 0.19E-08 0.0 2.4262E-09 -2.5307195128 1.24E-14
67 DIIS/Diag. 0.17E-08 0.0 2.2671E-09 -2.5307195128 1.11E-14
68 DIIS/Diag. 0.16E-08 0.0 2.1184E-09 -2.5307195128 1.02E-14
69 DIIS/Diag. 0.15E-08 0.0 1.9795E-09 -2.5307195128 9.77E-15
70 DIIS/Diag. 0.14E-08 0.0 1.8497E-09 -2.5307195128 8.88E-15
71 DIIS/Diag. 0.13E-08 0.0 1.7284E-09 -2.5307195128 8.88E-15
72 DIIS/Diag. 0.12E-08 0.0 1.6151E-09 -2.5307195128 7.99E-15
73 DIIS/Diag. 0.12E-08 0.0 1.5092E-09 -2.5307195128 7.55E-15
74 DIIS/Diag. 0.11E-08 0.0 1.4102E-09 -2.5307195128 6.66E-15
75 DIIS/Diag. 0.10E-08 0.0 1.3178E-09 -2.5307195128 7.11E-15
76 DIIS/Diag. 0.95E-09 0.0 1.2314E-09 -2.5307195128 5.33E-15
77 DIIS/Diag. 0.89E-09 0.0 1.1506E-09 -2.5307195128 5.77E-15
78 DIIS/Diag. 0.83E-09 0.0 1.0752E-09 -2.5307195128 4.88E-15
79 DIIS/Diag. 0.77E-09 0.0 1.0047E-09 -2.5307195128 5.33E-15
80 DIIS/Diag. 0.72E-09 0.0 9.3879E-10 -2.5307195128 4.88E-15
81 DIIS/Diag. 0.68E-09 0.0 8.7723E-10 -2.5307195128 4.00E-15
82 DIIS/Diag. 0.63E-09 0.0 8.1971E-10 -2.5307195128 4.00E-15
83 DIIS/Diag. 0.59E-09 0.0 7.6596E-10 -2.5307195128 4.44E-15
84 DIIS/Diag. 0.55E-09 0.0 7.1574E-10 -2.5307195128 2.66E-15
85 DIIS/Diag. 0.51E-09 0.0 6.6881E-10 -2.5307195128 3.11E-15
86 DIIS/Diag. 0.48E-09 0.0 6.2495E-10 -2.5307195128 3.55E-15
87 DIIS/Diag. 0.45E-09 0.0 5.8397E-10 -2.5307195128 3.11E-15
88 DIIS/Diag. 0.42E-09 0.0 5.4568E-10 -2.5307195128 2.66E-15
89 DIIS/Diag. 0.39E-09 0.0 5.0990E-10 -2.5307195128 2.22E-15
90 DIIS/Diag. 0.37E-09 0.0 4.7646E-10 -2.5307195128 2.66E-15
91 DIIS/Diag. 0.34E-09 0.0 4.4522E-10 -2.5307195128 2.66E-15
92 DIIS/Diag. 0.32E-09 0.0 4.1603E-10 -2.5307195128 1.33E-15
93 DIIS/Diag. 0.30E-09 0.0 3.8875E-10 -2.5307195128 2.66E-15
94 DIIS/Diag. 0.28E-09 0.0 3.6326E-10 -2.5307195128 1.33E-15
95 DIIS/Diag. 0.26E-09 0.0 3.3944E-10 -2.5307195128 2.22E-15
96 DIIS/Diag. 0.24E-09 0.0 3.1718E-10 -2.5307195128 4.44E-16
97 DIIS/Diag. 0.23E-09 0.0 2.9638E-10 -2.5307195128 1.78E-15
98 DIIS/Diag. 0.21E-09 0.0 2.7695E-10 -2.5307195128 1.33E-15
99 DIIS/Diag. 0.20E-09 0.0 2.5879E-10 -2.5307195128 1.33E-15
100 DIIS/Diag. 0.19E-09 0.0 2.4182E-10 -2.5307195128 1.33E-15
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: 0.6674012425 2.6674012425
Core density on regular grids: 2.0000135340 0.0000135340
Total charge density on r-space grids: 2.6674147764
Total charge density g-space grids: -1.9853695368
Overlap energy of the core charge distribution: 0.00000035530274
Self energy of the core charge distribution: -2.86855769355278
Core Hamiltonian energy: 0.42838569906339
Hartree energy: 0.33803031001905
Exchange-correlation energy: 0.00000000000000
Hartree-Fock Exchange energy: -0.42857818360447
Total energy: -2.53071951277207
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF not converged: not possible to run MP2 *
* | *
* O/| *
* /| | *
* / \ mp2.F:177 *
*******************************************************************************
===== Routine Calling Stack =====
6 qs_energies
5 qs_forces
4 cp_eval_at
3 geoopt_bfgs
2 cp_cell_opt
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mp2-stress/CH3_stress_an.inp.out :
1/3 Trace(stress tensor): : ref = 7.90912455E-01 new = -2.33339892E+00
relative error : 1.33895295e+00 > numerical tolerance = 2e-04
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ri-rpa/RI_RPA_H2O.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.16012453993439 new = -43.318398876713523
relative error : 6.03860600e-01 > numerical tolerance = 1e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.159915456243539 new = -43.310770791793246
relative error : 6.03795658e-01 > numerical tolerance = 1e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ri-rpa/RI_RPA_CH3.inp.out :
ENERGY| Total FORCE_EVAL : ref = -7.416548172697896 new = -17.283554036801860
relative error : 5.70889867e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.160124539934376 new = -43.318398876713523
relative error : 6.03860600e-01 > numerical tolerance = 7e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ri-rpa/RI_RPA_minimax_H_atom.inp.out :
ENERGY| Total FORCE_EVAL : ref = -0.51012290148468298 new = -1.596625435983252
relative error : 6.80499327e-01 > numerical tolerance = 1e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.160123825539717 new = -43.318396243354989
relative error : 6.03860592e-01 > numerical tolerance = 1e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ri-rpa/RI_RPA_H2O_im_time_minimax.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.160043265155778 new = -43.310713001594195
relative error : 6.03792178e-01 > numerical tolerance = 1e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.137291323423945 new = -43.326846294902822
relative error : 6.04464834e-01 > numerical tolerance = 1e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0_ADMM1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.139647828522083 new = -43.326926170503057
relative error : 6.04411175e-01 > numerical tolerance = 1e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ri-rpa/RI_RPA_H2O_Obara_Saika.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.160204463746162 new = -43.318380583593886
relative error : 6.03858588e-01 > numerical tolerance = 1e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kg/H2_MD.inp.out :
ENERGY| Total FORCE_EVAL : ref = -3.154884771619098 new = -4.486422737430536
relative error : 2.96792800e-01 > numerical tolerance = 7e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kg/H2_MD-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -3.1548873963582911 new = -5.030064099900081
relative error : 3.72793799e-01 > numerical tolerance = 7e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kg/H2_MD-3.inp.out :
ENERGY| Total FORCE_EVAL : ref = -2.1282196550651968 new = -3.581954801861717
relative error : 4.05849662e-01 > numerical tolerance = 7e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kg/H2-libxc.inp.out :
ENERGY| Total FORCE_EVAL : ref = -3.0639455259826192 new = -5.243273145463748
relative error : 4.15642588e-01 > numerical tolerance = 4e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kg/H2-libxc-ot.inp.out :
ENERGY| Total FORCE_EVAL : ref = -3.0639455258035309 new = -5.274402334213727
relative error : 4.19091428e-01 > numerical tolerance = 4e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kg/H2-libxc-diag.inp.out :
ENERGY| Total FORCE_EVAL : ref = -3.0639455259860058 new = -5.238272296426834
relative error : 4.15084716e-01 > numerical tolerance = 4e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kg/geo-phase-1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -2.229647716115335 new = -2.952162018977671
relative error : 2.44740735e-01 > numerical tolerance = 5e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kg/H2_KG-1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -3.0857150864890102 new = -6.904894315044292
relative error : 5.53111902e-01 > numerical tolerance = 7e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kg/H2_KG-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -3.2269982118329681 new = -6.620538328736028
relative error : 5.12577671e-01 > numerical tolerance = 1e-06
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kg/H2_H2O-xcLC.inp.out
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.57482 -14.924693586422
2 2.09133 -14.976616717977
3 0.891427E-01 -15.707817752963
4 0.259828E-02 -15.709126481644
5 0.108099E-02 -15.709127391188
6 0.673210E-03 -15.709127507600
7 0.273239E-04 -15.709127581158
8 0.174976E-06 -15.709127581287
Energy components [Hartree] Total Energy :: -15.709127581287
Band Energy :: -2.990963098796
Kinetic Energy :: 11.871338457666
Potential Energy :: -27.580466038953
Virial (-V/T) :: 2.323281922869
Core Energy :: -26.244847542766
XC Energy :: -3.168219078094
Coulomb Energy :: 13.703939039573
Total Pseudopotential Energy :: -38.150872052433
Local Pseudopotential Energy :: -39.450329861486
Nonlocal Pseudopotential Energy :: 1.299457809053
Confinement :: 0.346860520002
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.855607 -23.282237
1 1 4.000 -0.319938 -8.705943
Total Electron Density at R=0: 0.000086
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.00000 -0.303677192980
Energy components [Hartree] Total Energy :: -0.303677192980
Band Energy :: -0.122512877785
Kinetic Energy :: 1.009243604796
Potential Energy :: -1.312920797776
Virial (-V/T) :: 1.300895830835
Core Energy :: -0.399775863818
XC Energy :: -0.355111242836
Coulomb Energy :: 0.451209913674
Total Pseudopotential Energy :: -1.417411103706
Local Pseudopotential Energy :: -1.417411103706
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.083916350930
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.122513 -3.333745
Total Electron Density at R=0: 0.627062
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.046 0.995
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
9 qs_ks_build_kohn_sham_matrix
8 rebuild_ks_matrix
7 qs_ks_update_qs_env
6 ls_scf_qs_atomic_guess
5 ls_scf_initial_guess
4 ls_scf_init_scf
3 ls_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kg/H2_H2O-xcLLP.inp.out
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.57482 -14.924693586422
2 2.09133 -14.976616717977
3 0.891427E-01 -15.707817752963
4 0.259828E-02 -15.709126481644
5 0.108099E-02 -15.709127391188
6 0.673210E-03 -15.709127507600
7 0.273239E-04 -15.709127581158
8 0.174976E-06 -15.709127581287
Energy components [Hartree] Total Energy :: -15.709127581287
Band Energy :: -2.990963098796
Kinetic Energy :: 11.871338457666
Potential Energy :: -27.580466038953
Virial (-V/T) :: 2.323281922869
Core Energy :: -26.244847542766
XC Energy :: -3.168219078094
Coulomb Energy :: 13.703939039573
Total Pseudopotential Energy :: -38.150872052433
Local Pseudopotential Energy :: -39.450329861486
Nonlocal Pseudopotential Energy :: 1.299457809053
Confinement :: 0.346860520002
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.855607 -23.282237
1 1 4.000 -0.319938 -8.705943
Total Electron Density at R=0: 0.000086
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.00000 -0.303677192980
Energy components [Hartree] Total Energy :: -0.303677192980
Band Energy :: -0.122512877785
Kinetic Energy :: 1.009243604796
Potential Energy :: -1.312920797776
Virial (-V/T) :: 1.300895830835
Core Energy :: -0.399775863818
XC Energy :: -0.355111242836
Coulomb Energy :: 0.451209913674
Total Pseudopotential Energy :: -1.417411103706
Local Pseudopotential Energy :: -1.417411103706
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.083916350930
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.122513 -3.333745
Total Electron Density at R=0: 0.627062
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.046 0.995
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
9 qs_ks_build_kohn_sham_matrix
8 rebuild_ks_matrix
7 qs_ks_update_qs_env
6 ls_scf_qs_atomic_guess
5 ls_scf_initial_guess
4 ls_scf_init_scf
3 ls_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kg/H2_H2O-xcPW86.inp.out
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.57482 -14.924693586422
2 2.09133 -14.976616717977
3 0.891427E-01 -15.707817752963
4 0.259828E-02 -15.709126481644
5 0.108099E-02 -15.709127391188
6 0.673210E-03 -15.709127507600
7 0.273239E-04 -15.709127581158
8 0.174976E-06 -15.709127581287
Energy components [Hartree] Total Energy :: -15.709127581287
Band Energy :: -2.990963098796
Kinetic Energy :: 11.871338457666
Potential Energy :: -27.580466038953
Virial (-V/T) :: 2.323281922869
Core Energy :: -26.244847542766
XC Energy :: -3.168219078094
Coulomb Energy :: 13.703939039573
Total Pseudopotential Energy :: -38.150872052433
Local Pseudopotential Energy :: -39.450329861486
Nonlocal Pseudopotential Energy :: 1.299457809053
Confinement :: 0.346860520002
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.855607 -23.282237
1 1 4.000 -0.319938 -8.705943
Total Electron Density at R=0: 0.000086
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.00000 -0.303677192980
Energy components [Hartree] Total Energy :: -0.303677192980
Band Energy :: -0.122512877785
Kinetic Energy :: 1.009243604796
Potential Energy :: -1.312920797776
Virial (-V/T) :: 1.300895830835
Core Energy :: -0.399775863818
XC Energy :: -0.355111242836
Coulomb Energy :: 0.451209913674
Total Pseudopotential Energy :: -1.417411103706
Local Pseudopotential Energy :: -1.417411103706
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.083916350930
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.122513 -3.333745
Total Electron Density at R=0: 0.627062
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.046 0.995
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
9 qs_ks_build_kohn_sham_matrix
8 rebuild_ks_matrix
7 qs_ks_update_qs_env
6 ls_scf_qs_atomic_guess
5 ls_scf_initial_guess
4 ls_scf_init_scf
3 ls_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kg/H2_H2O-xcPW91.inp.out
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.57482 -14.924693586422
2 2.09133 -14.976616717977
3 0.891427E-01 -15.707817752963
4 0.259828E-02 -15.709126481644
5 0.108099E-02 -15.709127391188
6 0.673210E-03 -15.709127507600
7 0.273239E-04 -15.709127581158
8 0.174976E-06 -15.709127581287
Energy components [Hartree] Total Energy :: -15.709127581287
Band Energy :: -2.990963098796
Kinetic Energy :: 11.871338457666
Potential Energy :: -27.580466038953
Virial (-V/T) :: 2.323281922869
Core Energy :: -26.244847542766
XC Energy :: -3.168219078094
Coulomb Energy :: 13.703939039573
Total Pseudopotential Energy :: -38.150872052433
Local Pseudopotential Energy :: -39.450329861486
Nonlocal Pseudopotential Energy :: 1.299457809053
Confinement :: 0.346860520002
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.855607 -23.282237
1 1 4.000 -0.319938 -8.705943
Total Electron Density at R=0: 0.000086
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.00000 -0.303677192980
Energy components [Hartree] Total Energy :: -0.303677192980
Band Energy :: -0.122512877785
Kinetic Energy :: 1.009243604796
Potential Energy :: -1.312920797776
Virial (-V/T) :: 1.300895830835
Core Energy :: -0.399775863818
XC Energy :: -0.355111242836
Coulomb Energy :: 0.451209913674
Total Pseudopotential Energy :: -1.417411103706
Local Pseudopotential Energy :: -1.417411103706
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.083916350930
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.122513 -3.333745
Total Electron Density at R=0: 0.627062
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.046 0.995
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
9 qs_ks_build_kohn_sham_matrix
8 rebuild_ks_matrix
7 qs_ks_update_qs_env
6 ls_scf_qs_atomic_guess
5 ls_scf_initial_guess
4 ls_scf_init_scf
3 ls_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kg/H2_H2O-xcT92.inp.out
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.57482 -14.924693586422
2 2.09133 -14.976616717977
3 0.891427E-01 -15.707817752963
4 0.259828E-02 -15.709126481644
5 0.108099E-02 -15.709127391188
6 0.673210E-03 -15.709127507600
7 0.273239E-04 -15.709127581158
8 0.174976E-06 -15.709127581287
Energy components [Hartree] Total Energy :: -15.709127581287
Band Energy :: -2.990963098796
Kinetic Energy :: 11.871338457666
Potential Energy :: -27.580466038953
Virial (-V/T) :: 2.323281922869
Core Energy :: -26.244847542766
XC Energy :: -3.168219078094
Coulomb Energy :: 13.703939039573
Total Pseudopotential Energy :: -38.150872052433
Local Pseudopotential Energy :: -39.450329861486
Nonlocal Pseudopotential Energy :: 1.299457809053
Confinement :: 0.346860520002
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.855607 -23.282237
1 1 4.000 -0.319938 -8.705943
Total Electron Density at R=0: 0.000086
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.00000 -0.303677192980
Energy components [Hartree] Total Energy :: -0.303677192980
Band Energy :: -0.122512877785
Kinetic Energy :: 1.009243604796
Potential Energy :: -1.312920797776
Virial (-V/T) :: 1.300895830835
Core Energy :: -0.399775863818
XC Energy :: -0.355111242836
Coulomb Energy :: 0.451209913674
Total Pseudopotential Energy :: -1.417411103706
Local Pseudopotential Energy :: -1.417411103706
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.083916350930
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.122513 -3.333745
Total Electron Density at R=0: 0.627062
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.046 0.995
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
9 qs_ks_build_kohn_sham_matrix
8 rebuild_ks_matrix
7 qs_ks_update_qs_env
6 ls_scf_qs_atomic_guess
5 ls_scf_initial_guess
4 ls_scf_init_scf
3 ls_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kg/H2_H2O-xcLLP_ec.inp.out
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.57482 -14.924693586422
2 2.09133 -14.976616717977
3 0.891427E-01 -15.707817752963
4 0.259828E-02 -15.709126481644
5 0.108099E-02 -15.709127391188
6 0.673210E-03 -15.709127507600
7 0.273239E-04 -15.709127581158
8 0.174976E-06 -15.709127581287
Energy components [Hartree] Total Energy :: -15.709127581287
Band Energy :: -2.990963098796
Kinetic Energy :: 11.871338457666
Potential Energy :: -27.580466038953
Virial (-V/T) :: 2.323281922869
Core Energy :: -26.244847542766
XC Energy :: -3.168219078094
Coulomb Energy :: 13.703939039573
Total Pseudopotential Energy :: -38.150872052433
Local Pseudopotential Energy :: -39.450329861486
Nonlocal Pseudopotential Energy :: 1.299457809053
Confinement :: 0.346860520002
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.855607 -23.282237
1 1 4.000 -0.319938 -8.705943
Total Electron Density at R=0: 0.000086
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.00000 -0.303677192980
Energy components [Hartree] Total Energy :: -0.303677192980
Band Energy :: -0.122512877785
Kinetic Energy :: 1.009243604796
Potential Energy :: -1.312920797776
Virial (-V/T) :: 1.300895830835
Core Energy :: -0.399775863818
XC Energy :: -0.355111242836
Coulomb Energy :: 0.451209913674
Total Pseudopotential Energy :: -1.417411103706
Local Pseudopotential Energy :: -1.417411103706
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.083916350930
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.122513 -3.333745
Total Electron Density at R=0: 0.627062
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.046 0.995
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
9 qs_ks_build_kohn_sham_matrix
8 rebuild_ks_matrix
7 qs_ks_update_qs_env
6 ls_scf_qs_atomic_guess
5 ls_scf_initial_guess
4 ls_scf_init_scf
3 ls_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kg/H2_H2O_ks.inp.out
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.57482 -14.924693586422
2 2.09133 -14.976616717977
3 0.891427E-01 -15.707817752963
4 0.259828E-02 -15.709126481644
5 0.108099E-02 -15.709127391188
6 0.673210E-03 -15.709127507600
7 0.273239E-04 -15.709127581158
8 0.174976E-06 -15.709127581287
Energy components [Hartree] Total Energy :: -15.709127581287
Band Energy :: -2.990963098796
Kinetic Energy :: 11.871338457666
Potential Energy :: -27.580466038953
Virial (-V/T) :: 2.323281922869
Core Energy :: -26.244847542766
XC Energy :: -3.168219078094
Coulomb Energy :: 13.703939039573
Total Pseudopotential Energy :: -38.150872052433
Local Pseudopotential Energy :: -39.450329861486
Nonlocal Pseudopotential Energy :: 1.299457809053
Confinement :: 0.346860520002
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.855607 -23.282237
1 1 4.000 -0.319938 -8.705943
Total Electron Density at R=0: 0.000086
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.00000 -0.303677192980
Energy components [Hartree] Total Energy :: -0.303677192980
Band Energy :: -0.122512877785
Kinetic Energy :: 1.009243604796
Potential Energy :: -1.312920797776
Virial (-V/T) :: 1.300895830835
Core Energy :: -0.399775863818
XC Energy :: -0.355111242836
Coulomb Energy :: 0.451209913674
Total Pseudopotential Energy :: -1.417411103706
Local Pseudopotential Energy :: -1.417411103706
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.083916350930
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.122513 -3.333745
Total Electron Density at R=0: 0.627062
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.046 0.995
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kg/H2_H2O_lsks.inp.out
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.57482 -14.924693586422
2 2.09133 -14.976616717977
3 0.891427E-01 -15.707817752963
4 0.259828E-02 -15.709126481644
5 0.108099E-02 -15.709127391188
6 0.673210E-03 -15.709127507600
7 0.273239E-04 -15.709127581158
8 0.174976E-06 -15.709127581287
Energy components [Hartree] Total Energy :: -15.709127581287
Band Energy :: -2.990963098796
Kinetic Energy :: 11.871338457666
Potential Energy :: -27.580466038953
Virial (-V/T) :: 2.323281922869
Core Energy :: -26.244847542766
XC Energy :: -3.168219078094
Coulomb Energy :: 13.703939039573
Total Pseudopotential Energy :: -38.150872052433
Local Pseudopotential Energy :: -39.450329861486
Nonlocal Pseudopotential Energy :: 1.299457809053
Confinement :: 0.346860520002
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.855607 -23.282237
1 1 4.000 -0.319938 -8.705943
Total Electron Density at R=0: 0.000086
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.00000 -0.303677192980
Energy components [Hartree] Total Energy :: -0.303677192980
Band Energy :: -0.122512877785
Kinetic Energy :: 1.009243604796
Potential Energy :: -1.312920797776
Virial (-V/T) :: 1.300895830835
Core Energy :: -0.399775863818
XC Energy :: -0.355111242836
Coulomb Energy :: 0.451209913674
Total Pseudopotential Energy :: -1.417411103706
Local Pseudopotential Energy :: -1.417411103706
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.083916350930
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.122513 -3.333745
Total Electron Density at R=0: 0.627062
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.046 0.995
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
9 qs_ks_build_kohn_sham_matrix
8 rebuild_ks_matrix
7 qs_ks_update_qs_env
6 ls_scf_qs_atomic_guess
5 ls_scf_initial_guess
4 ls_scf_init_scf
3 ls_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kg/H2_H2O_ec.inp.out :
HF Etotal : ref = -18.4642032438 new = -674.6554912876
relative error : 9.72631656e-01 > numerical tolerance = 1e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kg/H2_H2O_ecprim.inp.out :
HF Etotal : ref = -18.4070965525 new = -141.6718763493
relative error : 8.70072332e-01 > numerical tolerance = 1e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kg/2H2O_ecmao.inp.out :
HF Etotal : ref = -34.0838901711 new = -90.5233032399
relative error : 6.23479381e-01 > numerical tolerance = 1e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kg/2H2O_ecmao2.inp.out :
HF Etotal : ref = -34.5024811487 new = -75.2643772214
relative error : 5.41582852e-01 > numerical tolerance = 1e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kg/H2-none.inp.out :
ENERGY| Total FORCE_EVAL : ref = -3.359680469888914 new = -6.600019088338614
relative error : 4.90958977e-01 > numerical tolerance = 7e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/H2O-5.inp.out :
Total energy: : ref = -17.14546535885577 new = -57.51421967145908
relative error : 7.01891716e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/H2O-6.inp.out :
Total energy: : ref = -17.14603641576940 new = -57.39484338366353
relative error : 7.01261727e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/H2-geo-1.inp.out :
Total energy: : ref = -0.58531808517407002 new = -3.18151487555130
relative error : 8.16025350e-01 > numerical tolerance = 2e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/H2-geo-2.inp.out :
Total energy: : ref = -1.12365243716354 new = -3.28402974685821
relative error : 6.57843405e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/H2-geo-3.inp.out :
Total energy: : ref = -1.12364549811055 new = -3.31265460938631
relative error : 6.60802097e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/H2-geo-4.inp.out :
Total energy: : ref = -1.09108573590439 new = -3.29433331478327
relative error : 6.68799228e-01 > numerical tolerance = 4e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/H2-geo-5.inp.out
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -0.5934777727 1.4065222273
Core density on regular grids: 1.9999999999 -0.0000000001
Total charge density on r-space grids: 1.4065222272
Total charge density g-space grids: -1.8797746217
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -2.82094791773878
Core Hamiltonian energy: 0.27097296837223
Hartree energy: 0.13809808281267
Exchange-correlation energy: -1.17355757090361
Total energy: -3.58543443745749
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.585434437457607
Number of electrons: 2
Number of occupied orbitals: 1
Number of molecular orbitals: 1
Number of orbital functions: 10
Number of independent orbital functions: 10
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.40E+00 0.0 2.2958E-12 -3.5854344375 -3.59E+00
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -0.5934777727 1.4065222273
Core density on regular grids: 1.9999999999 -0.0000000001
Total charge density on r-space grids: 1.4065222272
Total charge density g-space grids: -1.8797746217
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -2.82094791773878
Core Hamiltonian energy: 0.27097296837222
Hartree energy: 0.13809808281278
Exchange-correlation energy: -1.17355757090384
Total energy: -3.58543443745761
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.585434437457607
*** WARNING in motion/cp_lbfgs_optimizer_gopt.F:593 :: unknown task ***
*** 'ABNORMAL_TERMINATION_IN_LNSRCH ' ***
Number of electrons: 2
Number of occupied orbitals: 1
Number of molecular orbitals: 1
Number of orbital functions: 10
Number of independent orbital functions: 10
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.40E+00 0.0 1.1277E-12 -3.5854344375 -3.59E+00
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -0.5934777727 1.4065222273
Core density on regular grids: 1.9999999999 -0.0000000001
Total charge density on r-space grids: 1.4065222271
Total charge density g-space grids: -1.8797746217
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -2.82094791773878
Core Hamiltonian energy: 0.27097296837223
Hartree energy: 0.13809808281279
Exchange-correlation energy: -1.17355757092251
Total energy: -3.58543443747628
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 16739 RUNNING AT smp-n6
= EXIT CODE: 9
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
Intel(R) MPI Library troubleshooting guide:
https://software.intel.com/node/561764
===================================================================================
EXIT CODE: 9 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/Cu.inp.out :
Total energy: : ref = -64.51883511637986 new = -51.66805287408399
relative error : 2.48718145e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/H2O-debug-1.inp.out
49 P_Mix/Diag. 0.40E+00 0.0 0.01303962 ******************** 8.37+218
50 P_Mix/Diag. 0.40E+00 0.0 0.01275417 ******************** 1.49+221
Leaving inner SCF loop after reaching 50 steps.
Electronic density on regular grids: ****************************************
Core density on regular grids: 8.6852691351 0.6852691351
Total charge density on r-space grids:********************
Total charge density g-space grids: ********************
Overlap energy of the core charge distribution: 0.00000008696838
Self energy of the core charge distribution: -43.83289054591484
Core Hamiltonian energy: 15.84365526996086
Hartree energy: *************************
Exchange-correlation energy: *************************
Total energy: *************************
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): **************************
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Number of orbital functions: 6
Number of independent orbital functions: 6
Extrapolation method: previous_wf
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.40E+00 0.0 0.00507729 ******************** 2.66+223
2 P_Mix/Diag. 0.40E+00 0.0 0.00835459 ******************** 4.72+225
3 P_Mix/Diag. 0.40E+00 0.0 0.00969434 ******************** 8.42+227
4 P_Mix/Diag. 0.40E+00 0.0 0.01028686 ******************** 1.50+230
5 P_Mix/Diag. 0.40E+00 0.0 0.01048086 ******************** 2.68+232
6 P_Mix/Diag. 0.40E+00 0.0 0.01044488 ******************** 4.79+234
7 P_Mix/Diag. 0.40E+00 0.0 0.01027293 ******************** 8.56+236
8 P_Mix/Diag. 0.40E+00 0.0 0.01002022 ******************** 1.53+239
9 P_Mix/Diag. 0.40E+00 0.0 0.00971996 ******************** 2.73+241
10 P_Mix/Diag. 0.40E+00 0.0 0.00939249 ******************** 4.88+243
11 P_Mix/Diag. 0.40E+00 0.0 0.00905046 ******************** 8.71+245
12 P_Mix/Diag. 0.40E+00 0.0 0.00870188 ******************** 1.56+248
13 P_Mix/Diag. 0.40E+00 0.0 0.00835195 ******************** 2.78+250
14 P_Mix/Diag. 0.40E+00 0.0 0.00800413 ******************** 4.97+252
15 P_Mix/Diag. 0.40E+00 0.0 0.00766077 ******************** 8.88+254
16 P_Mix/Diag. 0.40E+00 0.0 0.00732354 ******************** 1.59+257
17 P_Mix/Diag. 0.40E+00 0.0 0.00699365 ******************** 2.83+259
18 P_Mix/Diag. 0.40E+00 0.0 0.00667198 ******************** 5.06+261
19 P_Mix/Diag. 0.40E+00 0.0 0.00635918 ******************** 9.05+263
20 P_Mix/Diag. 0.40E+00 0.0 0.00605576 ******************** 1.62+266
21 P_Mix/Diag. 0.40E+00 0.0 0.00576205 ******************** 2.89+268
22 P_Mix/Diag. 0.40E+00 0.0 0.00547832 ******************** 5.16+270
23 P_Mix/Diag. 0.40E+00 0.0 0.00520471 ******************** 9.23+272
24 P_Mix/Diag. 0.40E+00 0.0 0.00494131 ******************** 1.65+275
25 P_Mix/Diag. 0.40E+00 0.0 0.00468814 ******************** 2.95+277
26 P_Mix/Diag. 0.40E+00 0.0 0.00444514 ******************** 5.27+279
27 P_Mix/Diag. 0.40E+00 0.0 0.00421224 ******************** 9.41+281
28 P_Mix/Diag. 0.40E+00 0.0 0.00398929 ******************** 1.68+284
29 P_Mix/Diag. 0.40E+00 0.0 0.00377613 ******************** 3.01+286
30 P_Mix/Diag. 0.40E+00 0.0 0.00357256 ******************** 5.37+288
31 P_Mix/Diag. 0.40E+00 0.0 0.00337835 ******************** 9.60+290
32 P_Mix/Diag. 0.40E+00 0.0 0.00319327 ******************** 1.72+293
33 P_Mix/Diag. 0.40E+00 0.0 0.00301704 ******************** 3.07+295
34 P_Mix/Diag. 0.40E+00 0.0 0.00284938 ******************** 5.48+297
35 P_Mix/Diag. 0.40E+00 0.0 0.00269003 ******************** 9.79+299
36 P_Mix/Diag. 0.40E+00 0.0 0.00253867 ******************** 1.75+302
37 P_Mix/Diag. 0.40E+00 0.0 0.00239503 ******************** 3.13+304
38 P_Mix/Diag. 0.40E+00 0.0 0.00225879 ******************** 5.59+306
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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Energy components [Hartree] Total Energy :: -5.303983593687
Band Energy :: -2.701717901122
Kinetic Energy :: 3.393666354680
Potential Energy :: -8.697649948367
Virial (-V/T) :: 2.562906614662
Core Energy :: -8.303339232582
XC Energy :: -1.372157916148
Coulomb Energy :: 4.371513555044
Total Pseudopotential Energy :: -11.731563503006
Local Pseudopotential Energy :: -12.382696599949
Nonlocal Pseudopotential Energy :: 0.651133096943
Confinement :: 0.345579157438
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.836789 -22.770189
1 1 2.000 -0.514070 -13.988552
Total Electron Density at R=0: 0.000267
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.00000 -0.422169624290
Energy components [Hartree] Total Energy :: -0.422169624290
Band Energy :: -0.230506552982
Kinetic Energy :: 0.457207571401
Potential Energy :: -0.879377195691
Virial (-V/T) :: 1.923365339285
Core Energy :: -0.477436406348
XC Energy :: -0.244376194526
Coulomb Energy :: 0.299642976584
Total Pseudopotential Energy :: -0.952630377566
Local Pseudopotential Energy :: -0.952630377566
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.179863998172
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.230507 -6.272402
Total Electron Density at R=0: 0.223475
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
12 11.996 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
9 qs_ks_build_kohn_sham_matrix
8 rebuild_ks_matrix
7 qs_ks_update_qs_env
6 init_scf_loop
5 scf_env_do_scf
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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Total energy: : ref = -115.77996962493103 new = -259.49789827212851
relative error : 5.53830800e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/H2O+SC.inp.out
--------------------------------------------------------
No outer SCF
MD| Molecular Dynamics Protocol
MD| Ensemble Type NVT
MD| Number of Time Steps 3
MD| Time Step [fs] 0.10
MD| Temperature [K] 300.00
MD| Temperature tolerance [K] 0.00
MD| Print MD information every 1 step(s)
MD| File type Print frequency[steps] File names
MD| Coordinates 1 H2O+SC-pos-1.xyz
MD| Velocities 1 H2O+SC-vel-1.xyz
MD| Energies 1 H2O+SC-1.ener
MD| Dump 20 H2O+SC-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.400383397E+04 0.752264050E+04 0.115264745E+05
ROT| X 0.000000000 0.000000000 1.000000000
ROT| Y 1.000000000 0.000000000 0.000000000
ROT| Z 0.000000000 1.000000000 0.000000000
ROT| Numer of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 3
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 6
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
THERMOSTAT| Thermostat Info for PARTICLES
THERMOSTAT| Type of thermostat Nose-Hoover-Chains
THERMOSTAT| Nose-Hoover-Chain length 3
THERMOSTAT| Nose-Hoover-Chain time constant [ fs] 100.00
THERMOSTAT| Order of Yoshida integrator 3
THERMOSTAT| Number of multiple time steps 2
THERMOSTAT| Initial Potential Energy 0.000000
THERMOSTAT| Initial Kinetic Energy 0.000475
THERMOSTAT| End of Thermostat Info for PARTICLES
************************** Velocities initialization **************************
Initial Temperature 300.00 K
COM velocity: -0.000000000000 -0.000000000000 -0.000000000000
*******************************************************************************
Spin 1
Number of electrons: 4
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Spin 2
Number of electrons: 3
Number of occupied orbitals: 3
Number of molecular orbitals: 3
Number of orbital functions: 23
Number of independent orbital functions: 23
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
9 qs_ks_build_kohn_sham_matrix
8 rebuild_ks_matrix
7 qs_ks_update_qs_env
6 scf_env_do_scf_inner_loop
5 scf_env_do_scf
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/spin_restraint.inp.out
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: He
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 2.00
Total number of electrons 2.00
Multiplicity not specified
S 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.676184E-01 -2.820706617880
2 0.272773E-01 -2.821838608425
3 0.107556E-04 -2.822061399570
4 0.676392E-05 -2.822061399591
5 0.493336E-05 -2.822061399597
6 0.388268E-05 -2.822061399600
7 0.101132E-08 -2.822061399604
Energy components [Hartree] Total Energy :: -2.822061399604
Band Energy :: -1.121793956685
Kinetic Energy :: 2.716877181667
Potential Energy :: -5.538938581271
Virial (-V/T) :: 2.038715116991
Core Energy :: -3.850495128765
XC Energy :: -0.974594238986
Coulomb Energy :: 2.003027968147
Total Pseudopotential Energy :: -6.576418956680
Local Pseudopotential Energy :: -6.576418956680
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.090466462476
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.560897 -15.262783
Total Electron Density at R=0: 2.227205
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
2 2.000 1.000
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
1 2.000 0.500
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
DDAP SPIN DENSITY charges:
Atom | Charge
1 He -0.061589
2 He -0.054609
Total -0.116198
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
9 qs_ks_build_kohn_sham_matrix
8 rebuild_ks_matrix
7 qs_ks_update_qs_env
6 init_scf_loop
5 scf_env_do_scf
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/H2O-meta_g.inp.out :
Total energy: : ref = -17.16168353864566 new = -14.86600837900859
relative error : 1.54424449e-01 > numerical tolerance = 2e-14
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******************************** GO CP2K GO! **********************************
INITIAL POTENTIAL ENERGY[hartree] = 0.134857472333E+05
INITIAL KINETIC ENERGY[hartree] = 0.926293487911E-02
INITIAL TEMPERATURE[K] = 150.000
INITIAL VOLUME[bohr^3] = 0.345514730654E+04
INITIAL CELL LNTHS[bohr] = 0.1511781E+02 0.1511781E+02 0.1511781E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
******************************** GO CP2K GO! **********************************
Number of electrons: 32
Number of occupied orbitals: 16
Number of molecular orbitals: 66
Number of orbital functions: 97
Number of independent orbital functions: 97
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.40E+00 0.0 12.92990879 1299.8685254803 1.30E+03
2 P_Mix/Diag. 0.40E+00 0.0 6.06888342 124.3752313133 -1.18E+03
3 P_Mix/Diag. 0.40E+00 0.0 19.56215264 -102.9565084285 -2.27E+02
4 P_Mix/Diag. 0.40E+00 0.0 22.92197434 -137.6959170463 -3.47E+01
5 P_Mix/Diag. 0.40E+00 0.0 13.69301316 -127.0690432542 1.06E+01
6 P_Mix/Diag. 0.40E+00 0.0 10.51071329 -107.5151501635 1.96E+01
7 P_Mix/Diag. 0.40E+00 0.0 11.42840090 -94.4565525576 1.31E+01
8 P_Mix/Diag. 0.40E+00 0.0 13.24829090 -88.2189059382 6.24E+00
9 P_Mix/Diag. 0.40E+00 0.0 8.06148668 -85.8249559145 2.39E+00
10 P_Mix/Diag. 0.40E+00 0.0 4.81295742 -86.3002297349 -4.75E-01
11 P_Mix/Diag. 0.40E+00 0.0 2.83119633 -88.1661203981 -1.87E+00
12 P_Mix/Diag. 0.40E+00 0.0 1.62759542 -90.3258149397 -2.16E+00
13 P_Mix/Diag. 0.40E+00 0.0 0.91995867 -92.3245569093 -2.00E+00
14 P_Mix/Diag. 0.40E+00 0.0 0.49280513 -94.0278982641 -1.70E+00
15 P_Mix/Diag. 0.40E+00 0.0 0.40662692 -95.3550067691 -1.33E+00
16 P_Mix/Diag. 0.40E+00 0.0 0.34640833 -96.3790776001 -1.02E+00
17 P_Mix/Diag. 0.40E+00 0.0 0.27865271 -97.1299474639 -7.51E-01
18 P_Mix/Diag. 0.40E+00 0.0 0.21694533 -97.6738802082 -5.44E-01
19 P_Mix/Diag. 0.40E+00 0.0 0.16380658 -98.0605369741 -3.87E-01
20 P_Mix/Diag. 0.40E+00 0.0 0.12005214 -98.3265485001 -2.66E-01
21 P_Mix/Diag. 0.40E+00 0.0 0.08556850 -98.5044864274 -1.78E-01
22 DIIS/Diag. 0.31E-02 0.0 0.07126209 -98.6197194949 -1.15E-01
23 DIIS/Diag. 0.11E-02 0.0 0.00356992 -98.7946956191 -1.75E-01
24 DIIS/Diag. 0.15E-02 0.0 0.00340474 -98.8216931402 -2.70E-02
25 DIIS/Diag. 0.87E-03 0.0 0.00831043 -98.8055036457 1.62E-02
26 DIIS/Diag. 0.76E-03 0.0 0.00146414 -98.7552437605 5.03E-02
27 DIIS/Diag. 0.56E-03 0.0 0.00101585 -98.7572469092 -2.00E-03
28 DIIS/Diag. 0.20E-03 0.0 0.00123916 -98.7619185579 -4.67E-03
29 DIIS/Diag. 0.20E-03 0.0 0.00067497 -98.7642535602 -2.34E-03
*** SCF run converged in 29 steps ***
Electronic density on regular grids: -20.7752535573 11.2247464427
Core density on regular grids: 32.9096192194 -0.0903807806
Total charge density on r-space grids: 12.1343656621
Total charge density g-space grids: -2.7040557796
Overlap energy of the core charge distribution: 0.00000002143955
Self energy of the core charge distribution: -179.57293881601885
Core Hamiltonian energy: 29.03175854244205
Hartree energy: 89.51234289523353
Exchange-correlation energy: -37.73541620332644
Total energy: -98.76425356023017
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -98.762767850875662
METADYN| Hills number (1) added.
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 1
TIME [fs] = 0.500000
CONSERVED QUANTITY [hartree] = NaN
INSTANTANEOUS AVERAGES
CPU TIME [s] = 0.78 0.78
ENERGY DRIFT PER ATOM [K] = NaN 0.000000000000E+00
POTENTIAL ENERGY[hartree] = -0.987577678509E+02 -0.987577678509E+02
KINETIC ENERGY [hartree] = NaN NaN
TEMPERATURE [K] = NaN NaN
*******************************************************************************
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 22053 RUNNING AT smp-n6
= EXIT CODE: 9
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
Intel(R) MPI Library troubleshooting guide:
https://software.intel.com/node/561764
===================================================================================
EXIT CODE: 9 MEANING: RUNTIME FAIL
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Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.40E+00 0.0 11.66272782 -44.6116833479 -4.46E+01
2 P_Mix/Diag. 0.40E+00 0.0 30.61365737 -38.4045553930 6.21E+00
3 P_Mix/Diag. 0.40E+00 0.0 26.02036983 -45.8094986257 -7.40E+00
4 P_Mix/Diag. 0.40E+00 0.0 15.07031630 -50.8133256122 -5.00E+00
5 P_Mix/Diag. 0.40E+00 0.0 9.13861517 -53.0758954768 -2.26E+00
6 P_Mix/Diag. 0.40E+00 0.0 5.75350213 -54.5064747200 -1.43E+00
7 P_Mix/Diag. 0.40E+00 0.0 3.63137066 -55.4450181025 -9.39E-01
8 P_Mix/Diag. 0.40E+00 0.0 2.30861639 -56.0683337145 -6.23E-01
9 P_Mix/Diag. 0.40E+00 0.0 1.46399326 -56.4869457059 -4.19E-01
10 P_Mix/Diag. 0.40E+00 0.0 0.93385528 -56.7706067840 -2.84E-01
11 P_Mix/Diag. 0.40E+00 0.0 0.59911698 -56.9644752824 -1.94E-01
12 P_Mix/Diag. 0.40E+00 0.0 0.38397660 -57.0976698169 -1.33E-01
13 P_Mix/Diag. 0.40E+00 0.0 0.24836991 -57.1892559057 -9.16E-02
14 P_Mix/Diag. 0.40E+00 0.0 0.16171791 -57.2525735736 -6.33E-02
15 P_Mix/Diag. 0.40E+00 0.0 0.10605004 -57.2963696408 -4.38E-02
16 P_Mix/Diag. 0.40E+00 0.0 0.07002091 -57.3266709391 -3.03E-02
17 DIIS/Diag. 0.28E-02 0.0 0.05579385 -57.3476828393 -2.10E-02
18 DIIS/Diag. 0.25E-03 0.0 0.00015057 -57.3939280757 -4.62E-02
19 DIIS/Diag. 0.28E-03 0.0 0.00130813 -57.3943891213 -4.61E-04
20 DIIS/Diag. 0.14E-03 0.0 0.00068600 -57.3949144464 -5.25E-04
21 DIIS/Diag. 0.23E-03 0.0 0.00029373 -57.3943303253 5.84E-04
22 DIIS/Diag. 0.34E-04 0.0 0.00036531 -57.3948303539 -5.00E-04
23 DIIS/Diag. 0.13E-04 0.0 0.00004605 -57.3948433837 -1.30E-05
*** SCF run converged in 23 steps ***
Electronic density on regular grids: -19.4111019427 -11.4111019427
Core density on regular grids: 8.0002137928 0.0002137928
Total charge density on r-space grids: -11.4108881499
Total charge density g-space grids: -9.3101031472
Overlap energy of the core charge distribution: 0.00000008696883
Self energy of the core charge distribution: -43.83289054591484
Core Hamiltonian energy: 13.64751676305880
Hartree energy: 14.90661411421151
Exchange-correlation energy: -42.11608380198783
Total energy: -57.39484338366353
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -57.394879153442140
MD_ENERGIES| Initialization proceeding
******************************** GO CP2K GO! **********************************
INITIAL POTENTIAL ENERGY[hartree] = -0.573948791534E+02
INITIAL KINETIC ENERGY[hartree] = 0.285013380896E-02
INITIAL TEMPERATURE[K] = 300.000
INITIAL BAROSTAT TEMP[K] = 0.300000000000E+03
INITIAL PRESSURE[bar] = -0.129924362573E+08
INITIAL VOLUME[bohr^3] = 0.145764026995E+04
INITIAL CELL LNTHS[bohr] = 0.1133836E+02 0.1133836E+02 0.1133836E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
******************************** GO CP2K GO! **********************************
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Number of orbital functions: 23
Number of independent orbital functions: 23
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
10 qs_ks_build_kohn_sham_matrix
9 rebuild_ks_matrix
8 qs_ks_update_qs_env
7 scf_env_do_scf_inner_loop
6 scf_env_do_scf
5 qs_energies
4 qs_forces
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/H2O_wavelet_free.inp.out :
Total energy: : ref = -16.594171446977342 new = -46.96194486739986
relative error : 6.46646418e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/H2O_wavelet_free2.inp.out :
Total energy: : ref = -16.582172771025778 new = -46.28273964611569
relative error : 6.41720155e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/H2O_wavelet_XZ.inp.out :
Total energy: : ref = -16.58705134777258 new = -47.52214294731235
relative error : 6.50961629e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/NO2-EFG-1.inp.out :
CheckSum splines = : ref = 0.28952078662756131 new = -0.3906288547086244E+01
relative error : 1.07411659e+00 > numerical tolerance = 7e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/H2O-8.inp.out :
Total energy: : ref = -16.99998000521669 new = -3.55272263767653
relative error : 3.78505691e+00 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/H2O-9.inp.out :
Total energy: : ref = -17.161512889864429 new = -12.42967775235751
relative error : 3.80688481e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/H.inp.out :
Total energy: : ref = -0.40345508311902 new = -1.68948859636713
relative error : 7.61196918e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/basis_none_1.inp.out :
Total energy: : ref = -17.105695832610849 new = -44.13658271052964
relative error : 6.12437240e-01 > numerical tolerance = 3e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/basis_none_2.inp.out :
Total energy: : ref = -17.11076702829529 new = -44.11984488882710
relative error : 6.12175268e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/cell-1.inp.out
PW_GRID| Volume element (a.u.^3) 0.1054 Volume (a.u.^3) 1457.6403
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1152.0 1176 1128
PW_GRID| G-Rays 48.0 49 47
PW_GRID| Real Space Points 1152.0 1152 1152
PW_GRID| Information for grid number 3
PW_GRID| Grid distributed over 12 processors
PW_GRID| Real space group dimensions 12 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 5.6
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -7 7 Points: 15
PW_GRID| Bounds 2 -7 7 Points: 15
PW_GRID| Bounds 3 -7 7 Points: 15
PW_GRID| Volume element (a.u.^3) 0.4319 Volume (a.u.^3) 1457.6403
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 281.2 315 255
PW_GRID| G-Rays 18.8 21 17
PW_GRID| Real Space Points 281.2 450 225
PW_GRID| Information for grid number 4
PW_GRID| Grid distributed over 12 processors
PW_GRID| Real space group dimensions 3 4
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 1.9
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -4 3 Points: 8
PW_GRID| Bounds 2 -4 3 Points: 8
PW_GRID| Bounds 3 -4 3 Points: 8
PW_GRID| Volume element (a.u.^3) 2.847 Volume (a.u.^3) 1457.6403
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 42.7 48 32
PW_GRID| G-Rays 5.3 6 4
PW_GRID| Real Space Points 42.7 48 32
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -12 11 Points: 24
RS_GRID| Bounds 2 -12 11 Points: 24
RS_GRID| Bounds 3 -12 11 Points: 24
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -7 7 Points: 15
RS_GRID| Bounds 2 -7 7 Points: 15
RS_GRID| Bounds 3 -7 7 Points: 15
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -4 3 Points: 8
RS_GRID| Bounds 2 -4 3 Points: 8
RS_GRID| Bounds 3 -4 3 Points: 8
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE PARTICLES (ROWS)
Process row Number of particles Number of matrix rows
0 1 -1
1 0 -1
Sum 1 -1
DISTRIBUTION OF THE PARTICLES (COLUMNS)
Process col Number of particles Number of matrix columns
0 1 -1
1 0 -1
2 0 -1
3 0 -1
4 0 -1
5 0 -1
Sum 1 -1
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** CONJUGATE GRADIENTS ***
*******************************************************************************
CELL| Volume [angstrom^3]: 216.000
CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000
CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000
CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/cell-2.inp.out
*******************************************************************************
* ___ *
* / \ *
* [ABORT] The specified OLD file <CELL_DEBUG-1.restart> cannot be opened. It *
* \___/ does not exist. Data directory path: *
* | /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/data *
* O/| *
* /| | *
* / \ common/cp_files.F:399 *
*******************************************************************************
===== Routine Calling Stack =====
2 handle_ext_restart
1 check_cp2k_input
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/He3_multi_ddapc.inp.out :
Total energy: : ref = -7.33496694404064 new = *************************
relative error : > numerical tolerance = 3e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/N.inp.out :
Total energy: : ref = -9.66927782728161 new = -3.23553476326013
relative error : 1.98846359e+00 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/N_notfixedMM.inp.out :
Total energy: : ref = -9.66080048623250 new = -3.23598615125319
relative error : 1.98542702e+00 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/h2o-otdiag.inp.out :
Total energy: : ref = -17.099513470015619 new = 1.95066559134468
relative error : 9.76598918e+00 > numerical tolerance = 4e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/h2o-diag.inp.out :
Total energy: : ref = -16.101057762203698 new = 1.95010591498176
relative error : 9.25650424e+00 > numerical tolerance = 6e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/h2o-diag-sub.inp.out :
Total energy: : ref = -17.10796281400148 new = 2.54532553639328
relative error : 7.72132604e+00 > numerical tolerance = 6e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/h2o-otdiag-lsd.inp.out :
Total energy: : ref = -12.439395172921079 new = 0.56907537436073
relative error : 2.28589588e+01 > numerical tolerance = 1E-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/H2O-extpot.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.140002715561561 new = -39.667681223398048
relative error : 5.67910143e-01 > numerical tolerance = 2e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/H-extpot.inp.out :
ENERGY| Total FORCE_EVAL : ref = 0.367583149161544 new = -1.042969908095456
relative error : 1.35243888e+00 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/H2O-analytic_vee.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.165089831978857 new = -41.206493253285849
relative error : 5.83437258e-01 > numerical tolerance = 3e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/H2O-read_cube.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.165069594465521 new = -41.206499868423641
relative error : 5.83437816e-01 > numerical tolerance = 3e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/2H2O_meta_welltemp.inp.out :
Total energy: : ref = -34.163021551576243 new = 3.46309703425519
relative error : 1.08648756e+01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/ND3_meta_welltemp.inp.out :
Total energy: : ref = -11.80921591726063 new = -7.95300206734663
relative error : 4.84875248e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/H2O-gapw.inp.out :
Total energy: : ref = -17.138804316237351 new = -46.73502269705155
relative error : 6.33277073e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-8/bug_ai_moments.inp.out :
X= : ref = 0.28412120 new = -2.62027358
relative error : 1.10843188e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-8/si8_broy_stm.inp.out :
Total energy: : ref = -30.92831593721609 new = 306031.38981765217613
relative error : 1.00010106e+00 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-8/si8_broy_wc.inp.out :
Total Spread : ref = 1902.3469570831001 new = 461.5840915306
relative error : 3.12134428e+00 > numerical tolerance = 2e-06
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-8/si8_broy_wc_crazy.inp.out :
Total Spread : ref = 149.47492853430001 new = 202.6965199971
relative error : 2.62567860e-01 > numerical tolerance = 1e-06
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-8/si8_broy_wc_crazy_ene.inp.out
Average number of matrix element: 12450
Maximum number of matrix elements: 23491
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 36
Percentage non-zero blocks: 100.00
Average number of blocks per CPU: 3
Maximum number of blocks per CPU: 6
Average number of matrix elements per CPU: 517
Maximum number of matrix elements per CPU: 1024
Number of electrons: 32
Number of occupied orbitals: 16
Number of molecular orbitals: 36
Number of orbital functions: 104
Number of independent orbital functions: 104
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.195541 -3.582494092186
2 0.773517E-01 -3.657362253026
3 0.413237E-02 -3.666974954558
4 0.237669E-02 -3.666990677417
5 0.213903E-02 -3.666992145309
6 0.199987E-02 -3.666992932869
7 0.243200E-05 -3.666998397025
8 0.782699E-08 -3.666998397033
Energy components [Hartree] Total Energy :: -3.666998397033
Band Energy :: -1.003216345610
Kinetic Energy :: 1.369497204524
Potential Energy :: -5.036495601557
Virial (-V/T) :: 3.677623864378
Core Energy :: -5.652967288373
XC Energy :: -0.972340293300
Coulomb Energy :: 2.958309184640
Total Pseudopotential Energy :: -7.068603880017
Local Pseudopotential Energy :: -7.902613087561
Nonlocal Pseudopotential Energy :: 0.834009207544
Confinement :: 0.461393871202
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.374799 -10.198801
1 1 2.000 -0.126809 -3.450652
Total Electron Density at R=0: 0.000023
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
32 31.461 1.017
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-8/si8_broy_dav_t300.inp.out :
Total energy: : ref = -30.971242893105551 new = -6.76428855201641
relative error : 3.57864011e+00 > numerical tolerance = 3e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-8/si8_broy_dav_t300_r.inp.out :
Total energy: : ref = -31.065361047999371 new = 44.31117064285054
relative error : 1.70107290e+00 > numerical tolerance = 8e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-8/si8_broy_dav_t5000_r.inp.out :
Total energy: : ref = -31.158514641268031 new = -0.57828961926049
relative error : 5.28804668e+01 > numerical tolerance = 2e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-8/si8_broy_dav_t300_lsd.inp.out :
Total energy: : ref = -30.97300207003608 new = 46.99967877029790
relative error : 1.65900455e+00 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-8/si8_broy_std_md.inp.out :
Total energy: : ref = -31.065487707041239 new = 2029.50110292694399
relative error : 1.01530696e+00 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-8/si8_broy_dav_md.inp.out :
Total energy: : ref = -31.072835506870771 new = 1445.01751936251640
relative error : 1.02150343e+00 > numerical tolerance = 1E-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-8/si8_broy_davsparse_md.inp.out :
Total energy: : ref = -31.06607603273009 new = 2271.57130862755002
relative error : 1.01367603e+00 > numerical tolerance = 5e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-8/si8_broy_ch.inp.out :
Total energy: : ref = -30.95911274380945 new = 117.72262062144100
relative error : 1.26298355e+00 > numerical tolerance = 8e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-8/mao_1.inp.out :
Total energy: : ref = -34.301686017820316 new = -13.67904443668307
relative error : 1.50760835e+00 > numerical tolerance = 1e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-8/mao_2.inp.out :
Total energy: : ref = -34.301686017820316 new = -13.67904443668307
relative error : 1.50760835e+00 > numerical tolerance = 1e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-8/mao_3.inp.out :
Total energy: : ref = -34.301686017820316 new = -13.67904443668307
relative error : 1.50760835e+00 > numerical tolerance = 1e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-8/mao_4.inp.out :
Total energy: : ref = -16.764831871997369 new = 8.59228121476388
relative error : 2.95115028e+00 > numerical tolerance = 1e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-8/mao_5.inp.out :
Total energy: : ref = -17.154246373196706 new = 10.58635805560368
relative error : 2.62041056e+00 > numerical tolerance = 1e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-3/hcn_ts.inp.out :
Total Energy = : ref = -0.58467641930000003 new = -55.7449533285
relative error : 9.89511581e-01 > numerical tolerance = 3e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-3/hcn_ts_r.inp.out :
Total Energy = : ref = 0.084182408 new = -21.6109532053
relative error : 1.00389536e+00 > numerical tolerance = 1e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-3/hcn_ts_fix_e.inp.out :
Total Energy = : ref = -0.0641022960 new = 17.2399163134
relative error : 1.00371825e+00 > numerical tolerance = 7e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-3/hcn_md.inp.out :
Total energy: : ref = -16.50121471894339 new = -50.60555704198352
relative error : 6.73924848e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-3/hcn_meta_coord.inp.out
60 OT DIIS 0.80E-01 0.0 0.00112329 17.1770183914 -2.95E-03
Moving file hcn_coord-RESTART.wfn.bak-2 into file hcn_coord-RESTART.wfn.bak-3.
Moving file hcn_coord-RESTART.wfn.bak-1 into file hcn_coord-RESTART.wfn.bak-2.
Moving file hcn_coord-RESTART.wfn into file hcn_coord-RESTART.wfn.bak-1.
Writing RESTART 1_10_1060 to hcn_coord-RESTART.wfn
61 OT DIIS 0.80E-01 0.0 0.00098901 17.1577458235 -1.93E-02
62 OT DIIS 0.80E-01 0.0 0.00075753 17.1153317299 -4.24E-02
63 OT DIIS 0.80E-01 0.0 0.00070423 17.0922897272 -2.30E-02
64 OT DIIS 0.80E-01 0.0 0.00123396 17.0862808901 -6.01E-03
65 OT DIIS 0.80E-01 0.0 0.00058495 17.0706506360 -1.56E-02
66 OT DIIS 0.80E-01 0.0 0.00053499 17.0745038310 3.85E-03
67 OT DIIS 0.80E-01 0.0 0.00051605 17.0727664810 -1.74E-03
68 OT DIIS 0.80E-01 0.0 0.00048747 17.0748484238 2.08E-03
69 OT DIIS 0.80E-01 0.0 0.00036330 17.0531188850 -2.17E-02
70 OT DIIS 0.80E-01 0.0 0.00029535 17.0411534266 -1.20E-02
71 OT SD 0.80E-01 0.0 0.00026952 17.0388802380 -2.27E-03
72 OT SD 0.80E-01 0.0 0.00033137 17.0384578406 -4.22E-04
73 OT DIIS 0.80E-01 0.0 0.00087513 17.0384601817 2.34E-06
74 OT DIIS 0.80E-01 0.0 0.00018804 17.0273640396 -1.11E-02
75 OT SD 0.80E-01 0.0 0.00018285 17.0266641959 -7.00E-04
76 OT DIIS 0.80E-01 0.0 0.00018208 17.0265834748 -8.07E-05
77 OT DIIS 0.80E-01 0.0 0.00015560 17.0218385385 -4.74E-03
78 OT DIIS 0.80E-01 0.0 0.00013226 17.0158332247 -6.01E-03
79 OT DIIS 0.80E-01 0.0 0.00010588 17.0090500959 -6.78E-03
80 OT DIIS 0.80E-01 0.0 0.00008620 17.0046703130 -4.38E-03
Moving file hcn_coord-RESTART.wfn.bak-2 into file hcn_coord-RESTART.wfn.bak-3.
Moving file hcn_coord-RESTART.wfn.bak-1 into file hcn_coord-RESTART.wfn.bak-2.
Moving file hcn_coord-RESTART.wfn into file hcn_coord-RESTART.wfn.bak-1.
Writing RESTART 1_10_1080 to hcn_coord-RESTART.wfn
81 OT DIIS 0.80E-01 0.0 0.00006440 17.0003076963 -4.36E-03
82 OT DIIS 0.80E-01 0.0 0.00005924 16.9998627201 -4.45E-04
83 OT DIIS 0.80E-01 0.0 0.00005307 16.9996537765 -2.09E-04
84 OT DIIS 0.80E-01 0.0 0.00004597 16.9990609259 -5.93E-04
85 OT DIIS 0.80E-01 0.0 0.00004355 16.9987401796 -3.21E-04
86 OT DIIS 0.80E-01 0.0 0.00004016 16.9978761680 -8.64E-04
87 OT DIIS 0.80E-01 0.0 0.00003809 16.9974359482 -4.40E-04
88 OT DIIS 0.80E-01 0.0 0.00003632 16.9973116879 -1.24E-04
89 OT DIIS 0.80E-01 0.0 0.00003451 16.9972231920 -8.85E-05
90 OT DIIS 0.80E-01 0.0 0.00003220 16.9971110937 -1.12E-04
91 OT DIIS 0.80E-01 0.0 0.00003125 16.9970843928 -2.67E-05
92 OT DIIS 0.80E-01 0.0 0.00003103 16.9970788692 -5.52E-06
93 OT DIIS 0.80E-01 0.0 0.00002986 16.9971130427 3.42E-05
94 OT DIIS 0.80E-01 0.0 0.00002803 16.9971641546 5.11E-05
95 OT DIIS 0.80E-01 0.0 0.00002640 16.9972513720 8.72E-05
96 OT DIIS 0.80E-01 0.0 0.00002573 16.9973279513 7.66E-05
97 OT DIIS 0.80E-01 0.0 0.00002495 16.9974660006 1.38E-04
98 OT DIIS 0.80E-01 0.0 0.00002315 16.9978077972 3.42E-04
99 OT DIIS 0.80E-01 0.0 0.00002245 16.9979896967 1.82E-04
100 OT DIIS 0.80E-01 0.0 0.00002224 16.9980873241 9.76E-05
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: -45.7958733037 -35.7958733037
Core density on regular grids: 10.0222460527 0.0222460527
Total charge density on r-space grids: -35.7736272510
Total charge density g-space grids: -55.5784816843
Overlap energy of the core charge distribution: 1.07358304732595
Self energy of the core charge distribution: -38.73701161091151
Core Hamiltonian energy: 14.60672690051638
Hartree energy: 175.67340977645483
Exchange-correlation energy: -135.61862078929386
Total energy: 16.99808732409178
Moving file hcn_coord-RESTART.wfn.bak-2 into file hcn_coord-RESTART.wfn.bak-3.
Moving file hcn_coord-RESTART.wfn.bak-1 into file hcn_coord-RESTART.wfn.bak-2.
Moving file hcn_coord-RESTART.wfn into file hcn_coord-RESTART.wfn.bak-1.
Writing RESTART 1_10_1100 to hcn_coord-RESTART.wfn
outer SCF iter = 11 RMS gradient = 0.22E-04 energy = 16.9980873241
outer SCF loop FAILED to converge after 11 iterations or 1100 steps
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 17.207781666998613
-------------------------------------------------------------------------------
COLVARS INSTANTANEOUS/AVERAGE TEMPERATURE 5078.12 640.17
-------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ thermostat_utils.F:1910 *
*******************************************************************************
===== Routine Calling Stack =====
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-3/hcn_meta_chaincoord.inp.out
RT.wfn.bak-3.
Moving file hcn_chaincoord_c-RESTART.wfn.bak-1 into file hcn_chaincoord_c-RESTA
RT.wfn.bak-2.
Moving file hcn_chaincoord_c-RESTART.wfn into file hcn_chaincoord_c-RESTART.wfn
.bak-1.
Writing RESTART 1_5_400 to hcn_chaincoord_c-RESTART.wfn
outer SCF iter = 4 RMS gradient = 0.15E-05 energy = -86.4257711707
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 0.1 0.00000437 -86.4257666756 4.50E-06
2 OT DIIS 0.80E-01 0.0 0.00004070 -86.4257181199 4.86E-05
3 OT DIIS 0.80E-01 0.0 0.00001392 -86.4257434306 -2.53E-05
4 OT DIIS 0.80E-01 0.0 0.00002414 -86.4257347354 8.70E-06
5 OT DIIS 0.80E-01 0.0 0.00004418 -86.4257737059 -3.90E-05
6 OT DIIS 0.80E-01 0.0 0.00000981 -86.4257167170 5.70E-05
7 OT DIIS 0.80E-01 0.0 0.00001186 -86.4257143234 2.39E-06
8 OT DIIS 0.80E-01 0.0 0.00000129 -86.4257114702 2.85E-06
9 OT DIIS 0.80E-01 0.0 0.00000529 -86.4257069566 4.51E-06
10 OT DIIS 0.80E-01 0.0 0.00000153 -86.4257087382 -1.78E-06
11 OT DIIS 0.80E-01 0.0 0.00000384 -86.4257063486 2.39E-06
12 OT DIIS 0.80E-01 0.0 0.00000403 -86.4257078476 -1.50E-06
13 OT DIIS 0.80E-01 0.0 0.00000236 -86.4257046895 3.16E-06
14 OT DIIS 0.80E-01 0.0 0.00000204 -86.4257082547 -3.57E-06
15 OT DIIS 0.80E-01 0.0 0.00000246 -86.4257056359 2.62E-06
16 OT DIIS 0.80E-01 0.0 0.00000101 -86.4257055861 4.99E-08
17 OT DIIS 0.80E-01 0.0 0.00000107 -86.4257039835 1.60E-06
18 OT DIIS 0.80E-01 0.0 0.00000049 -86.4257039221 6.14E-08
*** SCF run converged in 18 steps ***
Electronic density on regular grids: -80.1682402531 -70.1682402531
Core density on regular grids: 9.9910219869 -0.0089780131
Total charge density on r-space grids: -70.1772182663
Total charge density g-space grids: -44.0838193740
Overlap energy of the core charge distribution: 0.01267365727602
Self energy of the core charge distribution: -38.73701161091151
Core Hamiltonian energy: 12.22379658754584
Hartree energy: 100.57365253255533
Exchange-correlation energy: -160.49881508859420
Total energy: -86.42570392212852
Moving file hcn_chaincoord_c-RESTART.wfn.bak-2 into file hcn_chaincoord_c-RESTA
RT.wfn.bak-3.
Moving file hcn_chaincoord_c-RESTART.wfn.bak-1 into file hcn_chaincoord_c-RESTA
RT.wfn.bak-2.
Moving file hcn_chaincoord_c-RESTART.wfn into file hcn_chaincoord_c-RESTART.wfn
.bak-1.
Writing RESTART 1_5_418 to hcn_chaincoord_c-RESTART.wfn
outer SCF iter = 5 RMS gradient = 0.49E-06 energy = -86.4257039221
outer SCF loop converged in 5 iterations or 418 steps
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -86.387437588719905
-------------------------------------------------------------------------------
COLVARS INSTANTANEOUS/AVERAGE TEMPERATURE 796.03 158.46
-------------------------------------------------------------------------------
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 5
TIME [fs] = 2.500000
CONSERVED QUANTITY [hartree] = Infinity
INSTANTANEOUS AVERAGES
CPU TIME [s] = 7.26 12.38
ENERGY DRIFT PER ATOM [K] = Infinity Infinity
POTENTIAL ENERGY[hartree] = -0.863403686826E+02 -0.661276794496E+02
KINETIC ENERGY [hartree] = 0.000000000000E+00 0.190008920597E-03
TEMPERATURE [K] = 0.000 40.000
*******************************************************************************
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 24596 RUNNING AT smp-n6
= EXIT CODE: 9
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
Intel(R) MPI Library troubleshooting guide:
https://software.intel.com/node/561764
===================================================================================
EXIT CODE: 9 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-3/hcn_meta_chaincoord_kind.inp.out
RT.wfn.bak-3.
Moving file hcn_chaincoord_k-RESTART.wfn.bak-1 into file hcn_chaincoord_k-RESTA
RT.wfn.bak-2.
Moving file hcn_chaincoord_k-RESTART.wfn into file hcn_chaincoord_k-RESTART.wfn
.bak-1.
Writing RESTART 1_5_400 to hcn_chaincoord_k-RESTART.wfn
outer SCF iter = 4 RMS gradient = 0.15E-05 energy = -86.4257711707
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 0.1 0.00000437 -86.4257666756 4.50E-06
2 OT DIIS 0.80E-01 0.0 0.00004070 -86.4257181199 4.86E-05
3 OT DIIS 0.80E-01 0.0 0.00001392 -86.4257434306 -2.53E-05
4 OT DIIS 0.80E-01 0.0 0.00002414 -86.4257347354 8.70E-06
5 OT DIIS 0.80E-01 0.0 0.00004418 -86.4257737059 -3.90E-05
6 OT DIIS 0.80E-01 0.0 0.00000981 -86.4257167170 5.70E-05
7 OT DIIS 0.80E-01 0.0 0.00001186 -86.4257143234 2.39E-06
8 OT DIIS 0.80E-01 0.0 0.00000129 -86.4257114702 2.85E-06
9 OT DIIS 0.80E-01 0.0 0.00000529 -86.4257069566 4.51E-06
10 OT DIIS 0.80E-01 0.0 0.00000153 -86.4257087382 -1.78E-06
11 OT DIIS 0.80E-01 0.0 0.00000384 -86.4257063486 2.39E-06
12 OT DIIS 0.80E-01 0.0 0.00000403 -86.4257078476 -1.50E-06
13 OT DIIS 0.80E-01 0.0 0.00000236 -86.4257046895 3.16E-06
14 OT DIIS 0.80E-01 0.0 0.00000204 -86.4257082547 -3.57E-06
15 OT DIIS 0.80E-01 0.0 0.00000246 -86.4257056359 2.62E-06
16 OT DIIS 0.80E-01 0.0 0.00000101 -86.4257055861 4.99E-08
17 OT DIIS 0.80E-01 0.0 0.00000107 -86.4257039835 1.60E-06
18 OT DIIS 0.80E-01 0.0 0.00000049 -86.4257039221 6.14E-08
*** SCF run converged in 18 steps ***
Electronic density on regular grids: -80.1682402531 -70.1682402531
Core density on regular grids: 9.9910219869 -0.0089780131
Total charge density on r-space grids: -70.1772182663
Total charge density g-space grids: -44.0838193740
Overlap energy of the core charge distribution: 0.01267365727602
Self energy of the core charge distribution: -38.73701161091151
Core Hamiltonian energy: 12.22379658754584
Hartree energy: 100.57365253255533
Exchange-correlation energy: -160.49881508859420
Total energy: -86.42570392212852
Moving file hcn_chaincoord_k-RESTART.wfn.bak-2 into file hcn_chaincoord_k-RESTA
RT.wfn.bak-3.
Moving file hcn_chaincoord_k-RESTART.wfn.bak-1 into file hcn_chaincoord_k-RESTA
RT.wfn.bak-2.
Moving file hcn_chaincoord_k-RESTART.wfn into file hcn_chaincoord_k-RESTART.wfn
.bak-1.
Writing RESTART 1_5_418 to hcn_chaincoord_k-RESTART.wfn
outer SCF iter = 5 RMS gradient = 0.49E-06 energy = -86.4257039221
outer SCF loop converged in 5 iterations or 418 steps
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -86.387437588719905
-------------------------------------------------------------------------------
COLVARS INSTANTANEOUS/AVERAGE TEMPERATURE 796.03 158.46
-------------------------------------------------------------------------------
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 5
TIME [fs] = 2.500000
CONSERVED QUANTITY [hartree] = Infinity
INSTANTANEOUS AVERAGES
CPU TIME [s] = 7.69 13.02
ENERGY DRIFT PER ATOM [K] = Infinity Infinity
POTENTIAL ENERGY[hartree] = -0.863403686826E+02 -0.661276794496E+02
KINETIC ENERGY [hartree] = 0.000000000000E+00 0.190008920597E-03
TEMPERATURE [K] = 0.000 40.000
*******************************************************************************
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 25284 RUNNING AT smp-n6
= EXIT CODE: 9
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
Intel(R) MPI Library troubleshooting guide:
https://software.intel.com/node/561764
===================================================================================
EXIT CODE: 9 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-3/H2O_meta_langevin.inp.out :
Total energy: : ref = -17.16840571384963 new = -42.10041778826470
relative error : 5.92203436e-01 > numerical tolerance = 2e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-3/Au13ico_mtd.inp.out :
Total energy: : ref = -433.32356092160364 new = -525.80940910427546
relative error : 1.75892342e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-3/Au12_rmsd_AB_mtd.inp.out :
Total energy: : ref = -397.79483290645879 new = -361.37855825360293
relative error : 1.00770435e-01 > numerical tolerance = 3e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-3/Au12_rmsd_A_mtd.inp.out
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.04000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.80E-01 0.1 0.70166694 979.9023067854 9.80E+02
2 OT LS 0.12E-01 0.0 2766.2647168059
3 OT CG 0.12E-01 0.0 0.82038051 1183.0112267633 2.03E+02
Leaving inner SCF loop after reaching 3 steps.
Electronic density on regular grids: 37.4992600980 169.4992600980
Core density on regular grids: 131.9999999998 -0.0000000002
Total charge density on r-space grids: 169.4992600978
Total charge density g-space grids: 270.8886596037
Overlap energy of the core charge distribution: 0.00000047206232
Self energy of the core charge distribution: -694.24006382317145
Core Hamiltonian energy: 275.56301800789481
Hartree energy: 1879.61405295300756
Exchange-correlation energy: -277.92578084647528
Total energy: 1183.01122676331806
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Au 1 12.199517 -1.199517
2 Au 1 9.392364 1.607636
3 Au 1 12.997535 -1.997535
4 Au 1 9.729328 1.270672
5 Au 1 10.653484 0.346516
6 Au 1 9.558028 1.441972
7 Au 1 9.411200 1.588800
8 Au 1 13.073814 -2.073814
9 Au 1 12.341281 -1.341281
10 Au 1 10.163075 0.836925
11 Au 1 11.271704 -0.271704
12 Au 1 11.208669 -0.208669
# Total charge 132.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Au 1 11.000 -16.898 27.898
2 Au 1 11.000 -15.525 26.525
3 Au 1 11.000 3.509 7.491
4 Au 1 11.000 0.757 10.243
5 Au 1 11.000 -2.606 13.606
6 Au 1 11.000 -2.097 13.097
7 Au 1 11.000 -0.571 11.571
8 Au 1 11.000 14.224 -3.224
9 Au 1 11.000 1.275 9.725
10 Au 1 11.000 -15.068 26.068
11 Au 1 11.000 -3.954 14.954
12 Au 1 11.000 -6.837 17.837
Total Charge 175.792
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 1555.864728777950859
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ thermostat_utils.F:1910 *
*******************************************************************************
===== Routine Calling Stack =====
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-3/H2O-tpss_lsd.inp.out :
Total energy: : ref = -34.34058398102035 new = -38.96469162253413
relative error : 1.18674304e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-sccs-3/H2O_sccs_td_cd5.inp.out :
Total energy: : ref = -17.22646320735104 new = -19.30293448855643
relative error : 1.07572830e-01 > numerical tolerance = 1.0E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-sccs-3/H2O_sccs_td_cd5_geo_opt.inp.out
SCCS| 48 4.4804+151 7.6755+153
SCCS| 49 6.0011+151 8.9818+153
SCCS| 50 7.8998+151 1.2628+154
SCCS| 51 9.5140+151 1.7453+154
SCCS| 52 1.0517+152 2.0187+154
SCCS| 53 1.0727+152 2.0217+154
SCCS| 54 1.0213+152 1.8067+154
SCCS| 55 1.0213+152 1.7841+154
SCCS| 56 1.2912+152 1.9697+154
SCCS| 57 1.7430+152 2.6732+154
SCCS| 58 2.1899+152 3.7992+154
SCCS| 59 2.5160+152 4.7869+154
SCCS| 60 2.6626+152 5.0450+154
SCCS| 61 2.6097+152 4.8590+154
SCCS| 62 2.4670+152 3.9889+154
SCCS| 63 2.8079+152 4.7520+154
SCCS| 64 3.7782+152 5.6875+154
SCCS| 65 4.9444+152 7.9483+154
SCCS| 66 5.9150+152 1.0925+155
SCCS| 67 6.4993+152 1.2466+155
SCCS| 68 6.5899+152 1.2422+155
SCCS| 69 6.2514+152 1.0903+155
SCCS| 70 6.3489+152 1.1115+155
SCCS| 71 8.1304+152 1.2276+155
SCCS| 72 1.0945+153 1.6779+155
SCCS| 73 1.3656+153 2.3946+155
SCCS| 74 1.5591+153 2.9741+155
SCCS| 75 1.6397+153 3.0953+155
SCCS| 76 1.5989+153 2.9604+155
SCCS| 77 1.5178+153 2.5014+155
SCCS| 78 1.7615+153 2.9397+155
SCCS| 79 2.3782+153 3.5972+155
SCCS| 80 3.0931+153 5.0111+155
SCCS| 81 3.6756+153 6.8299+155
SCCS| 82 4.0143+153 7.6885+155
SCCS| 83 4.0466+153 7.6255+155
SCCS| 84 3.8266+153 6.5689+155
SCCS| 85 3.9526+153 6.9188+155
SCCS| 86 5.1193+153 7.6446+155
SCCS| 87 6.8687+153 1.0593+156
SCCS| 88 8.5114+153 1.5073+156
SCCS| 89 9.6559+153 1.8458+156
SCCS| 90 1.0092+154 1.8968+156
SCCS| 91 9.7923+153 1.8013+156
SCCS| 92 9.3532+153 1.5671+156
SCCS| 93 1.1060+154 1.8169+156
SCCS| 94 1.4966+154 2.2724+156
SCCS| 95 1.9338+154 3.1798+156
SCCS| 96 2.2827+154 4.2651+156
SCCS| 97 2.4781+154 4.7369+156
SCCS| 98 2.4837+154 4.6760+156
SCCS| 99 2.3430+154 3.9502+156
SCCS| 100 2.4637+154 4.3027+156
SCCS| Maximum number of SCCS iterations reached
SCCS| Iteration cycle did not converge in 100 steps
SCCS|
SCCS| Polarisation charge *************************
SCCS| Hartree energy of the solute only [Hartree] 31.694035022217
SCCS| Hartree energy of solute and solvent [Hartree] NaN
SCCS| Polarisation energy [Hartree] *************************
SCCS| [kcal/mol] ********************
SCCS| Makov-Payne correction [Hartree] -14.277982333676
SCCS| [kcal/mol] -8959.569
SCCS| Cavitation energy [Hartree] 0.000000000000
SCCS| [kcal/mol] 0.000
SCCS| Dispersion free energy [Hartree] 0.000000000000
SCCS| [kcal/mol] 0.000
SCCS| Repulsion free energy [Hartree] 0.000000000000
SCCS| [kcal/mol] 0.000
Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
{ 0, 0}: On entry to
DSTEQR parameter number -11 had an illegal value
Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
{ 1, 1}: On entry to
DSTEQR parameter number -10 had an illegal value
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 27376 RUNNING AT smp-n6
= EXIT CODE: 9
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
Intel(R) MPI Library troubleshooting guide:
https://software.intel.com/node/561764
===================================================================================
EXIT CODE: 9 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-5/si8_pmix.inp.out :
Total energy: : ref = -31.292343006469419 new = 1991771728.35571026802063
relative error : 1.00000002e+00 > numerical tolerance = 7e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-5/si8_kerker.inp.out :
Total energy: : ref = -31.152242948509159 new = 11761.34876442269524
relative error : 1.00264870e+00 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-5/si8_pulay.inp.out :
Total energy: : ref = -31.160585460161109 new = 55.86563149188675
relative error : 1.55777738e+00 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-5/si8_broy.inp.out :
Total energy: : ref = -31.148630076168342 new = -7.35039103353960
relative error : 3.23768340e+00 > numerical tolerance = 7e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-5/si8_pulay_md.inp.out :
Total energy: : ref = -31.16148751725105 new = 62564453.85532501339912
relative error : 1.00000050e+00 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-5/si8_pulay_skip.inp.out :
Total energy: : ref = -31.161454050888501 new = 5633.13521508178019
relative error : 1.00553181e+00 > numerical tolerance = 5e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-5/si8_pulay_reduce.inp.out :
Total energy: : ref = -31.160585460160672 new = 55.86563149189040
relative error : 1.55777738e+00 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-5/si8_pulay_restore.inp.out :
Total energy: : ref = -31.160585460161009 new = 55.86563149188675
relative error : 1.55777738e+00 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-5/si8_pulay_inverse.inp.out :
Total energy: : ref = -31.160585460160981 new = 55.86563149188508
relative error : 1.55777738e+00 > numerical tolerance = 9e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-5/si8_pulay_inv_dbcsr.inp.out :
Total energy: : ref = -31.16058546015924 new = 55.86563149977848
relative error : 1.55777738e+00 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-5/si8_pulay_off.inp.out :
Total energy: : ref = -33.01431207828869 new = 50.52540653612109
relative error : 1.65342002e+00 > numerical tolerance = 5e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-5/si8_pmix_nosmear_mocubes.inp.out :
Total energy: : ref = -31.18760296982239 new = 1991033130.78157544136047
relative error : 1.00000002e+00 > numerical tolerance = 5e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-5/si8_pulay_mocubes.inp.out :
Total energy: : ref = -31.16058546016065 new = 55.86563149188675
relative error : 1.55777738e+00 > numerical tolerance = 5e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-5/si7c_kerker_test4.inp.out :
Total energy: : ref = -32.89092890918074 new = 560.24442063268293
relative error : 1.05870818e+00 > numerical tolerance = 5e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-5/si7c_kerker_test4_nopmix.inp.out :
Total energy: : ref = -32.96309487108195 new = -83.86245130743468
relative error : 6.06938572e-01 > numerical tolerance = 5e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-5/si7c_pulay_gapw.inp.out :
Total energy: : ref = -32.83710556023730 new = -83.35732193015610
relative error : 6.06068132e-01 > numerical tolerance = 5e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-5/si7c_broy_gapw.inp.out :
Total energy: : ref = -32.76991775855248 new = -83.47424768409876
relative error : 6.07424821e-01 > numerical tolerance = 5e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-5/si7c_broy_gapw_a04_atomic.inp.out :
Total energy: : ref = -32.83664474506033 new = -78.24328050719910
relative error : 5.80326329e-01 > numerical tolerance = 5e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-5/si7c_broy_gapw_a04_restart.inp.out :
Total energy: : ref = -32.83833607502124 new = -82.63251640313091
relative error : 6.02597894e-01 > numerical tolerance = 5e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-5/si7c_broy_gapw_a04_nopmix.inp.out :
Total energy: : ref = -32.84202168871438 new = -77.33130526792829
relative error : 5.75307548e-01 > numerical tolerance = 5e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx/H2O-hfx-1.inp.out :
Total energy: : ref = -75.88215402262148 new = -83.83664320552944
relative error : 9.48808168e-02 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx/H2O-hfx-2.inp.out :
Total energy: : ref = -75.88215402262149 new = -83.83664320552941
relative error : 9.48808168e-02 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx/H2O-hfx-3.inp.out :
Total energy: : ref = -75.90339017119409 new = -94.41710409085655
relative error : 1.96084323e-01 > numerical tolerance = 6e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx/CH-hfx-md.inp.out :
POTENTIAL ENERGY : ref = -0.382647034597E+02 new = -0.244734122372E+02
relative error : 5.63521388e-01 > numerical tolerance = 1e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx/CH-hfx-md-2.inp.out :
POTENTIAL ENERGY : ref = -38.26470346 new = -0.244733978827E+02
relative error : 5.63522305e-01 > numerical tolerance = 1e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx/H2O_pw.inp.out :
PW exchange energy : ref = -3.7204188635 new = -0.0000470534
relative error : 7.90670134e+04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx/4H2O-disk.inp.out :
Total energy: : ref = -301.75610687334358 new = -370.63060569197262
relative error : 1.85830576e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx/4H2O-mix-disk-ram.inp.out :
Total energy: : ref = -301.75610687334415 new = -370.63060569197262
relative error : 1.85830576e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp.out :
Total energy: : ref = -301.75610687334415 new = -370.63060569197262
relative error : 1.85830576e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx/H2O-hfx-emd.inp.out
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 2.42
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0
HFX_MEM_INFO| Size of buffers [MiB]: 0
HFX_MEM_INFO| Number of periodic image cells considered: 81
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 99
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 135199836
HFX_MEM_INFO| Number of sph. DERIV's calculated: 1072572
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 1072572
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 4
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor DERIV's RAM: 2.21
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -37.177361714521439
Information at iteration step: 1
Total electronic density (r-space): -7.0395337751 0.9604662249
Total energy: -37.43372498702792
Energy difference to previous iteration step: 0.00043381326635
Convergence: 0.180509E+00
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -37.182181391900869
Information at iteration step: 2
Total electronic density (r-space): -7.0527023994 0.9472976006
Total energy: -37.17736171452144
Energy difference to previous iteration step: 0.25636327250648
Convergence: 0.712748E-02
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -37.184192134791147
Information at iteration step: 3
Total electronic density (r-space): -7.0522159649 0.9477840351
Total energy: -37.18218139190087
Energy difference to previous iteration step: -0.00481967737943
Convergence: 0.434901E-03
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -37.184303857550915
Information at iteration step: 4
Total electronic density (r-space): -7.0520685346 0.9479314654
Total energy: -37.18419213479115
Energy difference to previous iteration step: -0.00201074289028
Convergence: 0.373354E-04
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -37.184302306205332
Information at iteration step: 5
Total electronic density (r-space): -7.0520607820 0.9479392180
Total energy: -37.18430385755092
Energy difference to previous iteration step: -0.00011172275977
Convergence: 0.347626E-05
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -37.184301456795019
Information at iteration step: 6
Total electronic density (r-space): -7.0520612690 0.9479387310
Total energy: -37.18430230620533
Energy difference to previous iteration step: 0.00000155134558
Convergence: 0.283921E-06
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -37.184301379983708
Information at iteration step: 7
Total electronic density (r-space): -7.0520613618 0.9479386382
Total energy: -37.18430145679502
Energy difference to previous iteration step: 0.00000084941031
Convergence: 0.260821E-07
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx/H2O-hfx-emd-restart.inp.out
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 2.91
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0
HFX_MEM_INFO| Size of buffers [MiB]: 0
HFX_MEM_INFO| Number of periodic image cells considered: 81
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 97
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 139604736
HFX_MEM_INFO| Number of sph. DERIV's calculated: 1072572
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 1072572
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 4
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor DERIV's RAM: 2.19
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -36.536191913553594
Information at iteration step: 1
Total electronic density (r-space): -7.0854995270 0.9145004730
Total energy: -36.69947775149584
Energy difference to previous iteration step: 0.00039269869391
Convergence: 0.188563E+00
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -36.548373232430592
Information at iteration step: 2
Total electronic density (r-space): -7.0916028069 0.9083971931
Total energy: -36.53619191355359
Energy difference to previous iteration step: 0.16328583794225
Convergence: 0.473653E-02
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -36.549886538741852
Information at iteration step: 3
Total electronic density (r-space): -7.0911216254 0.9088783746
Total energy: -36.54837323243059
Energy difference to previous iteration step: -0.01218131887700
Convergence: 0.285601E-03
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -36.549931713479729
Information at iteration step: 4
Total electronic density (r-space): -7.0910230309 0.9089769691
Total energy: -36.54988653874185
Energy difference to previous iteration step: -0.00151330631126
Convergence: 0.269719E-04
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -36.549927992898901
Information at iteration step: 5
Total electronic density (r-space): -7.0910198534 0.9089801466
Total energy: -36.54993171347973
Energy difference to previous iteration step: -0.00004517473788
Convergence: 0.263103E-05
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -36.549927251808931
Information at iteration step: 6
Total electronic density (r-space): -7.0910204377 0.9089795623
Total energy: -36.54992799289890
Energy difference to previous iteration step: 0.00000372058083
Convergence: 0.222468E-06
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -36.549927194115405
Information at iteration step: 7
Total electronic density (r-space): -7.0910205089 0.9089794911
Total energy: -36.54992725180893
Energy difference to previous iteration step: 0.00000074108997
Convergence: 0.251791E-07
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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POTENTIAL ENERGY : ref = -0.154149024935E+02 new = -0.379942402676E+02
relative error : 5.94283176e-01 > numerical tolerance = 1.0E-14
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2 P_Mix/Diag. 0.40E+00 0.0 1.23834994 -37.1961580770 -2.20E+00
3 P_Mix/Diag. 0.40E+00 0.0 1.16300731 -38.7570827215 -1.56E+00
4 P_Mix/Diag. 0.40E+00 0.0 1.13092749 -39.8077199763 -1.05E+00
5 P_Mix/Diag. 0.40E+00 0.0 1.05181799 -40.4949591360 -6.87E-01
6 P_Mix/Diag. 0.40E+00 0.0 0.94834308 -40.9373215758 -4.42E-01
7 P_Mix/Diag. 0.40E+00 0.0 0.83666170 -41.2196965574 -2.82E-01
8 P_Mix/Diag. 0.40E+00 0.0 0.72672042 -41.3994214889 -1.80E-01
9 P_Mix/Diag. 0.40E+00 0.0 0.62401807 -41.5139595383 -1.15E-01
10 P_Mix/Diag. 0.40E+00 0.0 0.53119235 -41.5873058187 -7.33E-02
11 P_Mix/Diag. 0.40E+00 0.0 0.44914189 -41.6346465209 -4.73E-02
12 P_Mix/Diag. 0.40E+00 0.0 0.37775599 -41.6655289946 -3.09E-02
13 P_Mix/Diag. 0.40E+00 0.0 0.31716174 -41.6859389014 -2.04E-02
14 P_Mix/Diag. 0.40E+00 0.0 0.26797915 -41.6996302751 -1.37E-02
15 P_Mix/Diag. 0.40E+00 0.0 0.22569570 -41.7089648804 -9.33E-03
16 P_Mix/Diag. 0.40E+00 0.0 0.18957812 -41.7154370490 -6.47E-03
17 P_Mix/Diag. 0.40E+00 0.0 0.15888921 -41.7200000454 -4.56E-03
18 P_Mix/Diag. 0.40E+00 0.0 0.13292504 -41.7232684610 -3.27E-03
19 P_Mix/Diag. 0.40E+00 0.0 0.11103585 -41.7256436759 -2.38E-03
20 P_Mix/Diag. 0.40E+00 0.0 0.09263587 -41.7273917597 -1.75E-03
21 DIIS/Diag. 0.20E-02 0.0 0.18426165 -41.7286920182 -1.30E-03
22 P_Mix/Diag. 0.40E+00 0.0 0.00079687 -41.7325567882 -3.86E-03
23 DIIS/Diag. 0.68E-04 0.0 0.00111202 -41.7325653873 -8.60E-06
24 DIIS/Diag. 0.12E-03 0.0 0.00085957 -41.7325596015 5.79E-06
25 DIIS/Diag. 0.19E-03 0.0 0.00033716 -41.7325940623 -3.45E-05
26 DIIS/Diag. 0.16E-03 0.0 0.00017547 -41.7325729533 2.11E-05
27 DIIS/Diag. 0.18E-03 0.0 0.00228231 -41.7325805965 -7.64E-06
28 DIIS/Diag. 0.56E-05 0.0 0.00004661 -41.7324972940 8.33E-05
29 DIIS/Diag. 0.41E-05 0.0 0.00002224 -41.7324945552 2.74E-06
30 DIIS/Diag. 0.20E-05 0.0 0.00001892 -41.7324940588 4.96E-07
31 DIIS/Diag. 0.32E-06 0.0 0.00000218 -41.7324950095 -9.51E-07
32 DIIS/Diag. 0.16E-06 0.0 0.00000133 -41.7324951450 -1.35E-07
33 DIIS/Diag. 0.11E-06 0.0 0.00000040 -41.7324952161 -7.11E-08
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -3.5556079176 4.4443920824
Core density on regular grids: 7.9999999998 -0.0000000002
Total charge density on r-space grids: 4.4443920822
Total charge density g-space grids: -8.1595375945
Overlap energy of the core charge distribution: 0.00000008696883
Self energy of the core charge distribution: -43.83289054591484
Core Hamiltonian energy: 3.19348914841088
Hartree energy: 1.01348535888940
Exchange-correlation energy: 0.00000000000000
Hartree-Fock Exchange energy: -2.10657926448437
Total energy: -41.73249521613010
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 O 1 2.648534 3.351466
2 H 2 2.731075 -1.731075
3 H 2 2.620391 -1.620391
# Total charge 8.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 O 1 6.000 3.504 2.496
2 H 2 1.000 -0.149 1.149
3 H 2 1.000 -0.200 1.200
Total Charge 4.845
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -41.732495216130104
Atom Potential energy
1 -44.5389407714
2 -1.4656009509
3 -1.3099070548
Potential energy (Atomic): -47.3144487771302
Potential energy (Total) : -41.7324952161301
Difference : 5.5819535610001
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ force_env_methods.F:387 *
*******************************************************************************
===== Routine Calling Stack =====
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 1.52
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0
HFX_MEM_INFO| Size of buffers [MiB]: 0
HFX_MEM_INFO| Number of periodic image cells considered: 81
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 94
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 123059292
HFX_MEM_INFO| Number of sph. DERIV's calculated: 505500
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 505500
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 3
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor DERIV's RAM: 1.67
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -32.812331836237597
Information at iteration step: 1
Total electronic density (r-space): -10.2661304213 -2.2661304213
Total energy: -31.53855392500720
Energy difference to previous iteration step: -0.00081048700250
Convergence: 0.617692E+01
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -33.039557838383260
Information at iteration step: 2
Total electronic density (r-space): -9.9551813393 -1.9551813393
Total energy: -32.81233183623760
Energy difference to previous iteration step: -1.27377791123039
Convergence: 0.101068E+01
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -33.047910892898798
Information at iteration step: 3
Total electronic density (r-space): -9.9442074599 -1.9442074599
Total energy: -33.03955783838326
Energy difference to previous iteration step: -0.22722600214566
Convergence: 0.119437E+00
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -33.045444660969629
Information at iteration step: 4
Total electronic density (r-space): -9.9476282546 -1.9476282546
Total energy: -33.04791089289880
Energy difference to previous iteration step: -0.00835305451554
Convergence: 0.877983E-02
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -33.045223460558567
Information at iteration step: 5
Total electronic density (r-space): -9.9479335055 -1.9479335055
Total energy: -33.04544466096963
Energy difference to previous iteration step: 0.00246623192917
Convergence: 0.176782E-02
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -33.045236707426831
Information at iteration step: 6
Total electronic density (r-space): -9.9479134479 -1.9479134479
Total energy: -33.04522346055857
Energy difference to previous iteration step: 0.00022120041106
Convergence: 0.476274E-04
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -33.045240024689079
Information at iteration step: 7
Total electronic density (r-space): -9.9479086796 -1.9479086796
Total energy: -33.04523670742683
Energy difference to previous iteration step: -0.00001324686826
Convergence: 0.190613E-04
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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NS sqrt iter 4 1.00000000 0.218E+00 0.002 1.866
NS sqrt iter 5 1.00000000 0.386E-01 0.002 1.851
NS sqrt iter 6 1.00000000 0.339E-03 0.002 1.871
NS sqrt iter 7 1.00000000 0.371E-09 0.002 1.384
Final NS sqrt iter 7 1.00000000 0.434E-10
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 52
Total number of matrix elements: 1803
Average number of particle pairs: 5
Maximum number of particle pairs: 17
Average number of matrix element: 151
Maximum number of matrix elements: 1183
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 6
Percentage non-zero blocks: 100.00
Average number of blocks per CPU: 1
Maximum number of blocks per CPU: 2
Average number of matrix elements per CPU: 24
Maximum number of matrix elements per CPU: 179
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 102
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 8291001
HFX_MEM_INFO| Number of sph. ERI's calculated: 42125
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 42125
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 1.52
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0
HFX_MEM_INFO| Size of buffers [MiB]: 0
HFX_MEM_INFO| Number of periodic image cells considered: 81
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 103
Information at iteration step: 1
Total electronic density (r-space): -19.1627767370 -11.1627767370
Total energy: -22.82538803743961
Energy difference to initial state: -0.33986376171987
Convergence: 0.105941E+01
Information at iteration step: 2
Total electronic density (r-space): -19.1716857069 -11.1716857069
Total energy: -22.83736178317290
Energy difference to initial state: -0.01197374573330
Convergence: 0.577164E-01
Information at iteration step: 3
Total electronic density (r-space): -19.1730718780 -11.1730718780
Total energy: -22.83701371262509
Energy difference to initial state: 0.00034807054781
Convergence: 0.269964E-02
Information at iteration step: 4
Total electronic density (r-space): -19.1731019055 -11.1731019055
Total energy: -22.83712625912104
Energy difference to initial state: -0.00011254649594
Convergence: 0.264212E-03
Information at iteration step: 5
Total electronic density (r-space): -19.1730892706 -11.1730892706
Total energy: -22.83715226841510
Energy difference to initial state: -0.00002600929406
Convergence: 0.280843E-04
Information at iteration step: 6
Total electronic density (r-space): -19.1730877884 -11.1730877884
Total energy: -22.83715410461147
Energy difference to initial state: -0.00000183619638
Convergence: 0.232653E-05
Information at iteration step: 7
Total electronic density (r-space): -19.1730877600 -11.1730877600
Total energy: -22.83715408704840
Energy difference to initial state: 0.00000001756307
Convergence: 0.231511E-06
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
2 run_propagation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 98
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 8291001
HFX_MEM_INFO| Number of sph. ERI's calculated: 42125
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 42125
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 1.52
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0
HFX_MEM_INFO| Size of buffers [MiB]: 0
HFX_MEM_INFO| Number of periodic image cells considered: 81
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 98
*** WARNING in ls_matrix_exp.F:506 :: BCH method did not converge ***
*** WARNING in ls_matrix_exp.F:506 :: BCH method did not converge ***
Information at iteration step: 1
Total electronic density (r-space): -19.1627767303 -11.1627767303
Total energy: -22.82538804576759
Energy difference to initial state: -0.33986377004785
Convergence: 0.105941E+01
*** WARNING in ls_matrix_exp.F:506 :: BCH method did not converge ***
Information at iteration step: 2
Total electronic density (r-space): -19.1716857002 -11.1716857002
Total energy: -22.83736179175457
Energy difference to initial state: -0.01197374598698
Convergence: 0.577164E-01
*** WARNING in ls_matrix_exp.F:506 :: BCH method did not converge ***
Information at iteration step: 3
Total electronic density (r-space): -19.1730718714 -11.1730718714
Total energy: -22.83701372122914
Energy difference to initial state: 0.00034807052543
Convergence: 0.269964E-02
*** WARNING in ls_matrix_exp.F:506 :: BCH method did not converge ***
Information at iteration step: 4
Total electronic density (r-space): -19.1731018989 -11.1731018989
Total energy: -22.83712626772910
Energy difference to initial state: -0.00011254649996
Convergence: 0.264212E-03
*** WARNING in ls_matrix_exp.F:506 :: BCH method did not converge ***
Information at iteration step: 5
Total electronic density (r-space): -19.1730892640 -11.1730892640
Total energy: -22.83715227702342
Energy difference to initial state: -0.00002600929432
Convergence: 0.280843E-04
*** WARNING in ls_matrix_exp.F:506 :: BCH method did not converge ***
Information at iteration step: 6
Total electronic density (r-space): -19.1730877818 -11.1730877818
Total energy: -22.83715411321972
Energy difference to initial state: -0.00000183619630
Convergence: 0.232653E-05
*** WARNING in ls_matrix_exp.F:506 :: BCH method did not converge ***
Information at iteration step: 7
Total electronic density (r-space): -19.1730877534 -11.1730877534
Total energy: -22.83715409565669
Energy difference to initial state: 0.00000001756304
Convergence: 0.231511E-06
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
2 run_propagation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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BCH converged after 20 steps
BCH converged after 20 steps
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 128338524
HFX_MEM_INFO| Number of sph. DERIV's calculated: 505500
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 505500
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 3
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor DERIV's RAM: 1.63
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -22.822477952877630
Information at iteration step: 1
Total electronic density (r-space): -18.2295457227 -10.2295457227
Total energy: -22.81327935753092
Energy difference to previous iteration step: -0.00191463646589
Convergence: 0.145227E-01
BCH converged after 20 steps
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -22.823352812706396
Information at iteration step: 2
Total electronic density (r-space): -18.2285055324 -10.2285055324
Total energy: -22.82247795287763
Energy difference to previous iteration step: -0.00919859534671
Convergence: 0.170621E-02
BCH converged after 20 steps
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -22.823415305519386
Information at iteration step: 3
Total electronic density (r-space): -18.2284620494 -10.2284620494
Total energy: -22.82335281270640
Energy difference to previous iteration step: -0.00087485982877
Convergence: 0.800997E-04
BCH converged after 20 steps
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -22.823417748861949
Information at iteration step: 4
Total electronic density (r-space): -18.2284615050 -10.2284615050
Total energy: -22.82341530551939
Energy difference to previous iteration step: -0.00006249281299
Convergence: 0.334297E-05
BCH converged after 20 steps
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -22.823417688578658
Information at iteration step: 5
Total electronic density (r-space): -18.2284615815 -10.2284615815
Total energy: -22.82341774886195
Energy difference to previous iteration step: -0.00000244334256
Convergence: 0.319327E-06
BCH converged after 20 steps
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -22.823417675227581
Information at iteration step: 6
Total electronic density (r-space): -18.2284615880 -10.2284615880
Total energy: -22.82341768857866
Energy difference to previous iteration step: 0.00000006028329
Convergence: 0.279144E-07
BCH converged after 20 steps
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -22.823417674745730
Information at iteration step: 7
Total electronic density (r-space): -18.2284615882 -10.2284615882
Total energy: -22.82341767522758
Energy difference to previous iteration step: 0.00000001335108
Convergence: 0.248104E-08
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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POTENTIAL ENERGY : ref = -0.167496522883E+02 new = -0.268091440047E+02
relative error : 3.75226144e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_nve.inp.out :
POTENTIAL ENERGY : ref = -0.118520798627E+03 new = -0.119239218817E+03
relative error : 6.02503268e-03 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_nve_r.inp.out :
POTENTIAL ENERGY : ref = -0.118527186788E+03 new = -0.119242245103E+03
relative error : 5.99668611e-03 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_nvt.inp.out :
POTENTIAL ENERGY : ref = -0.118491617892E+03 new = -0.119211743692E+03
relative error : 6.04072869e-03 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_nvt_res.inp.out :
POTENTIAL ENERGY : ref = -0.118452233677E+03 new = -0.119165321131E+03
relative error : 5.98401823e-03 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_nvt_res_2.inp.out :
POTENTIAL ENERGY : ref = -0.118456366184E+03 new = -0.119177901073E+03
relative error : 6.05426746e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_npti_b.inp.out :
POTENTIAL ENERGY : ref = -0.118474601750E+03 new = -0.119206043775E+03
relative error : 6.13594749e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_npti.inp.out :
POTENTIAL ENERGY : ref = -0.118479980258E+03 new = -0.119209466776E+03
relative error : 6.11936734e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_npt300.inp.out :
POTENTIAL ENERGY : ref = -0.118480543474E+03 new = -0.119206143152E+03
relative error : 6.08693192e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_npt_msd.inp.out :
POTENTIAL ENERGY : ref = -0.118500766505E+03 new = -0.119218532728E+03
relative error : 6.02059266e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_nvt-1.inp.out :
POTENTIAL ENERGY : ref = -0.148187064345E+02 new = -0.149093708028E+02
relative error : 6.08103249e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_nvt.inp.out :
POTENTIAL ENERGY : ref = -0.148123953364E+02 new = -0.149030467702E+02
relative error : 6.08274504e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_nvt_0.inp.out :
POTENTIAL ENERGY : ref = -0.400382176035E+00 new = -0.210438045415E+01
relative error : 8.09738693e-01 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_nvt_1.inp.out :
POTENTIAL ENERGY : ref = -0.709095213213E+01 new = -0.872466515573E+01
relative error : 1.87252232e-01 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_nvt_2.inp.out :
POTENTIAL ENERGY : ref = -0.708697516574E+01 new = -0.872466515573E+01
relative error : 1.87708062e-01 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_nvt_3.inp.out :
POTENTIAL ENERGY : ref = -0.707933127356E+01 new = -0.872466515573E+01
relative error : 1.88584187e-01 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_nvt_4.inp.out :
POTENTIAL ENERGY : ref = -0.708325654905E+01 new = -0.872466515573E+01
relative error : 1.88134281e-01 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_nvt_shnose.inp.out :
POTENTIAL ENERGY : ref = -0.118490839488E+03 new = -0.119210738422E+03
relative error : 6.03887656e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_nvt_shnose_r.inp.out :
POTENTIAL ENERGY : ref = -0.118456979583E+03 new = -0.119171853917E+03
relative error : 5.99868434e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp.out :
POTENTIAL ENERGY : ref = -0.118480159371E+03 new = -0.119202064407E+03
relative error : 6.05614542e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_nvt_shnose_c.inp.out :
POTENTIAL ENERGY : ref = -0.118482609833E+03 new = -0.119202874082E+03
relative error : 6.04233962e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_nvt_shnosemass.inp.out :
POTENTIAL ENERGY : ref = -0.118480159371E+03 new = -0.119202064407E+03
relative error : 6.05614542e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_nvt_shnosemass_r.inp.out :
POTENTIAL ENERGY : ref = -0.118439337147E+03 new = -0.119154408347E+03
relative error : 6.00121481e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_nve_shnose.inp.out :
POTENTIAL ENERGY : ref = -0.118486599707E+03 new = -0.119204762355E+03
relative error : 6.02461373e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_nvt_tkind.inp.out :
POTENTIAL ENERGY : ref = -0.118491617892E+03 new = -0.119211743692E+03
relative error : 6.04072869e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_nvt_tkind_1.inp.out :
POTENTIAL ENERGY : ref = -0.118491617892E+03 new = -0.119211743692E+03
relative error : 6.04072869e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp.out :
POTENTIAL ENERGY : ref = -0.118475372005E+03 new = -0.119198752215E+03
relative error : 6.06868945e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp.out :
POTENTIAL ENERGY : ref = -0.118490839488E+03 new = -0.119210738422E+03
relative error : 6.03887656e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp.out :
POTENTIAL ENERGY : ref = -0.118434129293E+03 new = -0.119149545527E+03
relative error : 6.00435554e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_npe_1.inp.out :
POTENTIAL ENERGY : ref = -0.118520483143E+03 new = -0.119253473266E+03
relative error : 6.14648868e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_npe_2.inp.out :
POTENTIAL ENERGY : ref = -0.118483192177E+03 new = -0.119214455014E+03
relative error : 6.13401149e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_npe_2res.inp.out :
POTENTIAL ENERGY : ref = -0.118447611436E+03 new = -0.119195785835E+03
relative error : 6.27685277e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_npe_3.inp.out :
POTENTIAL ENERGY : ref = -0.118512674801E+03 new = -0.119241102222E+03
relative error : 6.10886186e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_npe_4.inp.out :
POTENTIAL ENERGY : ref = -0.118512945670E+03 new = -0.119237794322E+03
relative error : 6.07901761e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_npe_5.inp.out :
POTENTIAL ENERGY : ref = -0.118481755547E+03 new = -0.119210051369E+03
relative error : 6.10934912e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_npe_6.inp.out :
POTENTIAL ENERGY : ref = -0.118483273824E+03 new = -0.119217521133E+03
relative error : 6.15888757e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_nve_vdt.inp.out :
POTENTIAL ENERGY : ref = -0.118528714746E+03 new = -0.119244797168E+03
relative error : 6.00514604e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp.out :
POTENTIAL ENERGY : ref = -0.118525319398E+03 new = -0.119243907171E+03
relative error : 6.02620117e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_npt_vdt.inp.out :
POTENTIAL ENERGY : ref = -0.118264970082E+03 new = -0.119025085576E+03
relative error : 6.38617893e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp.out :
POTENTIAL ENERGY : ref = -0.117998080269E+03 new = -0.118858039149E+03
relative error : 7.23517640e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_nve_dsc.inp.out :
POTENTIAL ENERGY : ref = -0.117674397581E+03 new = -0.118406736551E+03
relative error : 6.18494345e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_npt_dsc.inp.out :
POTENTIAL ENERGY : ref = -0.118068236454E+03 new = -0.118817698185E+03
relative error : 6.30766075e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_nve_zbl.inp.out :
POTENTIAL ENERGY : ref = -0.118482304333E+03 new = -0.119201225665E+03
relative error : 6.03115721e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/uo2_shell_nve_cascade.inp.out :
POTENTIAL ENERGY : ref = -0.118497693908E+03 new = -0.119219809791E+03
relative error : 6.05701254e-03 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/UO2-4x4x4-autofit.inp.out :
ENERGY| Total FORCE_EVAL : ref = -948.24095020004961 new = -948.482707480310182
relative error : 2.54888443e-04 > numerical tolerance = 1E-12
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp.out :
POTENTIAL ENERGY : ref = -0.774510363915E+02 new = -0.774705800561E+02
relative error : 2.52272083e-04 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/UO2-2x2x2-coord-0.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.461096471996356 new = -77.479419074250416
relative error : 2.36483475e-04 > numerical tolerance = 2e-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/UO2-2x2x2-coord-1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.461096471996356 new = -77.479419074250416
relative error : 2.36483475e-04 > numerical tolerance = 2e-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/UO2-2x2x2-coord-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.461096471996385 new = -77.479419074251183
relative error : 2.36483475e-04 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/UO2-2x2x2-coord-3.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.461096471996257 new = -77.479419074250487
relative error : 2.36483475e-04 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.461096482422832 new = -77.479419081565609
relative error : 2.36483435e-04 > numerical tolerance = 4e-14
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mom-2/h2o_pbe0_admm-none_gs.inp.out :
Total energy: : ref = -17.249537264984799 new = -236.06795579741114
relative error : 9.26929781e-01 > numerical tolerance = 1.0E-06
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_s1.inp.out :
Total energy: : ref = -16.944602915042481 new = -234.30764280201470
relative error : 9.27682244e-01 > numerical tolerance = 1.0E-06
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_s2.inp.out :
Total energy: : ref = -16.857002061449730 new = -239.34899968529922
relative error : 9.29571454e-01 > numerical tolerance = 1.0E-06
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mom-2/h2o_pbe0_admm-none_t1.inp.out :
Total energy: : ref = -16.956010213485037 new = -234.52595204977982
relative error : 9.27700922e-01 > numerical tolerance = 1.0E-06
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_t2.inp.out :
Total energy: : ref = -16.877327751521978 new = -225.79053266888414
relative error : 9.25252279e-01 > numerical tolerance = 1.0E-06
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gw/G0W0_H2O_PBE0.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.137164503117223 new = -43.326830035666084
relative error : 6.04467613e-01 > numerical tolerance = 1e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gw/G0W0_H2O_PBE_ev_sc.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.10201170062685 new = -43.298304724573896
relative error : 6.05018908e-01 > numerical tolerance = 1e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gw/G0W0_H2O_PBE_ev_sc_contour_def.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.102005250323128 new = -43.298304801781740
relative error : 6.05019057e-01 > numerical tolerance = 1e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gw/G0W0_OH_PBE_ev_sc.inp.out :
ENERGY| Total FORCE_EVAL : ref = -16.449688522996048 new = -41.748148713491496
relative error : 6.05978013e-01 > numerical tolerance = 1e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gw/G0W0_H2O_PBE_ev_sc_RI_HFX.inp.out :
ENERGY| Total FORCE_EVAL : ref = -13.159626708393661 new = -41.277642521666380
relative error : 6.81192386e-01 > numerical tolerance = 1e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gw/G0W0_H2O_PBE_periodic.inp.out
*** no issue. To avoid this warning, you can (1) increase the number of ***
*** fit iterations MAX_ITER_FIT, or you can (2) increase the number of ***
*** RPA integration points (then, Sigma_c(i*omega) is more accurate) or ***
*** you can (3) decrease the fit range by setting the keyword ***
*** OMEGA_MAX_FIT (in Hartree). ***
*** WARNING in rpa_ri_gpw.F:7960 :: The fit for corrected level n = 4 ***
*** did not converge. For levels close to HOMO or LUMO, this is normally ***
*** no issue. To avoid this warning, you can (1) increase the number of ***
*** fit iterations MAX_ITER_FIT, or you can (2) increase the number of ***
*** RPA integration points (then, Sigma_c(i*omega) is more accurate) or ***
*** you can (3) decrease the fit range by setting the keyword ***
*** OMEGA_MAX_FIT (in Hartree). ***
*** WARNING in rpa_ri_gpw.F:7960 :: The fit for corrected level n = 1 ***
*** did not converge. For levels close to HOMO or LUMO, this is normally ***
*** no issue. To avoid this warning, you can (1) increase the number of ***
*** fit iterations MAX_ITER_FIT, or you can (2) increase the number of ***
*** RPA integration points (then, Sigma_c(i*omega) is more accurate) or ***
*** you can (3) decrease the fit range by setting the keyword ***
*** OMEGA_MAX_FIT (in Hartree). ***
*** WARNING in rpa_ri_gpw.F:7960 :: The fit for corrected level n = 7 ***
*** did not converge. For levels close to HOMO or LUMO, this is normally ***
*** no issue. To avoid this warning, you can (1) increase the number of ***
*** fit iterations MAX_ITER_FIT, or you can (2) increase the number of ***
*** RPA integration points (then, Sigma_c(i*omega) is more accurate) or ***
*** you can (3) decrease the fit range by setting the keyword ***
*** OMEGA_MAX_FIT (in Hartree). ***
*** WARNING in rpa_ri_gpw.F:7960 :: The fit for corrected level n = 12 ***
*** did not converge. For levels close to HOMO or LUMO, this is normally ***
*** no issue. To avoid this warning, you can (1) increase the number of ***
*** fit iterations MAX_ITER_FIT, or you can (2) increase the number of ***
*** RPA integration points (then, Sigma_c(i*omega) is more accurate) or ***
*** you can (3) decrease the fit range by setting the keyword ***
*** OMEGA_MAX_FIT (in Hartree). ***
*** WARNING in rpa_ri_gpw.F:7960 :: The fit for corrected level n = 6 ***
*** did not converge. For levels close to HOMO or LUMO, this is normally ***
*** no issue. To avoid this warning, you can (1) increase the number of ***
*** fit iterations MAX_ITER_FIT, or you can (2) increase the number of ***
*** RPA integration points (then, Sigma_c(i*omega) is more accurate) or ***
*** you can (3) decrease the fit range by setting the keyword ***
*** OMEGA_MAX_FIT (in Hartree). ***
*** WARNING in rpa_ri_gpw.F:7960 :: The fit for corrected level n = 8 ***
*** did not converge. For levels close to HOMO or LUMO, this is normally ***
*** no issue. To avoid this warning, you can (1) increase the number of ***
*** fit iterations MAX_ITER_FIT, or you can (2) increase the number of ***
*** RPA integration points (then, Sigma_c(i*omega) is more accurate) or ***
*** you can (3) decrease the fit range by setting the keyword ***
*** OMEGA_MAX_FIT (in Hartree). ***
*** WARNING in rpa_ri_gpw.F:7960 :: The fit for corrected level n = 14 ***
*** did not converge. For levels close to HOMO or LUMO, this is normally ***
*** no issue. To avoid this warning, you can (1) increase the number of ***
*** fit iterations MAX_ITER_FIT, or you can (2) increase the number of ***
*** RPA integration points (then, Sigma_c(i*omega) is more accurate) or ***
*** you can (3) decrease the fit range by setting the keyword ***
*** OMEGA_MAX_FIT (in Hartree). ***
*** WARNING in rpa_ri_gpw.F:7960 :: The fit for corrected level n = 13 ***
*** did not converge. For levels close to HOMO or LUMO, this is normally ***
*** no issue. To avoid this warning, you can (1) increase the number of ***
*** fit iterations MAX_ITER_FIT, or you can (2) increase the number of ***
*** RPA integration points (then, Sigma_c(i*omega) is more accurate) or ***
*** you can (3) decrease the fit range by setting the keyword ***
*** OMEGA_MAX_FIT (in Hartree). ***
GW quasiparticle energies
-------------------------
Molecular orbital MO energy after SCF (eV) G0W0 QP energy (eV)
1 ( occ ) *************************** NaN
2 ( occ ) *************************** NaN
3 ( occ ) *************************** NaN
4 ( occ ) *************************** NaN
5 ( vir ) *************************** NaN
6 ( vir ) *************************** NaN
7 ( vir ) *************************** NaN
8 ( vir ) *************************** NaN
9 ( vir ) *************************** NaN
10 ( vir ) *************************** NaN
11 ( vir ) *************************** NaN
12 ( vir ) *************************** NaN
13 ( vir ) *************************** NaN
14 ( vir ) *************************** NaN
GW HOMO-LUMO gap (eV) NaN
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gw/G0W0_H2O_PBE_pade.inp.out :
GW HOMO-LUMO gap (eV) : ref = 16.38 new = 14.41
relative error : 1.36710618e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rel/h2o-1.inp.out :
Total energy: : ref = -75.93975427735262 new = -53.31078722917702
relative error : 4.24472573e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rel/h2o-2.inp.out :
Total energy: : ref = -75.93978939364264 new = -53.31082196127918
relative error : 4.24472304e-01 > numerical tolerance = 1E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rel/h2o-3.inp.out :
Total energy: : ref = -75.944410994607594 new = -78.81378740137019
relative error : 3.64070361e-02 > numerical tolerance = 7e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rel/h2o-4.inp.out :
Total energy: : ref = -75.959598087794959 new = -74.05720323347370
relative error : 2.56881812e-02 > numerical tolerance = 3e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rel/h2o-5.inp.out :
Total energy: : ref = -75.51398967168370 new = -14.68188833989977
relative error : 4.14334314e+00 > numerical tolerance = 1E-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rel/Hg_rel.inp.out
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name test
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type ENERGY
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| Total number of message passing processes 12
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2643 v4 @ 3.40GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 264035296 264035296 264035296 264035296
MEMORY| MemFree 250382112 250382112 250382112 250382112
MEMORY| Buffers 373804 373804 373804 373804
MEMORY| Cached 9503128 9503128 9503128 9503128
MEMORY| Slab 1719532 1719532 1719532 1719532
MEMORY| SReclaimable 1654588 1654588 1654588 1654588
MEMORY| MemLikelyFree 261913632 261913632 261913632 261913632
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2017) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 10
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-05
max_scf 50
No outer loop optimization
step_size 5.00E-01
Number of electrons: 80
Number of occupied orbitals: 40
Number of molecular orbitals: 40
Number of orbital functions: 277
Number of independent orbital functions: 277
Extrapolation method: initial_guess
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
cp2k.popt 000000000918A621 Unknown Unknown Unknown
cp2k.popt 000000000918875B Unknown Unknown Unknown
cp2k.popt 00000000091420A4 Unknown Unknown Unknown
cp2k.popt 0000000009141EB6 Unknown Unknown Unknown
cp2k.popt 00000000090E06D9 Unknown Unknown Unknown
cp2k.popt 00000000090E8526 Unknown Unknown Unknown
libpthread-2.17.s 00007F80BF7575E0 Unknown Unknown Unknown
cp2k.popt 00000000018A0134 Unknown Unknown Unknown
cp2k.popt 00000000010B26AC Unknown Unknown Unknown
cp2k.popt 00000000007C6D6C Unknown Unknown Unknown
cp2k.popt 000000000162789F Unknown Unknown Unknown
cp2k.popt 00000000016342E2 Unknown Unknown Unknown
cp2k.popt 000000000170F5A3 Unknown Unknown Unknown
cp2k.popt 0000000000B6E9E9 Unknown Unknown Unknown
cp2k.popt 0000000000BF52C3 Unknown Unknown Unknown
cp2k.popt 0000000000953214 Unknown Unknown Unknown
cp2k.popt 000000000041349E Unknown Unknown Unknown
cp2k.popt 0000000000409F77 Unknown Unknown Unknown
cp2k.popt 0000000000408C1E Unknown Unknown Unknown
libc-2.17.so 00007F80BD8D0C05 __libc_start_main Unknown Unknown
cp2k.popt 0000000000408B29 Unknown Unknown Unknown
EXIT CODE: 174 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-analytical.inp.out :
Total energy: : ref = -7.5179808359330904 new = -8.22304288938616
relative error : 8.57422323e-02 > numerical tolerance = 8e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-numerical.inp.out :
Total energy: : ref = -7.5179808315842704 new = -8.64449556031955
relative error : 1.30315843e-01 > numerical tolerance = 9e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-qps/H2O-ADMMP-OPTX.inp.out :
Total energy: : ref = -16.85527517093382 new = 37.31215928016931
relative error : 1.45173679e+00 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-qps/H2O-ADMMS.inp.out :
Total energy: : ref = -16.85334183947312 new = 56.48304636878037
relative error : 1.29837877e+00 > numerical tolerance = 2e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-qps/H2O-ADMMQ_debug_forces.inp.out
Total charge density g-space grids: 8.0254954606
Overlap energy of the core charge distribution: 0.00000006197933
Self energy of the core charge distribution: -44.34715499673765
Core Hamiltonian energy: 26.92753742378751
Hartree energy: 28.47506296234880
Exchange-correlation energy: 65.60191840628563
Hartree-Fock Exchange energy: -6.75070656069619
Total energy: 69.90665729696744
outer SCF iter = 3 RMS gradient = 0.16E-04 energy = 69.9066572970
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 0.1 0.00001110 69.9068050949 1.48E-04
2 OT DIIS 0.80E-01 0.0 0.00001110 69.9067478726 -5.72E-05
3 OT DIIS 0.80E-01 0.0 0.00000498 69.9068014702 5.36E-05
*** SCF run converged in 3 steps ***
Electronic density on regular grids: 50.0510118971 58.0510118971
Core density on regular grids: 8.0003681785 0.0003681785
Total charge density on r-space grids: 58.0513800755
Total charge density g-space grids: 8.0254915207
Overlap energy of the core charge distribution: 0.00000006197933
Self energy of the core charge distribution: -44.34715499673765
Core Hamiltonian energy: 26.92755285655604
Hartree energy: 28.47504434007870
Exchange-correlation energy: 65.60206694350006
Hartree-Fock Exchange energy: -6.75070773517772
Total energy: 69.90680147019876
outer SCF iter = 4 RMS gradient = 0.50E-05 energy = 69.9068014702
outer SCF loop converged in 4 iterations or 18 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 O 1 6.219015 -0.219015
2 H 2 1.310409 -0.310409
3 H 2 0.470576 0.529424
# Total charge 8.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 O 1 6.000 -46.584 52.584
2 H 2 1.000 -0.731 1.731
3 H 2 1.000 -0.144 1.144
Total Charge 55.460
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 69.906852863121870
DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical)
DEBUG| 1 70.02065586 69.90685286 -56.90150036 -321.61643623
DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%]
DEBUG| 1 x -13.41036351 -229.64471727 ************ -94.16
DEBUG| 1 y 23.70096618 -131.69681457 ************ -118.00
DEBUG| 1 z -56.90150036 -321.61643623 ************ -82.31
*******************************************************************************
* ___ *
* / \ *
* [ABORT] A mismatch between analytical and numerical forces has been *
* \___/ detected. Check the implementation of the analytical force *
* | calculation *
* O/| *
* /| | *
* / \ cp2k_debug.F:293 *
*******************************************************************************
===== Routine Calling Stack =====
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-qps/O2-triplett-ADMMP-debug_forces.inp.out
Electronic density on regular grids: -405.0995575155 -393.0995575155
Core density on regular grids: 12.0299255529 0.0299255529
Total charge density on r-space grids: -393.0696319626
Total charge density g-space grids: -393.0696319626
Overlap energy of the core charge distribution: 0.00000000087293
Self energy of the core charge distribution: -83.05241415799775
Core Hamiltonian energy: 23.37586026315928
Hartree energy: 910.07436506596900
Exchange-correlation energy: 229.00099592296868
Hartree-Fock Exchange energy: -5.39754024461102
Total energy: 1074.00126685036116
outer SCF iter = 8 RMS gradient = 0.87E-01 energy = 1074.0012668504
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.1 0.65983610 1073.3928699713 -6.08E-01
2 OT DIIS 0.15E+00 0.1 0.30452902 1073.0099305087 -3.83E-01
3 OT DIIS 0.15E+00 0.1 0.22341688 1072.0549580598 -9.55E-01
4 OT DIIS 0.15E+00 0.1 0.23099916 1070.3196760507 -1.74E+00
5 OT DIIS 0.15E+00 0.1 0.09695325 1068.2452533077 -2.07E+00
6 OT DIIS 0.15E+00 0.1 0.09072306 1066.9604648981 -1.28E+00
7 OT DIIS 0.15E+00 0.1 0.12366694 1065.9661881679 -9.94E-01
8 OT SD 0.15E+00 0.1 0.13629207 1065.6615202871 -3.05E-01
9 OT SD 0.15E+00 0.1 0.05298573 1065.4748046699 -1.87E-01
10 OT DIIS 0.15E+00 0.1 0.04870161 1065.3740690367 -1.01E-01
Leaving inner SCF loop after reaching 10 steps.
Electronic density on regular grids: -403.2375968598 -391.2375968598
Core density on regular grids: 12.0299255529 0.0299255529
Total charge density on r-space grids: -391.2076713069
Total charge density g-space grids: -391.2076713069
Overlap energy of the core charge distribution: 0.00000000087293
Self energy of the core charge distribution: -83.05241415799775
Core Hamiltonian energy: 20.11369964584874
Hartree energy: 904.17233972249483
Exchange-correlation energy: 228.56161122202582
Hartree-Fock Exchange energy: -4.42116739649637
Total energy: 1065.37406903674832
outer SCF iter = 9 RMS gradient = 0.49E-01 energy = 1065.3740690367
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decomposition failed. Matrix ill conditioned ? *
* | *
* O/| *
* /| | *
* / \ cp_dbcsr_cholesky.F:119 *
*******************************************************************************
===== Routine Calling Stack =====
11 cp_dbcsr_cholesky_decompose
10 qs_ot_get_derivative
9 ot_mini
8 ot_scf_mini
7 qs_scf_loop_do_ot
6 qs_scf_new_mos
5 scf_env_do_scf_inner_loop
4 scf_env_do_scf
3 qs_energies
2 qs_forces
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-qps/O2-triplett-ADMMS.inp.out :
Total energy: : ref = -31.21968910682203 new = -46.89002239583856
relative error : 3.34193342e-01 > numerical tolerance = 1e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-qps/H2O-ADMMS-OPTX.inp.out :
Total energy: : ref = -16.85655784132832 new = 56.20966772996934
relative error : 1.29988716e+00 > numerical tolerance = 1e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-sccs-1/H2O_sccs_td_fft.inp.out :
Total energy: : ref = -17.22655035812108 new = -19.30292666573779
relative error : 1.07567953e-01 > numerical tolerance = 1.0E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-sccs-1/H2O_sccs_td_cd5_fg.inp.out :
Total energy: : ref = -17.23617846673195 new = -19.30293381867736
relative error : 1.07069494e-01 > numerical tolerance = 1.0E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kp-1/c_1.inp.out :
Total energy: : ref = -45.103846597974332 new = 528.23738582824330
relative error : 1.08538556e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kp-1/c_2.inp.out :
Total energy: : ref = -45.68042105564135 new = 744.90031926139125
relative error : 1.06132421e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kp-1/c_3.inp.out :
Total energy: : ref = -45.66762355620303 new = 616.02661404034552
relative error : 1.07413255e+00 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kp-1/c_4.inp.out :
Total energy: : ref = -45.66762355620304 new = 616.02661404037815
relative error : 1.07413255e+00 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kp-1/c_5.inp.out :
Total energy: : ref = -46.02680456407421 new = 41.61172606523805
relative error : 2.10610179e+00 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kp-1/c_6.inp.out :
Total energy: : ref = -45.65758013581524 new = 1373.54048186410978
relative error : 1.03324080e+00 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kp-1/c_gapw.inp.out :
Total energy: : ref = -302.06260709119869 new = 1714.34239155905561
relative error : 1.17619736e+00 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kp-1/c_gapwxc.inp.out :
Total energy: : ref = -45.66746891097483 new = 723.83514273512355
relative error : 1.06309098e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kp-1/cn_1.inp.out :
Total energy: : ref = -49.273037631793682 new = 1547.83158615163143
relative error : 1.03183359e+00 > numerical tolerance = 6e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-slab/hbn3_1h2o_ff.inp.out :
Total= : ref = 7.7495721800000004 new = 28.17873119
relative error : 7.24985056e-01 > numerical tolerance = 1e-04
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-slab/hbn3_1h2o_ff_pyz.inp.out :
Total= : ref = 29.86874422 new = 29.44666090
relative error : 1.43338262e-02 > numerical tolerance = 1e-04
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-slab/hbn3_1h2o_dipcor_ff.inp.out
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 4
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 5.00E-04
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
No outer SCF
DISTRIBUTION OF THE PARTICLES (ROWS)
Process row Number of particles Number of matrix rows
0 10 -1
1 11 -1
Sum 21 -1
DISTRIBUTION OF THE PARTICLES (COLUMNS)
Process col Number of particles Number of matrix columns
0 3 -1
1 4 -1
2 3 -1
3 3 -1
4 4 -1
5 4 -1
Sum 21 -1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 2941
Total number of matrix elements: 357717
Average number of particle pairs: 246
Maximum number of particle pairs: 475
Average number of matrix element: 29810
Maximum number of matrix elements: 38779
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 231
Percentage non-zero blocks: 100.00
Average number of blocks per CPU: 20
Maximum number of blocks per CPU: 26
Average number of matrix elements per CPU: 2898
Maximum number of matrix elements per CPU: 3728
Number of electrons: 80
Number of occupied orbitals: 40
Number of molecular orbitals: 40
Number of orbital functions: 257
Number of independent orbital functions: 257
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.80E-01 0.2 0.13071290 -223.4098805935 -2.23E+02
2 OT LS 0.32E+00 0.2 -236.1321435468
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Dipole correction needs more vacuum space above the surface *
* | *
* O/| *
* /| | *
* / \ surface_dipole.F:184 *
*******************************************************************************
===== Routine Calling Stack =====
9 calc_dipsurf_potential
8 qs_ks_build_kohn_sham_matrix
7 rebuild_ks_matrix
6 qs_ks_update_qs_env
5 scf_env_do_scf_inner_loop
4 scf_env_do_scf
3 qs_energies
2 qs_forces
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-slab/hbn3_1h2o_dipcor_ff_pyz.inp.out
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2017) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 4
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 5.00E-04
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
No outer SCF
DISTRIBUTION OF THE PARTICLES (ROWS)
Process row Number of particles Number of matrix rows
0 10 -1
1 11 -1
Sum 21 -1
DISTRIBUTION OF THE PARTICLES (COLUMNS)
Process col Number of particles Number of matrix columns
0 3 -1
1 4 -1
2 3 -1
3 3 -1
4 4 -1
5 4 -1
Sum 21 -1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 2941
Total number of matrix elements: 357717
Average number of particle pairs: 246
Maximum number of particle pairs: 475
Average number of matrix element: 29810
Maximum number of matrix elements: 38779
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 231
Percentage non-zero blocks: 100.00
Average number of blocks per CPU: 20
Maximum number of blocks per CPU: 26
Average number of matrix elements per CPU: 2898
Maximum number of matrix elements per CPU: 3728
Number of electrons: 80
Number of occupied orbitals: 40
Number of molecular orbitals: 40
Number of orbital functions: 257
Number of independent orbital functions: 257
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 5882 RUNNING AT smp-n6
= EXIT CODE: 9
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
Intel(R) MPI Library troubleshooting guide:
https://software.intel.com/node/561764
===================================================================================
EXIT CODE: 9 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-slab/hbn3_1h2o_ff_pyz_2dps.inp.out :
Total= : ref = 30.032907210000001 new = 21.52984214
relative error : 3.94943215e-01 > numerical tolerance = 1e-04
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/DFTB/regtest-scc/ch2o-2.inp.out :
Total energy: : ref = -5.75087368892706 new = -5.75204221633196
relative error : 2.03150005e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/DFTB/regtest-scc/ch2o-3.inp.out :
Total energy: : ref = -5.75463060809440 new = -5.75546565046738
relative error : 1.45086849e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/DFTB/regtest-scc/H+.inp.out :
Total energy: : ref = 0.23499952947293 new = 0.13375088142361
relative error : 7.56994249e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/DFTB/regtest-scc/h2o-1.inp.out :
Total energy: : ref = -130.55615201450678 new = -130.55893205785313
relative error : 2.12933983e-05 > numerical tolerance = 1e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/DFTB/regtest-scc/h2o-2.inp.out :
Total energy: : ref = -130.54584722120117 new = -130.54874240236441
relative error : 2.21770130e-05 > numerical tolerance = 3e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/DFTB/regtest-scc/h2o-3.inp.out :
Total energy: : ref = -130.53037829229433 new = -130.53257992307104
relative error : 1.68665231e-05 > numerical tolerance = 1e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/DFTB/regtest-scc/h2o-4.inp.out :
Total energy: : ref = -130.55615287555833 new = -130.55893205785313
relative error : 2.12868032e-05 > numerical tolerance = 1e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/DFTB/regtest-scc/h2o.inp.out :
Total energy: : ref = -130.41283728026696 new = -130.41561390014508
relative error : 2.12905479e-05 > numerical tolerance = 4e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/DFTB/regtest-scc/h2o_hb_corr.inp.out :
Total energy: : ref = -12.21999177950558 new = -12.22366031443554
relative error : 3.00117545e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/DFTB/regtest-scc/h2o-5.inp.out :
Total energy: : ref = -130.55615201450678 new = -130.55893205785313
relative error : 2.12933983e-05 > numerical tolerance = 1e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/DFTB/regtest-scc/h2o_atprop.inp.out :
Total energy: : ref = -130.55524725908725 new = -130.55761986165177
relative error : 1.81728387e-05 > numerical tolerance = 3e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/DFTB/regtest-scc/h2o_md.inp.out :
Total energy: : ref = -130.43412437998944 new = -130.43637302498064
relative error : 1.72394014e-05 > numerical tolerance = 5e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/DFTB/regtest-scc/h2o_emd.inp.out :
Total energy: : ref = -4.06522759568352 new = -4.06612932966981
relative error : 2.21767168e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/DFTB/regtest-scc/h2o_rtp.inp.out :
Total energy: : ref = -4.06552861065887 new = -4.06642493009366
relative error : 2.20419521e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/DFTB/regtest-scc/c2h2_emd_mix.inp.out :
Total energy: : ref = -3.9158445002 new = -3.91602019532602
relative error : 4.48657354e-05 > numerical tolerance = 5e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/DFTB/regtest-scc/h2o_hb_corr_1.inp.out :
Total energy: : ref = -12.21999177950558 new = -12.22366031443554
relative error : 3.00117545e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/DFTB/regtest-scc/h2o_hb_corr_2.inp.out :
Total energy: : ref = -12.22941399481958 new = -12.23339054655433
relative error : 3.25057205e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/DFTB/regtest-scc/h2o_disp1.inp.out :
Total energy: : ref = -130.41283728026696 new = -130.41561390014508
relative error : 2.12905479e-05 > numerical tolerance = 4e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/DFTB/regtest-scc/h2o_disp2.inp.out :
Total energy: : ref = -130.75741209724970 new = -130.76018871712782
relative error : 2.12344438e-05 > numerical tolerance = 4e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/DFTB/regtest-scc/h2o_disp3.inp.out :
Total energy: : ref = -130.76472793745498 new = -130.76756444661660
relative error : 2.16912288e-05 > numerical tolerance = 3e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/DFTB/regtest-scc/h2o-6.inp.out :
Total energy: : ref = -131.25213795632621 new = -131.25603466683282
relative error : 2.96878579e-05 > numerical tolerance = 4e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/DFTB/regtest-scc/h2o-7.inp.out :
Total energy: : ref = -131.26425805025826 new = -131.26810082789387
relative error : 2.92742685e-05 > numerical tolerance = 1e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/DFTB/regtest-scc/c_kp2.inp.out :
Total energy: : ref = -13.76786043591555 new = -13.76786043592253
relative error : 5.07056446e-13 > numerical tolerance = 7e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/H+.inp.out :
Total energy: : ref = 0.018426233707780001 new = -1.41045456511842
relative error : 1.01306404e+00 > numerical tolerance = 3e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/H+.TI.inp.out :
Total energy: : ref = 0.018426233707780001 new = -1.40992862627800
relative error : 1.01306891e+00 > numerical tolerance = 3e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/He2H-.inp.out :
Total energy: : ref = -0.64219584186817003 new = -8.37693140702805
relative error : 9.23337579e-01 > numerical tolerance = 3e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/H+-bloechl.inp.out :
Total energy: : ref = 0.018423285333850001 new = -1.41046105237565
relative error : 1.01306189e+00 > numerical tolerance = 6e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/He2H-bloechl-md.inp.out :
Total energy: : ref = -0.53855807719486004 new = -8.46279543762269
relative error : 9.36361681e-01 > numerical tolerance = 2e-05
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/He2H-bloechl.inp.out :
Total energy: : ref = -0.33998448719952001 new = -8.46280527024057
relative error : 9.59826030e-01 > numerical tolerance = 8e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/H2O-bloechl.inp.out :
Total energy: : ref = -17.15579833538235 new = -34.73025841838800
relative error : 5.06027334e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/H2O-bloechl-Spl.inp.out :
Total energy: : ref = -17.155785426599749 new = -34.73002175392449
relative error : 5.06024340e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/H2O-bloechl-restraint.inp.out :
Total energy: : ref = -17.14839328273856 new = -39.38320581934070
relative error : 5.64575993e-01 > numerical tolerance = 3e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/CN.inp.out :
Ideal and single determinant : ref = 0.751382 new = 0.750002
relative error : 1.83999509e-03 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/rsgrid-dist-1.inp.out :
Total energy: : ref = -1.71460240489808 new = -0.45459134606051
relative error : 2.77174449e+00 > numerical tolerance = 3e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/2H2O_bsse.inp.out :
BSSE-free interaction energy: : ref = -0.000221 new = -24.447645
relative error : 9.99990960e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/2H2O_bsse_r.inp.out :
BSSE-free interaction energy: : ref = -0.000221 new = -24.447645
relative error : 9.99990960e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/3H2O_bsse.inp.out
Number of orbital functions: 23
Number of independent orbital functions: 23
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.40E+00 0.0 33.14389023 -29.0311282787 -2.90E+01
2 P_Mix/Diag. 0.40E+00 0.0 7.01402600 -30.6045580128 -1.57E+00
Leaving inner SCF loop after reaching 2 steps.
Electronic density on regular grids: -8.1166724778 -0.1166724778
Core density on regular grids: 6.5727699428 -1.4272300572
Total charge density on r-space grids: -1.5439025350
Total charge density g-space grids: -1.5439025350
Overlap energy of the core charge distribution: 0.00000001844463
Self energy of the core charge distribution: -43.83289054591484
Core Hamiltonian energy: 10.01712356023484
Hartree energy: 6.59686244593937
Exchange-correlation energy: -3.38565349149434
Total energy: -30.60455801279035
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
-------------------------------------------------------------------------------
- -
- BSSE CALCULATION FRAGMENT CONF: 001 FRAGMENT SUBCONF: 001 -
- CHARGE = 0 MULTIPLICITY = 0 -
- -
- ATOM INDEX ATOM NAME -
- ---------- --------- -
- 7 O -
- 8 H -
- 9 H -
-------------------------------------------------------------------------------
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2017) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 2
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-03
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Number of orbital functions: 23
Number of independent orbital functions: 23
Extrapolation method: initial_guess
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 21842 RUNNING AT smp-n6
= EXIT CODE: 9
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
Intel(R) MPI Library troubleshooting guide:
https://software.intel.com/node/561764
===================================================================================
EXIT CODE: 9 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/3H2O_bsse_multi_LIST.inp.out
Number of orbital functions: 23
Number of independent orbital functions: 23
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.40E+00 0.0 33.14389023 -29.0311282787 -2.90E+01
2 P_Mix/Diag. 0.40E+00 0.0 7.01402600 -30.6045580128 -1.57E+00
Leaving inner SCF loop after reaching 2 steps.
Electronic density on regular grids: -8.1166724778 -0.1166724778
Core density on regular grids: 6.5727699428 -1.4272300572
Total charge density on r-space grids: -1.5439025350
Total charge density g-space grids: -1.5439025350
Overlap energy of the core charge distribution: 0.00000001844463
Self energy of the core charge distribution: -43.83289054591484
Core Hamiltonian energy: 10.01712356023484
Hartree energy: 6.59686244593937
Exchange-correlation energy: -3.38565349149434
Total energy: -30.60455801279035
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
-------------------------------------------------------------------------------
- -
- BSSE CALCULATION FRAGMENT CONF: 001 FRAGMENT SUBCONF: 001 -
- CHARGE = 0 MULTIPLICITY = 0 -
- -
- ATOM INDEX ATOM NAME -
- ---------- --------- -
- 7 O -
- 8 H -
- 9 H -
-------------------------------------------------------------------------------
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2017) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 2
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-03
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Number of orbital functions: 23
Number of independent orbital functions: 23
Extrapolation method: initial_guess
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 27408 RUNNING AT smp-n6
= EXIT CODE: 9
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
Intel(R) MPI Library troubleshooting guide:
https://software.intel.com/node/561764
===================================================================================
EXIT CODE: 9 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/OH-H2O-bsse.inp.out
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2017) **
** **
*******************************************************************************
**************************************
restricted calculation cutting corners
experimental feature, check code
**************************************
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 2.00E-02
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 2.00E-02
max_scf 20
No outer loop optimization
step_size 5.00E-01
Spin 1
Number of electrons: 4
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Spin 2
Number of electrons: 4
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Number of orbital functions: 23
Number of independent orbital functions: 23
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 init_scf_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/H2O-langevin-1.inp.out :
Total energy: : ref = -17.14549194477159 new = -59.18381580561341
relative error : 7.10301005e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/H2O-langevin-2.inp.out :
Total energy: : ref = -17.14566019283182 new = -44.67325761185792
relative error : 6.16198569e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/H2O-ref-1.inp.out :
Total energy: : ref = -17.140234553218249 new = -41.29576618899041
relative error : 5.84939665e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/H2O-ref-2.inp.out :
Total energy: : ref = -17.14023455852142 new = -43.28184369814225
relative error : 6.03985572e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/H2O-ata.inp.out :
Total energy: : ref = -17.14619639410385 new = -58.62612374424557
relative error : 7.07533173e-01 > numerical tolerance = 2e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/H-ROKS.inp.out :
Total energy: : ref = -0.47437344090952999 new = -2.00117503669587
relative error : 7.62952549e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/N-ROKS.inp.out :
Total energy: : ref = -9.72861898224368 new = -24.85816315797406
relative error : 6.08634841e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/O2-ROKS.inp.out :
Total energy: : ref = -31.86289250210089 new = -80.71058604087175
relative error : 6.05220405e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/H+solv1.inp.out :
Total energy: : ref = -0.10460403923644 new = -1.41047311964459
relative error : 9.25837623e-01 > numerical tolerance = 3e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/H2O-solv.inp.out :
Total energy: : ref = -14.76967241568809 new = 716.69877121105367
relative error : 1.02060792e+00 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/H2O-solv2.inp.out :
Total energy: : ref = -14.76967241568809 new = 716.69877121105367
relative error : 1.02060792e+00 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/H2O-xc_none.inp.out :
Total energy: : ref = -13.34544335665420 new = -14.52533487628849
relative error : 8.12299014e-02 > numerical tolerance = 5e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/dynamics.inp.out :
Total energy: : ref = -15.53409412609153 new = -42.03565953908731
relative error : 6.30454374e-01 > numerical tolerance = 8e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/rsgrid-dist-2.inp.out :
Total energy: : ref = -17.15330028494082 new = -40.68109599583039
relative error : 5.78347145e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/rsgrid-dist-3.inp.out :
Total energy: : ref = -16.47648910363991 new = -10.41311664930357
relative error : 5.82282198e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/dynamics-2.inp.out :
Total energy: : ref = -17.196994275195369 new = -43.77624467740482
relative error : 6.07161500e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/ghost_overlap.inp.out :
Total energy: : ref = -17.10554012837765 new = 13.19550981741774
relative error : 2.29631521e+00 > numerical tolerance = 7e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/ghost_overlap_vdw.inp.out :
Total energy: : ref = -17.10561529908495 new = 13.19543464671045
relative error : 2.29632830e+00 > numerical tolerance = 7e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/O2-UKS-GPW-relax_multip.inp.out :
Total energy: : ref = -31.86509210046759 new = -80.08772420391122
relative error : 6.02122642e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/H2O-UKS-GPW-relax_multip.inp.out :
Total energy: : ref = -17.15478069235402 new = -71.63292566777457
relative error : 7.60518218e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-3/O2-UKS-OTdiag-relax_multip.inp.out :
Total energy: : ref = -31.865092095711109 new = -80.08770384037199
relative error : 6.02122541e-01 > numerical tolerance = 5e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/C2H4-init.inp.out :
Total energy: : ref = -12.67942277363101 new = 3333232.85284534189850
relative error : 1.00000380e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/C2H4.inp.out :
Total energy: : ref = -13.40449179388862 new = -15.02777247244041
relative error : 1.08018715e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/He2_ddapc_constraint.inp.out :
Total energy: : ref = -5.12409717641076 new = -0.52428288312982
relative error : 8.77353513e+00 > numerical tolerance = 6e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/He2_ddapc_constraint-2.inp.out :
Total energy: : ref = -45.939163153444291 new = -389.51462590512557
relative error : 8.82060492e-01 > numerical tolerance = 4e-05
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/He2_ddapc_constraint-3.inp.out :
Total energy: : ref = -6.8373640812944796 new = 356.35674003712552
relative error : 1.01918685e+00 > numerical tolerance = 2e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/He2_none.inp.out :
Total energy: : ref = -5.14307655580282 new = -11.53319937627499
relative error : 5.54063327e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/He2_none_full_all.inp.out :
Total energy: : ref = -5.1463341944901098 new = -11.48821595599179
relative error : 5.52033648e-01 > numerical tolerance = 7e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/He2_none_full_single.inp.out :
Total energy: : ref = -5.14635296460525 new = -11.42107853602622
relative error : 5.49398689e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/He2_none_full_inverse.inp.out :
Total energy: : ref = -5.1463532149369504 new = -11.42051276183296
relative error : 5.49376344e-01 > numerical tolerance = 2e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/H2O-geo-ot-evals.inp.out :
Total energy: : ref = -16.79779944800471 new = -53.91665728602985
relative error : 6.88448797e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/H2O-geo-ot-mols.inp.out :
Total energy: : ref = -33.56384376433835 new = -93.33626753697129
relative error : 6.40398693e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/H2O-geo-ot-pdos.inp.out :
Total energy: : ref = -17.11010055734335 new = -56.70358511998133
relative error : 6.98253637e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/H2O-geo-pdos.inp.out :
Total energy: : ref = -17.11090886162136 new = -42.32813377729470
relative error : 5.95755652e-01 > numerical tolerance = 5e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/H2O-geo-pdos_comp.inp.out :
Total energy: : ref = -17.11090886166302 new = -42.37942917291302
relative error : 5.96244943e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/H2O-geo-ot-pdos-lumo-comp.inp.out :
Total energy: : ref = -17.11010055734335 new = -56.70358512055548
relative error : 6.98253637e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/H2O-geo-pdos_comp_list.inp.out :
Total energy: : ref = -17.11090886166302 new = -42.37942917291302
relative error : 5.96244943e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/H2O-geo-ot-lumo-all.inp.out :
Total energy: : ref = -17.089512167596329 new = -41.80843904785494
relative error : 5.91242520e-01 > numerical tolerance = 9e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/sic_ddapc_rt.inp.out :
Total energy: : ref = -13.49756230145696 new = -11.15090816296000
relative error : 2.10445114e-01 > numerical tolerance = 2E-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/He2_ddapc_constraint-4.inp.out :
Total energy: : ref = -5.1130698445832703 new = -8.06373801274064
relative error : 3.65918159e-01 > numerical tolerance = 2e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/H2-BECKE-MD.inp.out
Target value of constraint : 0.200000000000
Current value of constraint : ******************
Deviation from target : -9.139+152
Strength of constraint : 0.000000000000
------------------------------------------------------------------------
23 OT CG 0.16E+03 0.1 1.5464E+78 ******************** 1.61+305
--------------------- Becke constraint information ---------------------
Atomic group : 1
Type of constraint : Charge density constraint
Target value of constraint : 0.200000000000
Current value of constraint : ******************
Deviation from target : -2.441+153
Strength of constraint : 0.000000000000
------------------------------------------------------------------------
24 OT LS 0.33E+03 0.0 ********************
--------------------- Becke constraint information ---------------------
Atomic group : 1
Type of constraint : Charge density constraint
Target value of constraint : 0.200000000000
Current value of constraint : ******************
Deviation from target : -2.436+153
Strength of constraint : 0.000000000000
------------------------------------------------------------------------
25 OT CG 0.33E+03 0.1 5.4372E+78 ******************** 1.14+306
--------------------- Becke constraint information ---------------------
Atomic group : 1
Type of constraint : Charge density constraint
Target value of constraint : 0.200000000000
Current value of constraint : ******************
Deviation from target : -6.507+153
Strength of constraint : 0.000000000000
------------------------------------------------------------------------
26 OT LS 0.66E+03 0.0 ********************
--------------------- Becke constraint information ---------------------
Atomic group : 1
Type of constraint : Charge density constraint
Target value of constraint : 0.200000000000
Current value of constraint : ******************
Deviation from target : -6.495+153
Strength of constraint : 0.000000000000
------------------------------------------------------------------------
27 OT CG 0.66E+03 0.1 7.0200E+78 ******************** 8.13+306
--------------------- Becke constraint information ---------------------
Atomic group : 1
Type of constraint : Charge density constraint
Target value of constraint : 0.200000000000
Current value of constraint : ******************
Deviation from target : -1.735+154
Strength of constraint : 0.000000000000
------------------------------------------------------------------------
28 OT LS 0.13E+04 0.0 ********************
--------------------- Becke constraint information ---------------------
Atomic group : 1
Type of constraint : Charge density constraint
Target value of constraint : 0.200000000000
Current value of constraint : ******************
Deviation from target : -1.731+154
Strength of constraint : 0.000000000000
------------------------------------------------------------------------
29 OT CG 0.13E+04 0.1 2.7977E+79 ******************** 5.78+307
--------------------- Becke constraint information ---------------------
Atomic group : 1
Type of constraint : Charge density constraint
Target value of constraint : 0.200000000000
Current value of constraint : ******************
Deviation from target : -4.624+154
Strength of constraint : 0.000000000000
------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
9 qs_ks_build_kohn_sham_matrix
8 rebuild_ks_matrix
7 qs_ks_update_qs_env
6 scf_env_do_scf_inner_loop
5 scf_env_do_scf
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/H2-diffBECKE-ET_coupling.inp.out
Atomic group : 1
Type of constraint : Charge density constraint
Target value of constraint : 0.200000000000
Current value of constraint : ******************
Deviation from target : -4.539+153
Strength of constraint : 0.000000000000
------------------------------------------------------------------------
27 OT CG 0.66E+03 0.1 1.4497E+77 ******************** 2.68+306
--------------------- Becke constraint information ---------------------
Atomic group : 1
Type of constraint : Charge density constraint
Target value of constraint : 0.200000000000
Current value of constraint : ******************
Deviation from target : -7.016+153
Strength of constraint : 0.000000000000
------------------------------------------------------------------------
28 OT LS 0.13E+04 0.0 ********************
--------------------- Becke constraint information ---------------------
Atomic group : 1
Type of constraint : Charge density constraint
Target value of constraint : 0.200000000000
Current value of constraint : ******************
Deviation from target : -7.003+153
Strength of constraint : 0.000000000000
------------------------------------------------------------------------
29 OT CG 0.13E+04 0.1 1.0171E+77 ******************** 6.37+306
--------------------- Becke constraint information ---------------------
Atomic group : 1
Type of constraint : Charge density constraint
Target value of constraint : 0.200000000000
Current value of constraint : ******************
Deviation from target : -1.082+154
Strength of constraint : 0.000000000000
------------------------------------------------------------------------
30 OT LS 0.26E+04 0.0 ********************
--------------------- Becke constraint information ---------------------
Atomic group : 1
Type of constraint : Charge density constraint
Target value of constraint : 0.200000000000
Current value of constraint : ******************
Deviation from target : -1.080+154
Strength of constraint : 0.000000000000
------------------------------------------------------------------------
31 OT CG 0.26E+04 0.1 9.5258E+76 ******************** 1.52+307
--------------------- Becke constraint information ---------------------
Atomic group : 1
Type of constraint : Charge density constraint
Target value of constraint : 0.200000000000
Current value of constraint : ******************
Deviation from target : -1.670+154
Strength of constraint : 0.000000000000
------------------------------------------------------------------------
32 OT LS 0.52E+04 0.0 ********************
--------------------- Becke constraint information ---------------------
Atomic group : 1
Type of constraint : Charge density constraint
Target value of constraint : 0.200000000000
Current value of constraint : ******************
Deviation from target : -1.667+154
Strength of constraint : 0.000000000000
------------------------------------------------------------------------
33 OT CG 0.52E+04 0.1 4.3775E+77 ******************** 3.61+307
--------------------- Becke constraint information ---------------------
Atomic group : 1
Type of constraint : Charge density constraint
Target value of constraint : 0.200000000000
Current value of constraint : ******************
Deviation from target : -2.576+154
Strength of constraint : 0.000000000000
------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/sic_energy.inp.out :
Total energy: : ref = -16.68885651999939 new = -42.01998730989517
relative error : 6.02835279e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/C2H4-elf.inp.out :
Total energy: : ref = -13.40989428665456 new = 16.33441734284736
relative error : 1.82095945e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/He_a_xyz.inp.out :
Total energy: : ref = -2.7989297163646398 new = -5.66206861422588
relative error : 5.05670117e-01 > numerical tolerance = 9e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/He_a_xz.inp.out :
Total energy: : ref = -2.79892418663782 new = -5.66552590816829
relative error : 5.05972750e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/He_a_yz.inp.out :
Total energy: : ref = -2.7989241866378198 new = -5.66455990079921
relative error : 5.05888500e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/He_a_xy.inp.out :
Total energy: : ref = -2.79892418663782 new = -5.66578801848600
relative error : 5.05995604e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/He_a_x.inp.out :
Total energy: : ref = -2.7989309148271801 new = -5.66697187220691
relative error : 5.06097617e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/He_a_y.inp.out :
Total energy: : ref = -2.7989309148271801 new = -5.66590258109370
relative error : 5.06004405e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot/He_a_z.inp.out :
Total energy: : ref = -2.7989309148271801 new = -5.66525449214900
relative error : 5.05947894e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/Ar.inp.out :
Total energy: : ref = -21.04944232945006 new = -91.62686407105909
relative error : 7.70269969e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/NO2_lsd.inp.out :
Total energy: : ref = -41.80953286582599 new = -55.95069468232801
relative error : 2.52743275e-01 > numerical tolerance = 5e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/Ar-2.inp.out :
Total energy: : ref = -21.04944232945005 new = -91.62686407105898
relative error : 7.70269969e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/Ar-3.inp.out :
Total energy: : ref = -21.04610871679239 new = -38.58889139139179
relative error : 4.54607065e-01 > numerical tolerance = 7e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/H2O-tddfpt-saop.inp.out :
Total energy: : ref = -17.25120086999037 new = -218.74687791745038
relative error : 9.21136242e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/Ar-4.inp.out :
Total energy: : ref = -21.02354170107187 new = -78.62295087343027
relative error : 7.32602994e-01 > numerical tolerance = 4e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/Ar-5.inp.out :
Total energy: : ref = -20.99356122928001 new = -34.37734827342661
relative error : 3.89319936e-01 > numerical tolerance = 4e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/pyridine.inp.out :
Total energy: : ref = -57.88808974545670 new = -106.23763209575171
relative error : 4.55107492e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/Ar-12.inp.out :
Total energy: : ref = -20.98454532826576 new = 23.08944805310566
relative error : 1.90883703e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/Ar-6.inp.out :
Total energy: : ref = -63.10192149441763 new = -116.07344050764621
relative error : 4.56362100e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/Ar-7.inp.out
Maximum number of matrix elements: 3042
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 6
Percentage non-zero blocks: 100.00
Average number of blocks per CPU: 1
Maximum number of blocks per CPU: 2
Average number of matrix elements per CPU: 89
Maximum number of matrix elements per CPU: 348
Number of electrons: 24
Number of occupied orbitals: 12
Number of molecular orbitals: 12
Number of orbital functions: 39
Number of independent orbital functions: 39
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Ar
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 8.00
Total number of electrons 18.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 6.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 2.16390 -19.955017876108
2 2.12144 -20.467037201883
3 0.332005E-01 -21.000858557687
4 0.165107E-02 -21.001011765553
5 0.881312E-03 -21.001012029267
6 0.604780E-03 -21.001012084836
7 0.300552E-05 -21.001012134267
8 0.247979E-08 -21.001012134268
Energy components [Hartree] Total Energy :: -21.001012134268
Band Energy :: -3.950732107021
Kinetic Energy :: 7.914079376965
Potential Energy :: -28.915091511232
Virial (-V/T) :: 3.653626673924
Core Energy :: -35.588740825246
XC Energy :: -3.564248844275
Coulomb Energy :: 18.151977535253
Total Pseudopotential Energy :: -43.551350793425
Local Pseudopotential Energy :: -48.024075912148
Nonlocal Pseudopotential Energy :: 4.472725118723
Confinement :: 0.485305912143
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.876834 -23.859873
1 1 6.000 -0.366177 -9.964190
Total Electron Density at R=0: 0.000864
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
24 23.765 1.010
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
8 qs_ks_build_kohn_sham_matrix
7 rebuild_ks_matrix
6 qs_ks_update_qs_env
5 scf_env_do_scf_inner_loop
4 scf_env_do_scf
3 qs_energies
2 qs_forces
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/Ar-8.inp.out :
Total energy: : ref = -63.10192149441760 new = *************************
relative error : > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/Ar-9.inp.out :
Total energy: : ref = -63.29915445065510 new = -115.76410421160082
relative error : 4.53205682e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/Ar-10.inp.out :
Total energy: : ref = -63.299164571808348 new = -146.01468380275935
relative error : 5.66487678e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/Ar-11.inp.out :
Total energy: : ref = -63.299164571808362 new = -129.16980978928314
relative error : 5.09953876e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/Ar-13.inp.out :
Total energy: : ref = -21.198877719987479 new = -94.69085080542020
relative error : 7.76125386e-01 > numerical tolerance = 8e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/K2.inp.out :
Total energy: : ref = -0.37652979110029 new = -0.41567867352287
relative error : 9.41806374e-02 > numerical tolerance = 8e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/H2.inp.out :
Total energy: : ref = -1.06345574964568 new = -3.19609435856141
relative error : 6.67263970e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/H2O-geoopt.inp.out :
Total energy: : ref = -17.15265558923487 new = -20.55981681276736
relative error : 1.65719435e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/H2O-fixed.inp.out :
Total energy: : ref = -17.15247383311388 new = 42.88377093358650
relative error : 1.39997588e+00 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/h2o_dip_berry.inp.out :
Total= : ref = 2.91646264 new = 2.32470230
relative error : 2.54553170e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/h2o_dip_iso.inp.out :
Total= : ref = 2.88539712 new = 2.19338120
relative error : 3.15501893e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/core_pp_1.inp.out :
Total energy: : ref = -17.06757315994577 new = -1.09517134801661
relative error : 1.45843861e+01 > numerical tolerance = 8e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/core_pp_2.inp.out :
Total energy: : ref = -16.52445513774770 new = -0.57394890481469
relative error : 2.77908122e+01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/Ar-fine-1.inp.out :
Total energy: : ref = -21.10344502369165 new = -28.50173876743049
relative error : 2.59573418e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/H2O-none.inp.out :
Total energy: : ref = -17.64549036281212 new = -5.39394203684094
relative error : 2.27135335e+00 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/H2O-noheader.inp.out :
Total energy: : ref = -17.64549036281212 new = -5.39394203684094
relative error : 2.27135335e+00 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/h4.t1.inp.out :
Total energy: : ref = -2.09271001057167 new = -13.64596954773424
relative error : 8.46642629e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/h4.t2.inp.out :
Total energy: : ref = -1.16908577342979 new = -62.20867697008765
relative error : 9.81207030e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/h4.t3.inp.out :
Total energy: : ref = -2.02728809228231 new = -64.48808635280562
relative error : 9.68563370e-01 > numerical tolerance = 9e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/h4.t4.inp.out :
Total energy: : ref = 2.2054533417672202 new = -17.16301626529010
relative error : 1.12850034e+00 > numerical tolerance = 6e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/h4.t5.inp.out :
Total energy: : ref = -2.09271001057167 new = -13.64596954773424
relative error : 8.46642629e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/h2.t1.inp.out :
Total energy: : ref = -1.13667556231480 new = 12.09436992035344
relative error : 1.09398386e+00 > numerical tolerance = 9e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/h2.t2.inp.out :
Total energy: : ref = -1.1366755623147999 new = 1289590.03418502444401
relative error : 1.00000088e+00 > numerical tolerance = 5e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/Li2-0-SCF-PBE.inp.out :
Exchange-correlation energy: : ref = -3.4979477947377799 new = -10.44707879940935
relative error : 6.65174556e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/Li2-1-nSCF-EV.inp.out :
Exchange-correlation energy: : ref = -3.56444711606907 new = -9.91663440667076
relative error : 6.40558785e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/Li2-2-nSCF-EV93.inp.out :
Exchange-correlation energy: : ref = -3.88603502173859 new = -10.68616255181377
relative error : 6.36348876e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/Li2-3-nSCF-EV93.inp.out :
HOMO-LUMO gap: : ref = 0.054495957291 new = 0.054882298706
relative error : 7.03945396e-03 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/Li2-4-nSCF-EV93.inp.out :
Fermi energy: : ref = -0.128988862489 new = 0.018483093717
relative error : 7.97874850e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-1/Ne_debug.inp.out :
Total energy: : ref = -34.33457110273914 new = -89.15357093416510
relative error : 6.14882828e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-2-1/H2O_periodic.inp.out :
Total energy: : ref = -17.23756095070105 new = -45.98884176994725
relative error : 6.25179494e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-2-1/H2plus2_implicit_md.inp.out :
ENERGY| Total FORCE_EVAL : ref = -0.48057077954383398 new = -2.820795660629038
relative error : 8.29632899e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-2-1/Hplus_dbl_cstr_md.inp.out :
ENERGY| Total FORCE_EVAL : ref = -0.240556884150053 new = -5.184741620382242
relative error : 9.53602918e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-2-1/H2O_dbl_cstr_otcg.inp.out :
Total energy: : ref = -17.219858377913440 new = -46.89596581626674
relative error : 6.32807256e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-3/wfn_mix_0.inp.out :
Total energy: : ref = -17.19408422718460 new = -34.40250202085500
relative error : 5.00208322e-01 > numerical tolerance = 8e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-3/wfn_mix_1.inp.out :
Total energy: : ref = -16.047276791784139 new = -41.97183587691812
relative error : 6.17665598e-01 > numerical tolerance = 3.0E-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-3/wfn_mix_2.inp.out :
Total energy: : ref = -17.194084227184611 new = -37.74209692969949
relative error : 5.44432196e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-3/wfn_mix_loc-0.inp.out :
Total energy: : ref = -17.18852591875700 new = -21.44923573048451
relative error : 1.98641568e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-3/wfn_mix_loc-1.inp.out
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 6
Percentage non-zero blocks: 100.00
Average number of blocks per CPU: 1
Maximum number of blocks per CPU: 2
Average number of matrix elements per CPU: 36
Maximum number of matrix elements per CPU: 179
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
Information at iteration step: 1
Total electronic density (r-space): 12.3226045878 20.3226045878
Total energy: -19.77924918063577
Energy difference to initial state: 3.59103249211723
Convergence: 0.160977E+01
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
Information at iteration step: 2
Total electronic density (r-space): -5.9876936928 2.0123063072
Total energy: -39.67230925745221
Energy difference to initial state: -19.89306007681644
Convergence: 0.139989E+01
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
Information at iteration step: 3
Total electronic density (r-space): 5.5987380130 13.5987380130
Total energy: -26.32025371702031
Energy difference to initial state: 13.35205554043191
Convergence: 0.156417E+01
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
Information at iteration step: 4
Total electronic density (r-space): 2.9692999750 10.9692999750
Total energy: -20.97785106743742
Energy difference to initial state: 5.34240264958288
Convergence: 0.139868E+01
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
Information at iteration step: 5
Total electronic density (r-space): 3.1685571262 11.1685571262
Total energy: -20.63476310035951
Energy difference to initial state: 0.34308796707791
Convergence: 0.149291E+01
Mixing the Hamiltonians to improve robustness, mixing factor: 0.25000000
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
Information at iteration step: 6
Total electronic density (r-space): 158.7365752502 166.7365752502
Total energy: 521.65368000799094
Energy difference to initial state: 542.28844310835041
Convergence: 0.147557E+01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
2 run_propagation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-3/wfn_mix_loc_mark-0.inp.out :
Total energy: : ref = -17.18852591875700 new = -21.44923573048451
relative error : 1.98641568e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-3/wfn_mix_loc_mark-1.inp.out
Number of non-zero blocks: 6
Percentage non-zero blocks: 100.00
Average number of blocks per CPU: 1
Maximum number of blocks per CPU: 2
Average number of matrix elements per CPU: 36
Maximum number of matrix elements per CPU: 179
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
Information at iteration step: 1
Total electronic density (r-space): -4.5865922002 3.4134077998
Total energy: 54.57678331618423
Energy difference to initial state: 78.48100930798928
Convergence: 0.391093E+01
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
Information at iteration step: 2
Total electronic density (r-space): 7.1237138270 15.1237138270
Total energy: -24.78877448423208
Energy difference to initial state: -79.36555780041630
Convergence: 0.399853E+01
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
Information at iteration step: 3
Total electronic density (r-space): 17.7637192529 25.7637192529
Total energy: -13.83716640915736
Energy difference to initial state: 10.95160807507471
Convergence: 0.168654E+01
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
Information at iteration step: 4
Total electronic density (r-space): 6.7542197135 14.7542197135
Total energy: -20.04449082982216
Energy difference to initial state: -6.20732442066480
Convergence: 0.112615E+01
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
Information at iteration step: 5
Total electronic density (r-space): -6.2026658603 1.7973341397
Total energy: -20.26782493386510
Energy difference to initial state: -0.22333410404294
Convergence: 0.134484E+01
Mixing the Hamiltonians to improve robustness, mixing factor: 0.25000000
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
*** WARNING in matrix_exp.F:967 :: ARNOLDI method did not converge ***
Information at iteration step: 6
Total electronic density (r-space): 11.2865723884 19.2865723884
Total energy: 3.26170853138858
Energy difference to initial state: 23.52953346525367
Convergence: 0.149408E+01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
2 run_propagation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-3/H2O-delta-01.inp.out :
Total energy: : ref = -16.81088193410585 new = -43.05089274403906
relative error : 6.09511421e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-3/H2O-delta-02.inp.out :
Total energy: : ref = -17.17819891050733 new = -31.31295099502449
relative error : 4.51402747e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-3/H2O-delta-03.inp.out
Information at iteration step: 39
Total electronic density (r-space): -118.7451295085 -111.7451295085
Total energy: -43.04372619845589
Energy difference to initial state: 0.00000204393257
Convergence: 0.819681E-07
Mixing the Hamiltonians to improve robustness, mixing factor: 0.12500000
Information at iteration step: 40
Total electronic density (r-space): -118.7451363785 -111.7451363785
Total energy: -43.04373190100461
Energy difference to initial state: -0.00000570254872
Convergence: 0.229819E-06
Mixing the Hamiltonians to improve robustness, mixing factor: 0.12500000
Information at iteration step: 41
Total electronic density (r-space): -118.7451333888 -111.7451333888
Total energy: -43.04372937043109
Energy difference to initial state: 0.00000253057351
Convergence: 0.100329E-06
Mixing the Hamiltonians to improve robustness, mixing factor: 0.12500000
Information at iteration step: 42
Total electronic density (r-space): -118.7451307656 -111.7451307656
Total energy: -43.04372717557237
Energy difference to initial state: 0.00000219485872
Convergence: 0.878682E-07
Mixing the Hamiltonians to improve robustness, mixing factor: 0.12500000
Information at iteration step: 43
Total electronic density (r-space): -118.7451284638 -111.7451284638
Total energy: -43.04372527226855
Energy difference to initial state: 0.00000190330383
Convergence: 0.769580E-07
Mixing the Hamiltonians to improve robustness, mixing factor: 0.12500000
Information at iteration step: 44
Total electronic density (r-space): -118.7451305698 -111.7451305698
Total energy: -43.04372704188671
Energy difference to initial state: -0.00000176961817
Convergence: 0.705839E-07
Mixing the Hamiltonians to improve robustness, mixing factor: 0.12500000
Information at iteration step: 45
Total electronic density (r-space): -118.7451282919 -111.7451282919
Total energy: -43.04372515678153
Energy difference to initial state: 0.00000188510518
Convergence: 0.761669E-07
Mixing the Hamiltonians to improve robustness, mixing factor: 0.12500000
Information at iteration step: 46
Total electronic density (r-space): -118.7451301945 -111.7451301945
Total energy: -43.04372675617651
Energy difference to initial state: -0.00000159939498
Convergence: 0.637725E-07
Mixing the Hamiltonians to improve robustness, mixing factor: 0.12500000
Information at iteration step: 47
Total electronic density (r-space): -118.7451279625 -111.7451279625
Total energy: -43.04372490944212
Energy difference to initial state: 0.00000184673439
Convergence: 0.746283E-07
Mixing the Hamiltonians to improve robustness, mixing factor: 0.12500000
Information at iteration step: 48
Total electronic density (r-space): -118.7451295608 -111.7451295608
Total energy: -43.04372625647642
Energy difference to initial state: -0.00000134703430
Convergence: 0.535950E-07
Mixing the Hamiltonians to improve robustness, mixing factor: 0.12500000
Information at iteration step: 49
Total electronic density (r-space): -118.7451376719 -111.7451376719
Total energy: -43.04373298553935
Energy difference to initial state: -0.00000672906293
Convergence: 0.271316E-06
Mixing the Hamiltonians to improve robustness, mixing factor: 0.12500000
Information at iteration step: 50
Total electronic density (r-space): -118.7451345237 -111.7451345237
Total energy: -43.04373031089369
Energy difference to initial state: 0.00000267464566
Convergence: 0.105709E-06
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
2 run_propagation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-3/H2O-delta-04.inp.out :
Total energy: : ref = -17.17819854564469 new = -31.31196423065404
relative error : 4.51385470e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dft-vdw-corr-3/argon07.inp.out
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.40E+00 0.0 2.85567826 54.2958351898 5.43E+01
2 P_Mix/Diag. 0.40E+00 0.1 1.53850132 22.0684792791 -3.22E+01
Leaving inner SCF loop after reaching 2 steps.
Electronic density on regular grids: -0.0807195681 31.9192804319
Core density on regular grids: 31.9999999976 -0.0000000024
Total charge density on r-space grids: 31.9192804295
Total charge density g-space grids: 31.9192804295
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -180.54066673528200
Core Hamiltonian energy: 33.89722641456922
Hartree energy: 172.36992477795806
Exchange-correlation energy: -3.71592953294054
Dispersion energy: 0.05792435476568
Total energy: 22.06847927907041
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -18.852514327065386
STRESS TENSOR [GPa]
X Y Z
X -755.68041029 -129.78728802 -175.03137990
Y -129.78728802 -3146.35340991 6.18455733
Z -175.03137990 6.18455733 -1182.32249820
1/3 Trace(stress tensor): -1.69478544E+03
Det(stress tensor) : -2.69451703E+09
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-3153.38429976 -1244.19561413 -686.77640452
0.05417272 0.33260550 0.94150884
0.99853017 -0.01962865 -0.05051944
0.00167750 0.94286176 -0.33317997
--------------------------
OPTIMIZATION STEP: 2
--------------------------
CELL| Volume [angstrom^3]: 4.883
CELL| Vector a [angstrom]: 3.942 0.000 0.000 |a| = 3.942
CELL| Vector b [angstrom]: -0.235 -0.391 0.000 |b| = 0.456
CELL| Vector c [angstrom]: -0.317 0.011 3.170 |c| = 3.186
CELL| Angle (b,c), alpha [degree]: 87.234
CELL| Angle (a,c), beta [degree]: 95.709
CELL| Angle (a,b), gamma [degree]: 121.037
CELL| Numerically orthorhombic: NO
G-vector 54 214.5217830577
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ G vector not found *
* | *
* O/| *
* /| | *
* / \ pw/pw_grids.F:1878 *
G-vector 73 213.1190904236
G-vector 38 218.5241093741
*******************************************************************************
===== Routine Calling Stack =====
13 pw_grid_sort
12 pw_grid_setup_internal
11 pw_grid_setup
10 pw_env_rebuild
9 qs_env_rebuild_pw_env
8 qs_forces
G-vector 75 215.7187241059
G-vector 96 224.7270890234
G-vector 75 220.5190111210
G-vector 58 233.1307220055
G-vector 78 243.7350083205
G-vector 98 236.6842741221
G-vector 79 247.9058367505
7 cp_eval_at
6 linmin_2pnt
5 cg_linmin
4 cp_cg_main
3 geoopt_cg
2 cp_cell_opt
1 CP2K
G-vector 76 212.7201100743
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dft-vdw-corr-3/argon08.inp.out
Number of orbital functions: 52
Number of independent orbital functions: 52
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.40E+00 0.0 1.74259040 -20.8059515162 -2.08E+01
2 P_Mix/Diag. 0.40E+00 0.0 1.32210624 -28.6785730521 -7.87E+00
Leaving inner SCF loop after reaching 2 steps.
Electronic density on regular grids: -13.3960546356 18.6039453644
Core density on regular grids: 31.9999999977 -0.0000000023
Total charge density on r-space grids: 18.6039453621
Total charge density g-space grids: 18.6039453621
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -180.54066673528200
Core Hamiltonian energy: 36.49619519589513
Hartree energy: 119.43086221473212
Exchange-correlation energy: -4.11157921491793
Dispersion energy: 0.04661548746135
Total energy: -28.67857305211133
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -37.155099477096073
-------- Informations at step = 0 ------------
Optimization Method = SD
Total Energy = -37.1550994771
Internal Pressure [bar] = -6212120.9718368910
Used time = 0.144
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
CELL| Volume [angstrom^3]: 72.355
CELL| Vector a [angstrom]: 4.451 0.000 0.000 |a| = 4.451
CELL| Vector b [angstrom]: 0.169 3.649 0.000 |b| = 3.653
CELL| Vector c [angstrom]: -0.145 0.061 4.454 |c| = 4.457
CELL| Angle (b,c), alpha [degree]: 89.299
CELL| Angle (a,c), beta [degree]: 91.866
CELL| Angle (a,b), gamma [degree]: 87.346
CELL| Numerically orthorhombic: NO
Number of electrons: 32
Number of occupied orbitals: 16
Number of molecular orbitals: 16
Number of orbital functions: 52
Number of independent orbital functions: 52
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
14 qs_ks_build_kohn_sham_matrix
13 rebuild_ks_matrix
12 qs_ks_update_qs_env
11 scf_env_do_scf_inner_loop
10 scf_env_do_scf
9 qs_energies
8 qs_forces
7 cp_eval_at
6 linmin_2pnt
5 cg_linmin
4 cp_cg_main
3 geoopt_cg
2 cp_cell_opt
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dft-vdw-corr-3/argon11.inp.out
Number of orbital functions: 52
Number of independent orbital functions: 52
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.40E+00 0.0 1.71173598 -20.6293704045 -2.06E+01
2 P_Mix/Diag. 0.40E+00 0.0 0.99950497 -28.9567109066 -8.33E+00
Leaving inner SCF loop after reaching 2 steps.
Electronic density on regular grids: -13.5509144152 18.4490855848
Core density on regular grids: 31.9999999977 -0.0000000023
Total charge density on r-space grids: 18.4490855825
Total charge density g-space grids: 18.4490855825
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -180.54066673528200
Core Hamiltonian energy: 36.37955283285885
Hartree energy: 119.13392278931067
Exchange-correlation energy: -3.95308934895444
Dispersion energy: 0.02356955549760
Total energy: -28.95671090656931
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -41.325814208330719
-------- Informations at step = 0 ------------
Optimization Method = SD
Total Energy = -41.3258142083
Internal Pressure [bar] = -4844209.2887574211
Used time = 0.145
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
CELL| Volume [angstrom^3]: 86.774
CELL| Vector a [angstrom]: 4.458 0.000 0.000 |a| = 4.458
CELL| Vector b [angstrom]: 0.076 4.152 0.000 |b| = 4.153
CELL| Vector c [angstrom]: -0.104 0.041 4.688 |c| = 4.690
CELL| Angle (b,c), alpha [degree]: 89.525
CELL| Angle (a,c), beta [degree]: 91.274
CELL| Angle (a,b), gamma [degree]: 88.958
CELL| Numerically orthorhombic: NO
Number of electrons: 32
Number of occupied orbitals: 16
Number of molecular orbitals: 16
Number of orbital functions: 52
Number of independent orbital functions: 52
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
14 qs_ks_build_kohn_sham_matrix
13 rebuild_ks_matrix
12 qs_ks_update_qs_env
11 scf_env_do_scf_inner_loop
10 scf_env_do_scf
9 qs_energies
8 qs_forces
7 cp_eval_at
6 linmin_2pnt
5 cg_linmin
4 cp_cg_main
3 geoopt_cg
2 cp_cell_opt
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dft-vdw-corr-3/argon12.inp.out :
Total energy: : ref = -84.678431119713949 new = -168.29350652399856
relative error : 4.96840770e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dft-vdw-corr-3/argon14.inp.out :
Total energy: : ref = -84.699433161863368 new = -28.95935699756308
relative error : 1.92476912e+00 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dft-vdw-corr-3/argon-beef.inp.out :
Total energy: : ref = -42.46387625350550 new = -89.64832739463053
relative error : 5.26328293e-01 > numerical tolerance = 4e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dft-vdw-corr-3/dftd3bj_t3.inp.out :
Dispersion energy: : ref = -0.00112424003807 new = -0.00196980633491
relative error : 4.29263670e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dft-vdw-corr-3/dftd3bj_t4.inp.out :
Total Energy = : ref = -84.2983390350 new = -154.8841147627
relative error : 4.55732829e-01 > numerical tolerance = 2.0E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/geo_opt_bfgs.inp.out :
ENERGY| Total FORCE_EVAL : ref = -35.282422070543703 new = -35.282938261736454
relative error : 1.46300512e-05 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/geo_opt_cg_2pnt.inp.out :
ENERGY| Total FORCE_EVAL : ref = -35.282422123859703 new = -35.282938259936842
relative error : 1.46284891e-05 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/geo_opt_cg_fit.inp.out :
ENERGY| Total FORCE_EVAL : ref = -35.2824221258401 new = -35.282938261917813
relative error : 1.46284891e-05 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/geo_opt_cg_gold.inp.out :
ENERGY| Total FORCE_EVAL : ref = -35.282422125930793 new = -35.282938261890550
relative error : 1.46284858e-05 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/geo_opt_lbfgs.inp.out :
ENERGY| Total FORCE_EVAL : ref = -35.282422125160856 new = -35.282938194938296
relative error : 1.46266100e-05 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cell_opt_direct_bfgs.inp.out :
ENERGY| Total FORCE_EVAL : ref = -35.644084205321462 new = -35.644127860475876
relative error : 1.22475025e-06 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp.out :
ENERGY| Total FORCE_EVAL : ref = -35.644084205340675 new = -35.644127877557914
relative error : 1.22522895e-06 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cell_opt_direct_cg_gold.inp.out :
ENERGY| Total FORCE_EVAL : ref = -35.644084195146633 new = -35.644127878083559
relative error : 1.22552969e-06 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cell_opt_direct_lbfgs.inp.out :
ENERGY| Total FORCE_EVAL : ref = -35.644084204213243 new = -35.644127877884031
relative error : 1.22526973e-06 > numerical tolerance = 1E-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp.out :
ENERGY| Total FORCE_EVAL : ref = -35.644084174653557 new = -35.644127838709210
relative error : 1.22499997e-06 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp.out :
ENERGY| Total FORCE_EVAL : ref = -35.644084152053679 new = -35.644127862516612
relative error : 1.22630193e-06 > numerical tolerance = 8e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp.out :
ENERGY| Total FORCE_EVAL : ref = -35.644084203937524 new = -35.644127870081348
relative error : 1.22505856e-06 > numerical tolerance = 1e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp.out :
ENERGY| Total FORCE_EVAL : ref = -35.644084203808582 new = -35.644127878055144
relative error : 1.22528588e-06 > numerical tolerance = 2e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp.out :
ENERGY| Total FORCE_EVAL : ref = -35.644084195558335 new = -35.644127786604386
relative error : 1.22295168e-06 > numerical tolerance = 4e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cs_geo_opt_bfgs.inp.out :
ENERGY| Total FORCE_EVAL : ref = -34.165775691654950 new = -34.166583120396318
relative error : 2.36321185e-05 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp.out :
ENERGY| Total FORCE_EVAL : ref = -34.165775860241943 new = -34.166583327409448
relative error : 2.36332430e-05 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cs_geo_opt_cg_fit.inp.out :
ENERGY| Total FORCE_EVAL : ref = -34.165775838192260 new = -34.166583358678359
relative error : 2.36348036e-05 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cs_geo_opt_cg_gold.inp.out :
ENERGY| Total FORCE_EVAL : ref = -34.165775835825670 new = -34.166583356976460
relative error : 2.36348230e-05 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cs_geo_opt_lbfgs.inp.out :
ENERGY| Total FORCE_EVAL : ref = -34.165775670048319 new = -34.166583280471947
relative error : 2.36374359e-05 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp.out :
ENERGY| Total FORCE_EVAL : ref = -34.187395867233498 new = -34.187895008918311
relative error : 1.45999537e-05 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp.out :
ENERGY| Total FORCE_EVAL : ref = -34.187395869049013 new = -34.187895009646653
relative error : 1.45999219e-05 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp.out :
ENERGY| Total FORCE_EVAL : ref = -34.187395868578747 new = -34.187895009446294
relative error : 1.45999298e-05 > numerical tolerance = 5e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp.out :
ENERGY| Total FORCE_EVAL : ref = -34.18739586621215 new = -34.187895005621705
relative error : 1.45998872e-05 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp.out :
ENERGY| Total FORCE_EVAL : ref = -34.187394923767854 new = -34.187894076050462
relative error : 1.46002641e-05 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp.out :
ENERGY| Total FORCE_EVAL : ref = -34.187395701823966 new = -34.187894436339917
relative error : 1.45880442e-05 > numerical tolerance = 2e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp.out :
ENERGY| Total FORCE_EVAL : ref = -34.187395859433593 new = -34.187894964663649
relative error : 1.45988874e-05 > numerical tolerance = 2e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp.out :
ENERGY| Total FORCE_EVAL : ref = -34.187395863249009 new = -34.187895007474751
relative error : 1.46000280e-05 > numerical tolerance = 2e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp.out :
ENERGY| Total FORCE_EVAL : ref = -34.187395819688689 new = -34.187894934554897
relative error : 1.45991693e-05 > numerical tolerance = 4e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp.out :
ENERGY| Total FORCE_EVAL : ref = -136.663104867266583 new = -136.666332934860350
relative error : 2.36200645e-05 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cell_sym_cubic.inp.out :
ENERGY| Total FORCE_EVAL : ref = -129.12247913626771 new = -129.136748626187284
relative error : 1.10499065e-04 > numerical tolerance = 1e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cell_sym_hexagonal.inp.out :
ENERGY| Total FORCE_EVAL : ref = -129.05206532770148 new = -129.118967053492611
relative error : 5.18140187e-04 > numerical tolerance = 4e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cell_sym_monoclinic.inp.out :
ENERGY| Total FORCE_EVAL : ref = -129.28637033131494 new = -129.307640211536864
relative error : 1.64490514e-04 > numerical tolerance = 3e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cell_sym_none.inp.out :
ENERGY| Total FORCE_EVAL : ref = -129.28637032411459 new = -129.307640299990624
relative error : 1.64491254e-04 > numerical tolerance = 4e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cell_sym_orthorhombic.inp.out :
ENERGY| Total FORCE_EVAL : ref = -129.28636945323004 new = -129.307637774501273
relative error : 1.64478461e-04 > numerical tolerance = 1E-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cell_sym_rhombohedral.inp.out :
ENERGY| Total FORCE_EVAL : ref = -129.03437105082563 new = -129.050230396783491
relative error : 1.22892814e-04 > numerical tolerance = 1E-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cell_sym_tetragonal_ab.inp.out :
ENERGY| Total FORCE_EVAL : ref = -129.2369243617301 new = -129.255553808701109
relative error : 1.44128793e-04 > numerical tolerance = 2e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cell_sym_tetragonal_ac.inp.out :
ENERGY| Total FORCE_EVAL : ref = -129.22195126442756 new = -129.240865162518020
relative error : 1.46346112e-04 > numerical tolerance = 2e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cell_sym_tetragonal_bc.inp.out :
ENERGY| Total FORCE_EVAL : ref = -129.12318608682179 new = -129.137409060205357
relative error : 1.10138290e-04 > numerical tolerance = 1E-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cell_sym_tetragonal.inp.out :
ENERGY| Total FORCE_EVAL : ref = -129.2369243617301 new = -129.255553808701109
relative error : 1.44128793e-04 > numerical tolerance = 2e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cell_sym_triclinic.inp.out :
ENERGY| Total FORCE_EVAL : ref = -129.28637032103501 new = -129.307640299990624
relative error : 1.64491278e-04 > numerical tolerance = 2e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cell_opt_constraint_none.inp.out :
ENERGY| Total FORCE_EVAL : ref = -1210.562919201514887 new = -1210.851266186858311
relative error : 2.38135759e-04 > numerical tolerance = 1.0E-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cell_opt_constraint_xy.inp.out :
ENERGY| Total FORCE_EVAL : ref = -1210.460826328278017 new = -1210.767738526809580
relative error : 2.53485610e-04 > numerical tolerance = 1.0E-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-opt/cell_opt_constraint_z.inp.out :
ENERGY| Total FORCE_EVAL : ref = -1210.524637046745283 new = -1210.819875360743254
relative error : 2.43833389e-04 > numerical tolerance = 1.0E-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-block/H2-block-01.inp.out :
Total energy: : ref = -5.92585104414313 new = -13.58681750931230
relative error : 5.63852901e-01 > numerical tolerance = 1e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-block/H2-block-02.inp.out :
Total energy: : ref = -5.92585104414313 new = -13.58681750931230
relative error : 5.63852901e-01 > numerical tolerance = 1e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-block/H2-block-03.inp.out :
Total energy: : ref = -5.92585104414313 new = -13.58681750931230
relative error : 5.63852901e-01 > numerical tolerance = 1e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-block/H2-block-04.inp.out :
Total energy: : ref = -5.92585104414313 new = -13.58681750931230
relative error : 5.63852901e-01 > numerical tolerance = 1e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-block/H2-block-05.inp.out :
Total energy: : ref = -6.05772455347401 new = -13.83035123393520
relative error : 5.61997779e-01 > numerical tolerance = 1e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-block/H2-block-06.inp.out :
Total energy: : ref = -5.79943194406136 new = -13.34552912115829
relative error : 5.65440089e-01 > numerical tolerance = 1e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ls-rtp/H2O-ls-emd.inp.out
Average number of matrix elements per CPU: 24
Maximum number of matrix elements per CPU: 179
Lanczos converged: T threshold: 0.100E-07
Est. extremal eigenvalues: 0.432E+01 0.309E-01
Est. condition number : 0.140E+03
NS sqrt iter 1 1.00000000 0.108E+01 0.002 1.414
NS sqrt iter 2 1.00000000 0.715E+00 0.002 1.907
NS sqrt iter 3 1.00000000 0.444E+00 0.002 1.921
NS sqrt iter 4 1.00000000 0.218E+00 0.002 1.928
NS sqrt iter 5 1.00000000 0.387E-01 0.005 0.634
NS sqrt iter 6 1.00000000 0.340E-03 0.002 1.881
NS sqrt iter 7 1.00000000 0.374E-09 0.002 1.401
Final NS sqrt iter 7 1.00000000 0.438E-10
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 18.723229380921037
Information at iteration step: 1
Total electronic density (r-space): 3.6132827544 11.6132827544
Total energy: 2.94651326219073
Energy difference to previous iteration step: 0.00254058049808
Convergence: 0.458805E+01
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 6.134098449990685
Information at iteration step: 2
Total electronic density (r-space): 0.5142753331 8.5142753331
Total energy: 18.72322938092104
Energy difference to previous iteration step: 15.77671611873031
Convergence: 0.403213E+01
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 16.377575550381835
Information at iteration step: 3
Total electronic density (r-space): 3.1390451815 11.1390451815
Total energy: 6.13409844999068
Energy difference to previous iteration step: -12.58913093093035
Convergence: 0.335980E+01
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 7.242235897541793
Information at iteration step: 4
Total electronic density (r-space): 0.8031435539 8.8031435539
Total energy: 16.37757555038183
Energy difference to previous iteration step: 10.24347710039115
Convergence: 0.308963E+01
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 11.053224973991091
Information at iteration step: 5
Total electronic density (r-space): 1.8496679684 9.8496679684
Total energy: 7.24223589754179
Energy difference to previous iteration step: -9.13533965284004
Convergence: 0.127979E+01
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 11.356872298134954
Information at iteration step: 6
Total electronic density (r-space): 1.9257102168 9.9257102168
Total energy: 11.05322497399109
Energy difference to previous iteration step: 3.81098907644930
Convergence: 0.970068E-01
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 11.366201729213863
Information at iteration step: 7
Total electronic density (r-space): 1.9275069867 9.9275069867
Total energy: 11.35687229813495
Energy difference to previous iteration step: 0.30364732414386
Convergence: 0.592908E-02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp.out
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 0.630989474834912
Information at iteration step: 1
Total electronic density (r-space): -0.5574754590 7.4425245410
Total energy: -8.53337279981636
Energy difference to previous iteration step: 0.00041355102127
Convergence: 0.605711E+01
*** WARNING in ls_matrix_exp.F:506 :: BCH method did not converge ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2.134148315170655
Information at iteration step: 2
Total electronic density (r-space): -1.9186319880 6.0813680120
Total energy: 0.63098947483491
Energy difference to previous iteration step: 9.16436227465127
Convergence: 0.278225E+01
*** WARNING in ls_matrix_exp.F:506 :: BCH method did not converge ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -0.719325422166968
Information at iteration step: 3
Total electronic density (r-space): -1.2605310594 6.7394689406
Total energy: -2.13414831517065
Energy difference to previous iteration step: -2.76513779000557
Convergence: 0.114246E+01
*** WARNING in ls_matrix_exp.F:506 :: BCH method did not converge ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1.352874862985347
Information at iteration step: 4
Total electronic density (r-space): -1.5657055151 6.4342944849
Total energy: -0.71932542216697
Energy difference to previous iteration step: 1.41482289300369
Convergence: 0.575483E+00
*** WARNING in ls_matrix_exp.F:506 :: BCH method did not converge ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1.051629932723071
Information at iteration step: 5
Total electronic density (r-space): -1.4221304535 6.5778695465
Total energy: -1.35287486298535
Energy difference to previous iteration step: -0.63354944081838
Convergence: 0.260814E+00
*** WARNING in ls_matrix_exp.F:506 :: BCH method did not converge ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1.190866529279724
Information at iteration step: 6
Total electronic density (r-space): -1.4891543701 6.5108456299
Total energy: -1.05162993272307
Energy difference to previous iteration step: 0.30124493026228
Convergence: 0.123393E+00
*** WARNING in ls_matrix_exp.F:506 :: BCH method did not converge ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1.125809025524914
Information at iteration step: 7
Total electronic density (r-space): -1.4578219396 6.5421780604
Total energy: -1.19086652927972
Energy difference to previous iteration step: -0.13923659655665
Convergence: 0.571099E-01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ls-rtp/H2O-ls-emd-ngs.inp.out
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -0.647015713670074
Information at iteration step: 2
Total electronic density (r-space): -1.0636629522 6.9363370478
Total energy: -0.53551288311082
Energy difference to previous iteration step: 3.18444051440952
Convergence: 0.429389E+00
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -0.638561742199657
Information at iteration step: 3
Total electronic density (r-space): -1.0529745980 6.9470254020
Total energy: -0.64701571367007
Energy difference to previous iteration step: -0.11150283055926
Convergence: 0.413604E-01
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -0.639738349900294
Information at iteration step: 4
Total electronic density (r-space): -1.0541841643 6.9458158357
Total energy: -0.63856174219966
Energy difference to previous iteration step: 0.00845397147042
Convergence: 0.451989E-02
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -0.639632991717322
Information at iteration step: 5
Total electronic density (r-space): -1.0540565041 6.9459434959
Total energy: -0.63973834990029
Energy difference to previous iteration step: -0.00117660770064
Convergence: 0.499158E-03
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -0.639646301116788
Information at iteration step: 6
Total electronic density (r-space): -1.0540710580 6.9459289420
Total energy: -0.63963299171732
Energy difference to previous iteration step: 0.00010535818297
Convergence: 0.559979E-04
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -0.639644744440411
Information at iteration step: 7
Total electronic density (r-space): -1.0540694009 6.9459305991
Total energy: -0.63964630111679
Energy difference to previous iteration step: -0.00001330939947
Convergence: 0.632756E-05
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -0.639644920687644
Information at iteration step: 8
Total electronic density (r-space): -1.0540695885 6.9459304115
Total energy: -0.63964474444041
Energy difference to previous iteration step: 0.00000155667638
Convergence: 0.715065E-06
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -0.639644900869123
Information at iteration step: 9
Total electronic density (r-space): -1.0540695673 6.9459304327
Total energy: -0.63964492068764
Energy difference to previous iteration step: -0.00000017624723
Convergence: 0.806561E-07
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -0.639644903100261
Information at iteration step: 10
Total electronic density (r-space): -1.0540695697 6.9459304303
Total energy: -0.63964490086912
Energy difference to previous iteration step: 0.00000001981852
Convergence: 0.909210E-08
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ls-rtp/H2O-ls-rtp-bch.inp.out
Est. extremal eigenvalues: 0.432E+01 0.309E-01
Est. condition number : 0.140E+03
NS sqrt iter 1 1.00000000 0.108E+01 0.002 1.465
NS sqrt iter 2 1.00000000 0.715E+00 0.002 1.907
NS sqrt iter 3 1.00000000 0.444E+00 0.002 1.903
NS sqrt iter 4 1.00000000 0.218E+00 0.002 1.909
NS sqrt iter 5 1.00000000 0.386E-01 0.002 1.917
NS sqrt iter 6 1.00000000 0.339E-03 0.002 1.918
NS sqrt iter 7 1.00000000 0.371E-09 0.002 1.362
Final NS sqrt iter 7 1.00000000 0.434E-10
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 52
Total number of matrix elements: 1803
Average number of particle pairs: 5
Maximum number of particle pairs: 17
Average number of matrix element: 151
Maximum number of matrix elements: 1183
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 6
Percentage non-zero blocks: 100.00
Average number of blocks per CPU: 1
Maximum number of blocks per CPU: 2
Average number of matrix elements per CPU: 24
Maximum number of matrix elements per CPU: 179
BCH converged after 19 steps
BCH converged after 19 steps
Information at iteration step: 1
Total electronic density (r-space): 0.9796983290 8.9796983290
Total energy: 8.69201696529175
Energy difference to initial state: -0.00000584000249
Convergence: 0.887787E-04
BCH converged after 19 steps
Information at iteration step: 2
Total electronic density (r-space): 0.9797146344 8.9797146344
Total energy: 8.69206742321634
Energy difference to initial state: 0.00005045792458
Convergence: 0.360188E-04
BCH converged after 19 steps
Information at iteration step: 3
Total electronic density (r-space): 0.9796887761 8.9796887761
Total energy: 8.69198124739039
Energy difference to initial state: -0.00008617582595
Convergence: 0.403942E-04
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
BCH converged after 19 steps
Information at iteration step: 4
Total electronic density (r-space): 0.9797052977 8.9797052977
Total energy: 8.69203589192353
Energy difference to initial state: 0.00005464453314
Convergence: 0.246201E-04
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
BCH converged after 19 steps
Information at iteration step: 5
Total electronic density (r-space): 0.9797038438 8.9797038438
Total energy: 8.69203119175925
Energy difference to initial state: -0.00000470016428
Convergence: 0.185735E-05
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
BCH converged after 19 steps
Information at iteration step: 6
Total electronic density (r-space): 0.9797037677 8.9797037677
Total energy: 8.69203095814842
Energy difference to initial state: -0.00000023361084
Convergence: 0.131821E-06
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
BCH converged after 19 steps
Information at iteration step: 7
Total electronic density (r-space): 0.9797037393 8.9797037393
Total energy: 8.69203086833145
Energy difference to initial state: -0.00000008981696
Convergence: 0.299330E-07
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
2 run_propagation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ls-rtp/H2O-ls-rtp.inp.out
NS sqrt iter 3 1.00000000 0.444E+00 0.002 1.827
NS sqrt iter 4 1.00000000 0.218E+00 0.002 1.862
NS sqrt iter 5 1.00000000 0.386E-01 0.002 1.854
NS sqrt iter 6 1.00000000 0.339E-03 0.002 1.851
NS sqrt iter 7 1.00000000 0.371E-09 0.002 1.398
Final NS sqrt iter 7 1.00000000 0.434E-10
Lanczos converged: T threshold: 0.100E-07
Est. extremal eigenvalues: 0.432E+01 0.309E-01
Est. condition number : 0.140E+03
NS sqrt iter 1 1.00000000 0.108E+01 0.002 1.482
NS sqrt iter 2 1.00000000 0.715E+00 0.002 1.877
NS sqrt iter 3 1.00000000 0.444E+00 0.002 1.891
NS sqrt iter 4 1.00000000 0.218E+00 0.002 1.874
NS sqrt iter 5 1.00000000 0.386E-01 0.002 1.854
NS sqrt iter 6 1.00000000 0.339E-03 0.002 1.871
NS sqrt iter 7 1.00000000 0.371E-09 0.002 1.384
Final NS sqrt iter 7 1.00000000 0.434E-10
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 52
Total number of matrix elements: 1803
Average number of particle pairs: 5
Maximum number of particle pairs: 17
Average number of matrix element: 151
Maximum number of matrix elements: 1183
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 6
Percentage non-zero blocks: 100.00
Average number of blocks per CPU: 1
Maximum number of blocks per CPU: 2
Average number of matrix elements per CPU: 24
Maximum number of matrix elements per CPU: 179
Information at iteration step: 1
Total electronic density (r-space): 3.6017525728 11.6017525728
Total energy: 18.67500381471601
Energy difference to initial state: 15.73103113302336
Convergence: 0.457775E+01
Information at iteration step: 2
Total electronic density (r-space): 0.5135906006 8.5135906006
Total energy: 6.13280349563637
Energy difference to initial state: -12.54220031907964
Convergence: 0.401891E+01
Information at iteration step: 3
Total electronic density (r-space): 3.1255517261 11.1255517261
Total energy: 16.32181240869797
Energy difference to initial state: 10.18900891306160
Convergence: 0.334457E+01
Information at iteration step: 4
Total electronic density (r-space): 0.8039355918 8.8039355918
Total energy: 7.24611815972256
Energy difference to initial state: -9.07569424897542
Convergence: 0.307244E+01
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
Information at iteration step: 5
Total electronic density (r-space): 1.8428865258 9.8428865258
Total energy: 11.02884402716283
Energy difference to initial state: 3.78272586744027
Convergence: 0.127200E+01
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
Information at iteration step: 6
Total electronic density (r-space): 1.9195488643 9.9195488643
Total energy: 11.33485164343869
Energy difference to initial state: 0.30600761627586
Convergence: 0.976273E-01
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
Information at iteration step: 7
Total electronic density (r-space): 1.9207798226 9.9207798226
Total energy: 11.34192621033741
Energy difference to initial state: 0.00707456689872
Convergence: 0.617791E-02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
2 run_propagation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ls-rtp/H2O-ls-rtp-scf-restart.inp.out
NS sqrt iter 3 1.00000000 0.444E+00 0.002 1.804
NS sqrt iter 4 1.00000000 0.218E+00 0.002 1.860
NS sqrt iter 5 1.00000000 0.386E-01 0.002 1.870
NS sqrt iter 6 1.00000000 0.339E-03 0.002 1.873
NS sqrt iter 7 1.00000000 0.371E-09 0.002 1.396
Final NS sqrt iter 7 1.00000000 0.434E-10
Lanczos converged: T threshold: 0.100E-07
Est. extremal eigenvalues: 0.432E+01 0.309E-01
Est. condition number : 0.140E+03
NS sqrt iter 1 1.00000000 0.108E+01 0.002 1.490
NS sqrt iter 2 1.00000000 0.715E+00 0.002 1.863
NS sqrt iter 3 1.00000000 0.444E+00 0.002 1.882
NS sqrt iter 4 1.00000000 0.218E+00 0.002 1.905
NS sqrt iter 5 1.00000000 0.386E-01 0.002 1.881
NS sqrt iter 6 1.00000000 0.339E-03 0.002 1.877
NS sqrt iter 7 1.00000000 0.371E-09 0.002 1.398
Final NS sqrt iter 7 1.00000000 0.434E-10
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 52
Total number of matrix elements: 1803
Average number of particle pairs: 5
Maximum number of particle pairs: 17
Average number of matrix element: 151
Maximum number of matrix elements: 1183
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 6
Percentage non-zero blocks: 100.00
Average number of blocks per CPU: 1
Maximum number of blocks per CPU: 2
Average number of matrix elements per CPU: 24
Maximum number of matrix elements per CPU: 179
Information at iteration step: 1
Total electronic density (r-space): 3.6017525728 11.6017525728
Total energy: 18.67500381471601
Energy difference to initial state: 15.73103113302336
Convergence: 0.457775E+01
Information at iteration step: 2
Total electronic density (r-space): 0.5135906006 8.5135906006
Total energy: 6.13280349563637
Energy difference to initial state: -12.54220031907964
Convergence: 0.401891E+01
Information at iteration step: 3
Total electronic density (r-space): 3.1255517261 11.1255517261
Total energy: 16.32181240869797
Energy difference to initial state: 10.18900891306160
Convergence: 0.334457E+01
Information at iteration step: 4
Total electronic density (r-space): 0.8039355918 8.8039355918
Total energy: 7.24611815972256
Energy difference to initial state: -9.07569424897542
Convergence: 0.307244E+01
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
Information at iteration step: 5
Total electronic density (r-space): 1.8428865258 9.8428865258
Total energy: 11.02884402716283
Energy difference to initial state: 3.78272586744027
Convergence: 0.127200E+01
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
Information at iteration step: 6
Total electronic density (r-space): 1.9195488643 9.9195488643
Total energy: 11.33485164343869
Energy difference to initial state: 0.30600761627586
Convergence: 0.976273E-01
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
Information at iteration step: 7
Total electronic density (r-space): 1.9207798226 9.9207798226
Total energy: 11.34192621033741
Energy difference to initial state: 0.00707456689872
Convergence: 0.617791E-02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
2 run_propagation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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Average number of matrix elements per CPU: 24
Maximum number of matrix elements per CPU: 179
Lanczos converged: T threshold: 0.100E-07
Est. extremal eigenvalues: 0.432E+01 0.309E-01
Est. condition number : 0.140E+03
NS sqrt iter 1 1.00000000 0.108E+01 0.002 1.448
NS sqrt iter 2 1.00000000 0.715E+00 0.002 1.884
NS sqrt iter 3 1.00000000 0.444E+00 0.002 1.864
NS sqrt iter 4 1.00000000 0.218E+00 0.002 1.860
NS sqrt iter 5 1.00000000 0.387E-01 0.002 1.857
NS sqrt iter 6 1.00000000 0.340E-03 0.002 1.878
NS sqrt iter 7 1.00000000 0.374E-09 0.002 1.392
Final NS sqrt iter 7 1.00000000 0.438E-10
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 18.723229380921037
Information at iteration step: 1
Total electronic density (r-space): 3.6132827544 11.6132827544
Total energy: 2.94651326219073
Energy difference to previous iteration step: 0.00254058049808
Convergence: 0.458805E+01
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 6.134098449990685
Information at iteration step: 2
Total electronic density (r-space): 0.5142753331 8.5142753331
Total energy: 18.72322938092104
Energy difference to previous iteration step: 15.77671611873031
Convergence: 0.403213E+01
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 16.377575550381835
Information at iteration step: 3
Total electronic density (r-space): 3.1390451815 11.1390451815
Total energy: 6.13409844999068
Energy difference to previous iteration step: -12.58913093093035
Convergence: 0.335980E+01
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 7.242235897541793
Information at iteration step: 4
Total electronic density (r-space): 0.8031435539 8.8031435539
Total energy: 16.37757555038183
Energy difference to previous iteration step: 10.24347710039115
Convergence: 0.308963E+01
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 11.053224973991091
Information at iteration step: 5
Total electronic density (r-space): 1.8496679684 9.8496679684
Total energy: 7.24223589754179
Energy difference to previous iteration step: -9.13533965284004
Convergence: 0.127979E+01
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 11.356872298134954
Information at iteration step: 6
Total electronic density (r-space): 1.9257102168 9.9257102168
Total energy: 11.05322497399109
Energy difference to previous iteration step: 3.81098907644930
Convergence: 0.970068E-01
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 11.366201729213863
Information at iteration step: 7
Total electronic density (r-space): 1.9275069867 9.9275069867
Total energy: 11.35687229813495
Energy difference to previous iteration step: 0.30364732414386
Convergence: 0.592908E-02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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Average number of matrix elements per CPU: 24
Maximum number of matrix elements per CPU: 179
Lanczos converged: T threshold: 0.100E-07
Est. extremal eigenvalues: 0.432E+01 0.309E-01
Est. condition number : 0.140E+03
NS sqrt iter 1 1.00000000 0.108E+01 0.002 1.456
NS sqrt iter 2 1.00000000 0.715E+00 0.002 1.899
NS sqrt iter 3 1.00000000 0.444E+00 0.002 1.906
NS sqrt iter 4 1.00000000 0.218E+00 0.002 1.917
NS sqrt iter 5 1.00000000 0.387E-01 0.002 1.890
NS sqrt iter 6 1.00000000 0.340E-03 0.002 1.925
NS sqrt iter 7 1.00000000 0.374E-09 0.002 1.427
Final NS sqrt iter 7 1.00000000 0.438E-10
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 18.723229380921037
Information at iteration step: 1
Total electronic density (r-space): 3.6132827544 11.6132827544
Total energy: 2.94651326219073
Energy difference to previous iteration step: 0.00254058049808
Convergence: 0.458805E+01
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 6.134098449990685
Information at iteration step: 2
Total electronic density (r-space): 0.5142753331 8.5142753331
Total energy: 18.72322938092104
Energy difference to previous iteration step: 15.77671611873031
Convergence: 0.403213E+01
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 16.377575550381835
Information at iteration step: 3
Total electronic density (r-space): 3.1390451815 11.1390451815
Total energy: 6.13409844999068
Energy difference to previous iteration step: -12.58913093093035
Convergence: 0.335980E+01
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 7.242235897541793
Information at iteration step: 4
Total electronic density (r-space): 0.8031435539 8.8031435539
Total energy: 16.37757555038183
Energy difference to previous iteration step: 10.24347710039115
Convergence: 0.308963E+01
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 11.053224973991091
Information at iteration step: 5
Total electronic density (r-space): 1.8496679684 9.8496679684
Total energy: 7.24223589754179
Energy difference to previous iteration step: -9.13533965284004
Convergence: 0.127979E+01
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 11.356872298134954
Information at iteration step: 6
Total electronic density (r-space): 1.9257102168 9.9257102168
Total energy: 11.05322497399109
Energy difference to previous iteration step: 3.81098907644930
Convergence: 0.970068E-01
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 11.366201729213863
Information at iteration step: 7
Total electronic density (r-space): 1.9275069867 9.9275069867
Total energy: 11.35687229813495
Energy difference to previous iteration step: 0.30364732414386
Convergence: 0.592908E-02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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*******************************************************************************
* ___ *
* / \ *
* [ABORT] The specified OLD file <H2O-ls-EMD-1.restart> cannot be opened. It *
* \___/ does not exist. Data directory path: *
* | /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/data *
* O/| *
* /| | *
* / \ common/cp_files.F:399 *
*******************************************************************************
===== Routine Calling Stack =====
2 handle_ext_restart
1 check_cp2k_input
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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Number of non-zero blocks: 9
Percentage non-zero blocks: 60.00
Average number of blocks per CPU: 1
Maximum number of blocks per CPU: 2
Average number of matrix elements per CPU: 10
Maximum number of matrix elements per CPU: 30
Lanczos converged: T threshold: 0.100E-03
Est. extremal eigenvalues: 0.219E+01 0.301E+00
Est. condition number : 0.726E+01
NS sqrt iter 1 0.62500000 0.562E+00 0.002 0.062
NS sqrt iter 2 0.62500000 0.239E+00 0.002 0.086
NS sqrt iter 3 0.62500000 0.190E-01 0.002 0.087
NS sqrt iter 4 0.62500000 0.178E-04 0.002 0.064
Final NS sqrt iter 4 0.62500000 0.116E-06
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -43.484407368580023
Information at iteration step: 1
Total electronic density (r-space): -3.6369219919 6.3630780081
Total energy: -43.45263546953885
Energy difference to previous iteration step: 0.02020517637688
Convergence: 0.104550E-01
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -43.470086266149281
Information at iteration step: 2
Total electronic density (r-space): -3.6372065880 6.3627934120
Total energy: -43.48440736858002
Energy difference to previous iteration step: -0.03177189904117
Convergence: 0.418654E-02
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -43.482142788411352
Information at iteration step: 3
Total electronic density (r-space): -3.6375068316 6.3624931684
Total energy: -43.47008626614928
Energy difference to previous iteration step: 0.01432110243074
Convergence: 0.168688E-02
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -43.463202092180119
Information at iteration step: 4
Total electronic density (r-space): -3.6376606901 6.3623393099
Total energy: -43.48214278841135
Energy difference to previous iteration step: -0.01205652226207
Convergence: 0.150466E-02
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -43.460898684430511
Information at iteration step: 5
Total electronic density (r-space): -3.6380254475 6.3619745525
Total energy: -43.46320209218012
Energy difference to previous iteration step: 0.01894069623123
Convergence: 0.476575E-02
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -43.534532015803954
Information at iteration step: 6
Total electronic density (r-space): -3.6378846130 6.3621153870
Total energy: -43.46089868443051
Energy difference to previous iteration step: 0.00230340774961
Convergence: 0.123382E-01
Mixing the Hamiltonians to improve robustness, mixing factor: 0.25000000
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -43.486001020878355
Information at iteration step: 7
Total electronic density (r-space): -3.6368139615 6.3631860385
Total energy: -43.53453201580395
Energy difference to previous iteration step: -0.07363333137344
Convergence: 0.303082E-02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ls-rtp/H2plus-ls-rtp.inp.out
0.000000001000 : 1.000000000000
0.000000010000 : 1.000000000000
0.000000100000 : 1.000000000000
0.000001000000 : 1.000000000000
0.000010000000 : 1.000000000000
0.000100000000 : 1.000000000000
0.001000000000 : 1.000000000000
0.010000000000 : 1.000000000000
0.100000000000 : 1.000000000000
1.000000000000 : 0.000000000000
Sparsity for : sqrt(S) * P( 2) * sqrt(S)
0.000000000100 : 0.000000000000
0.000000001000 : 0.000000000000
0.000000010000 : 0.000000000000
0.000000100000 : 0.000000000000
0.000001000000 : 0.000000000000
0.000010000000 : 0.000000000000
0.000100000000 : 0.000000000000
0.001000000000 : 0.000000000000
0.010000000000 : 0.000000000000
0.100000000000 : 0.000000000000
1.000000000000 : 0.000000000000
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2.900785615097079
Lanczos converged: T threshold: 0.100E-07
Est. extremal eigenvalues: 0.203E+01 0.620E-01
Est. condition number : 0.327E+02
NS sqrt iter 1 1.00000000 0.511E+00 0.002 0.289
NS sqrt iter 2 1.00000000 0.395E+00 0.002 0.402
NS sqrt iter 3 1.00000000 0.218E+00 0.002 0.404
NS sqrt iter 4 1.00000000 0.328E-01 0.002 0.406
NS sqrt iter 5 1.00000000 0.124E-03 0.002 0.406
NS sqrt iter 6 1.00000000 0.731E-11 0.002 0.196
Final NS sqrt iter 6 1.00000000 0.169E-12
Lanczos converged: T threshold: 0.100E-07
Est. extremal eigenvalues: 0.203E+01 0.620E-01
Est. condition number : 0.327E+02
NS sqrt iter 1 1.00000000 0.511E+00 0.002 0.300
NS sqrt iter 2 1.00000000 0.395E+00 0.002 0.404
NS sqrt iter 3 1.00000000 0.218E+00 0.002 0.407
NS sqrt iter 4 1.00000000 0.328E-01 0.002 0.406
NS sqrt iter 5 1.00000000 0.124E-03 0.002 0.407
NS sqrt iter 6 1.00000000 0.731E-11 0.002 0.205
Final NS sqrt iter 6 1.00000000 0.169E-12
Information at iteration step: 1
Total electronic density (r-space): -0.0419272644 0.9580727356
Total energy: -2.90079149360703
Energy difference to initial state: 0.00000010650989
Convergence: 0.569541E-07
Information at iteration step: 2
Total electronic density (r-space): -0.0418593226 0.9581406774
Total energy: -2.90078584847604
Energy difference to initial state: 0.00000564513099
Convergence: 0.170227E-06
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
Information at iteration step: 3
Total electronic density (r-space): -0.0419260526 0.9580739474
Total energy: -2.90079139025772
Energy difference to initial state: -0.00000554178167
Convergence: 0.833775E-07
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
Information at iteration step: 4
Total electronic density (r-space): -0.0418607103 0.9581392897
Total energy: -2.90078595969278
Energy difference to initial state: 0.00000543056494
Convergence: 0.402093E-07
Mixing the Hamiltonians to improve robustness, mixing factor: 0.50000000
Information at iteration step: 5
Total electronic density (r-space): -0.0419248582 0.9580751418
Total energy: -2.90079128803236
Energy difference to initial state: -0.00000532833958
Convergence: 0.600849E-07
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
2 run_propagation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ls-rtp/H2plus-ls-rtp2.inp.out
1.000000000000 : 0.500000000000
Sparsity for : sqrt(S) * P( 1) * sqrt(S)
0.000000000100 : 1.000000000000
0.000000001000 : 1.000000000000
0.000000010000 : 1.000000000000
0.000000100000 : 1.000000000000
0.000001000000 : 1.000000000000
0.000010000000 : 1.000000000000
0.000100000000 : 1.000000000000
0.001000000000 : 1.000000000000
0.010000000000 : 1.000000000000
0.100000000000 : 1.000000000000
1.000000000000 : 0.000000000000
Sparsity for : sqrt(S) * P( 2) * sqrt(S)
0.000000000100 : 0.000000000000
0.000000001000 : 0.000000000000
0.000000010000 : 0.000000000000
0.000000100000 : 0.000000000000
0.000001000000 : 0.000000000000
0.000010000000 : 0.000000000000
0.000100000000 : 0.000000000000
0.001000000000 : 0.000000000000
0.010000000000 : 0.000000000000
0.100000000000 : 0.000000000000
1.000000000000 : 0.000000000000
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2.964345834641954
Lanczos converged: T threshold: 0.100E-07
Est. extremal eigenvalues: 0.212E+01 0.571E-01
Est. condition number : 0.370E+02
NS sqrt iter 1 1.00000000 0.518E+00 0.002 0.290
NS sqrt iter 2 1.00000000 0.400E+00 0.002 0.403
NS sqrt iter 3 1.00000000 0.229E+00 0.002 0.403
NS sqrt iter 4 1.00000000 0.399E-01 0.002 0.401
NS sqrt iter 5 1.00000000 0.275E-03 0.002 0.405
NS sqrt iter 6 1.00000000 0.126E-09 0.002 0.256
Final NS sqrt iter 6 1.00000000 0.121E-12
BCH converged after 5 steps
BCH converged after 5 steps
BCH converged after 1 steps
BCH converged after 1 steps
Information at iteration step: 1
Total electronic density (r-space): -0.1280456964 0.8719543036
Total energy: -2.96441422737453
Energy difference to initial state: 0.00004158790422
Convergence: 0.685167E-05
BCH converged after 5 steps
BCH converged after 1 steps
Information at iteration step: 2
Total electronic density (r-space): -0.1277238092 0.8722761908
Total energy: -2.96437470622844
Energy difference to initial state: 0.00003952114609
Convergence: 0.346111E-05
BCH converged after 5 steps
BCH converged after 1 steps
Information at iteration step: 3
Total electronic density (r-space): -0.1277341763 0.8722658237
Total energy: -2.96436741526554
Energy difference to initial state: 0.00000729096290
Convergence: 0.140746E-05
BCH converged after 5 steps
BCH converged after 1 steps
Information at iteration step: 4
Total electronic density (r-space): -0.1278901715 0.8721098285
Total energy: -2.96439176923364
Energy difference to initial state: -0.00002435396810
Convergence: 0.529324E-06
BCH converged after 5 steps
BCH converged after 1 steps
Information at iteration step: 5
Total electronic density (r-space): -0.1277806267 0.8722193733
Total energy: -2.96438130493227
Energy difference to initial state: 0.00001046430137
Convergence: 0.132654E-05
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
2 run_propagation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp.out
1 1 gth_nlcc 0.000000 0.000000 0.000000
1 1 gth_ppnl -0.002971 0.108323 -0.684815
1 1 core_overlap 0.000000 0.000001 0.000002
1 1 rho_core 7.635240 5.558663 3.758798
1 1 rho_elec -17.980454 -0.778611 26.415479
1 1 rho_lri_el 0.000000 0.000000 0.000000
1 1 ch_pulay 0.000000 0.000000 0.000000
1 1 dispersion 0.000000 0.000000 0.000000
1 1 other 0.000000 0.000000 0.000000
1 1 fock_4c 0.000000 0.000000 0.000000
1 1 ehrenfest 7.598843 -3.973835 -33.685572
1 1 efield 0.000000 0.000000 0.000000
1 1 eev 0.000000 0.000000 0.000000
1 1 mp2_non_sep 0.000000 0.000000 0.000000
1 1 mp2_sep 0.000000 0.000000 0.000000
1 1 total -1.644816 1.668171 -9.228215
2 2 overlap 0.000000 0.000000 0.000000
2 2 overlap_admm 0.000000 0.000000 0.000000
2 2 kinetic -0.866416 -1.977377 2.482401
2 2 gth_ppl 0.037927 0.174837 -0.173176
2 2 gth_nlcc 0.000000 0.000000 0.000000
2 2 gth_ppnl 0.001364 -0.505551 0.384519
2 2 core_overlap -0.000000 0.000001 -0.000001
2 2 rho_core 0.425089 1.199646 -1.190358
2 2 rho_elec 2.914824 3.132898 -4.340488
2 2 rho_lri_el 0.000000 0.000000 0.000000
2 2 ch_pulay 0.000000 0.000000 0.000000
2 2 dispersion 0.000000 0.000000 0.000000
2 2 other 0.000000 0.000000 0.000000
2 2 fock_4c 0.000000 0.000000 0.000000
2 2 ehrenfest -4.269465 -8.929005 12.377519
2 2 efield 0.000000 0.000000 0.000000
2 2 eev 0.000000 0.000000 0.000000
2 2 mp2_non_sep 0.000000 0.000000 0.000000
2 2 mp2_sep 0.000000 0.000000 0.000000
2 2 total -1.756678 -6.904552 9.540417
3 2 overlap 0.000000 0.000000 0.000000
3 2 overlap_admm 0.000000 0.000000 0.000000
3 2 kinetic -0.281331 1.173467 2.882019
3 2 gth_ppl 0.005293 -0.124558 -0.159137
3 2 gth_nlcc 0.000000 0.000000 0.000000
3 2 gth_ppnl 0.001607 0.397228 0.300297
3 2 core_overlap -0.000000 -0.000002 -0.000001
3 2 rho_core 0.193336 -1.131368 -1.970259
3 2 rho_elec 1.380948 -1.351858 -7.758952
3 2 rho_lri_el 0.000000 0.000000 0.000000
3 2 ch_pulay 0.000000 0.000000 0.000000
3 2 dispersion 0.000000 0.000000 0.000000
3 2 other 0.000000 0.000000 0.000000
3 2 fock_4c 0.000000 0.000000 0.000000
3 2 ehrenfest -4.697997 11.462440 22.319834
3 2 efield 0.000000 0.000000 0.000000
3 2 eev 0.000000 0.000000 0.000000
3 2 mp2_non_sep 0.000000 0.000000 0.000000
3 2 mp2_sep 0.000000 0.000000 0.000000
3 2 total -3.398143 10.425350 15.613801
Sum of total -6.799637 5.188969 15.926003
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 9.532203389507542
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 O 1.64481584 -1.66817063 9.22821534
2 2 H 1.75667768 6.90455178 -9.54041725
3 2 H 3.39814320 -10.42534990 -15.61380119
SUM OF ATOMIC FORCES 6.79963672 -5.18896874 -15.92600309 18.07755599
*** WARNING in force_env_methods.F:362 :: To print the stress tensor ***
*** switch on the virial evaluation with the keyword: STRESS_TENSOR ***
Information at iteration step: 50
Total electronic density (r-space): 0.8003768803 8.8003768803
Total energy: 9.53223077901779
Energy difference to previous iteration step: -0.00003221988934
Convergence: 0.106727E-03
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp.out
POISSON| 230 0.7400E-02 0.2086E-02******************* 0.17E+12
POISSON| 231 0.6104E-02 0.7400E-02******************* 0.99E+10
POISSON| 232 0.5920E-02 0.6105E-02******************* -0.21E+12
POISSON| 233 0.3371E-02 0.5920E-02******************* -0.16E+12
POISSON| 234 0.1058E-01 0.3371E-02******************* 0.14E+12
POISSON| 235 0.8858E-02 0.1057E-01******************* 0.13E+11
POISSON| 236 0.2126E-02 0.8858E-02******************* -0.11E+12
POISSON| 237 0.7180E-02 0.2127E-02******************* 0.17E+12
POISSON| 238 0.9293E-02 0.7180E-02******************* -0.52E+11
POISSON| 239 0.1451E-01 0.9292E-02******************* 0.11E+12
POISSON| 240 0.1079E-01 0.1451E-01******************* 0.42E+11
POISSON| 241 0.7442E-03 0.1079E-01******************* -0.17E+12
POISSON| 242 0.3777E-02 0.7444E-03******************* 0.85E+11
POISSON| 243 0.2680E-02 0.3777E-02******************* 0.11E+11
POISSON| 244 0.3274E-02 0.2680E-02******************* -0.99E+11
POISSON| 245 0.8515E-02 0.3273E-02******************* 0.98E+11
POISSON| 246 0.2058E-02 0.8515E-02******************* 0.11E+12
POISSON| 247 0.5869E-02 0.2058E-02******************* -0.14E+12
POISSON| 248 0.5149E-03 0.5869E-02******************* -0.90E+11
POISSON| 249 0.5234E-02 0.5151E-03******************* 0.11E+12
POISSON| 250 0.6391E-02 0.5234E-02******************* -0.26E+11
POISSON| 251 0.7524E-03 0.6391E-02******************* -0.13E+12
POISSON| 252 0.4602E-02 0.7523E-03******************* 0.74E+11
POISSON| 253 0.8537E-03 0.4602E-02******************* 0.94E+11
POISSON| 254 0.6028E-03 0.8537E-03******************* 0.53E+10
POISSON| 255 0.1436E-03 0.6028E-03******************* -0.44E+10
POISSON| 256 0.1596E-02 0.1436E-03******************* 0.27E+11
POISSON| 257 0.9274E-03 0.1596E-02******************* 0.78E+10
POISSON| 258 0.1867E-02 0.9274E-03******************* 0.21E+11
POISSON| 259 0.3027E-02 0.1866E-02******************* -0.26E+11
POISSON| 260 0.3838E-02 0.3027E-02******************* 0.21E+11
POISSON| 261 0.5758E-02 0.3838E-02******************* -0.41E+11
POISSON| 262 0.4392E-02 0.5758E-02******************* -0.17E+11
POISSON| 263 0.8273E-02 0.4391E-02******************* -0.79E+11
POISSON| 264 0.1723E-03 0.8273E-02******************* -0.15E+12
POISSON| 265 0.2845E-02 0.1723E-03******************* 0.56E+11
POISSON| 266 0.8481E-02 0.2845E-02******************* 0.20E+12
POISSON| 267 0.2650E-02 0.8480E-02******************* 0.94E+11
POISSON| 268 0.1421E-03 0.2650E-02******************* -0.41E+11
POISSON| 269 0.2297E-02 0.1422E-03******************* 0.43E+11
POISSON| 270 0.1873E-02 0.2297E-02******************* 0.37E+10
POISSON| 271 0.1476E-02 0.1873E-02******************* -0.55E+11
POISSON| 272 0.6671E-04 0.1476E-02******************* -0.24E+11
POISSON| 273 0.5187E-03 0.6672E-04******************* 0.51E+10
POISSON| 274 0.1838E-03 0.5187E-03******************* 0.16E+11
POISSON| 275 0.1840E-02 0.1837E-03******************* -0.32E+11
POISSON| 276 0.5012E-02 0.1840E-02******************* 0.63E+11
POISSON| 277 0.6569E-02 0.5012E-02******************* -0.38E+11
POISSON| 278 0.1659E-02 0.6569E-02******************* -0.14E+12
POISSON| 279 0.9962E-02 0.1659E-02******************* 0.16E+12
POISSON| 280 0.8018E-02 0.9962E-02******************* 0.20E+11
POISSON| 281 0.7315E-02 0.8018E-02******************* 0.28E+10
POISSON| 282 0.2296E-02 0.7315E-02******************* 0.79E+11
POISSON| 283 0.5351E-02 0.2296E-02******************* -0.14E+12
POISSON| 284 0.4960E-02 0.5351E-02******************* 0.84E+10
POISSON| 285 0.2954E-02 0.4960E-02******************* 0.13E+12
POISSON| 286 0.8172E-02 0.2953E-02******************* -0.98E+11
POISSON| 287 0.3582E-02 0.8172E-02******************* -0.78E+11
POISSON| 288 0.5951E-02 0.3581E-02******************* -0.46E+11
POISSON| 289 0.8026E-02 0.5951E-02******************* 0.52E+11
POISSON| 290 0.4388E-02 0.8026E-02******************* 0.50E+11
POISSON| 291 0.1180E-02 0.4388E-02******************* -0.99E+11
POISSON| 292 0.4074E-02 0.1180E-02******************* 0.64E+11
POISSON| 293 0.4215E-02 0.4073E-02******************* -0.14E+11
POISSON| 294 0.1211E-02 0.4215E-02******************* -0.96E+11
POISSON| 295 0.5187E-02 0.1210E-02******************* 0.76E+11
POISSON| 296 0.6292E-02 0.5186E-02******************* -0.26E+11
POISSON| 297 0.1674E-02 0.6292E-02******************* -0.79E+11
POISSON| 298 0.4761E-02 0.1674E-02******************* 0.12E+12
POISSON| 299 0.4076E-02 0.4760E-02******************* 0.62E+10
POISSON| 300 0.3461E-02 0.4076E-02******************* -0.13E+12
POISSON| No convergence achieved within the maximum number of iterations.
8 OT SD 0.80E-01 10.2 24842.38363402 ******************** -1.90E+16
POISSON| iter pres error nabs error E_hartree delta E
POISSON| 1 0.1015E+05 0.1144E+04******************* -0.31E+18
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Poisson solver did not converge. *
* | *
* O/| *
* /| | *
* / \ pw/ps_implicit_methods.F:994 *
*******************************************************************************
===== Routine Calling Stack =====
9 implicit_poisson_solver_mixed
8 pw_poisson_solve
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp.out :
POTENTIAL ENERGY : ref = -0.664207876421E+03 new = -0.665111174295E+03
relative error : 1.35811562e-03 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp.out :
POTENTIAL ENERGY : ref = -481.71605988300001 new = -0.481913347910E+03
relative error : 4.09384857e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-xc/1H2_PBE.inp.out
Core density on regular grids: 2.0000000787 0.0000000787
Total charge density on r-space grids: 2.7580213476
Total charge density g-space grids: -2.0510206547
Overlap energy of the core charge distribution: 0.00000006104312
Self energy of the core charge distribution: -2.82094791773878
Core Hamiltonian energy: 0.42466602461867
Hartree energy: -0.00026991919427
Exchange-correlation energy: -1.09357617018894
Total energy: -3.49012792146020
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.490127921116111
Number of electrons: 2
Number of occupied orbitals: 1
Number of molecular orbitals: 1
Number of orbital functions: 10
Number of independent orbital functions: 10
Extrapolation method: previous_wf
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
1 P_Mix/Diag. 0.40E+00 0.0 0.00008930 -3.4901709021 -3.49E+00
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
2 P_Mix/Diag. 0.40E+00 0.0 0.00005369 -3.4901672380 3.66E-06
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
3 DIIS/Diag. 0.16E-07 0.0 0.00003225 -3.4901650403 2.20E-06
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
4 DIIS/Diag. 0.33E-07 0.0 0.00000005 -3.4901617443 3.30E-06
*** SCF run converged in 4 steps ***
Electronic density on regular grids: 0.7580174009 2.7580174009
Core density on regular grids: 2.0000000799 0.0000000799
Total charge density on r-space grids: 2.7580174808
Total charge density g-space grids: -2.0509977400
Overlap energy of the core charge distribution: 0.00000005862843
Self energy of the core charge distribution: -2.82094791773878
Core Hamiltonian energy: 0.42461733186436
Hartree energy: -0.00026991842105
Exchange-correlation energy: -1.09356129858799
Total energy: -3.49016174425502
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.490161744957808
DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical)
DEBUG| 1 -3.49012792 -3.49016174 -0.01691192 -0.02588613
DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%]
DEBUG| 1 x -0.00860034 0.00070605 0.00930639 -1318.09
DEBUG| 1 y 0.00629032 0.00203107 -0.00425925 209.70
DEBUG| 1 z -0.01691192 -0.02588613 -0.00897421 -34.67
*******************************************************************************
* ___ *
* / \ *
* [ABORT] A mismatch between analytical and numerical forces has been *
* \___/ detected. Check the implementation of the analytical force *
* | calculation *
* O/| *
* /| | *
* / \ cp2k_debug.F:293 *
*******************************************************************************
===== Routine Calling Stack =====
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-xc/3H2_PBE.inp.out
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.441824827662979
Spin 1
Number of electrons: 2
Number of occupied orbitals: 2
Number of molecular orbitals: 2
Spin 2
Number of electrons: 0
Number of occupied orbitals: 0
Number of molecular orbitals: 0
Number of orbital functions: 10
Number of independent orbital functions: 10
Extrapolation method: previous_wf
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
1 P_Mix/Diag. 0.40E+00 0.0 0.00323865 -3.4419482738 -3.44E+00
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
2 P_Mix/Diag. 0.40E+00 0.0 0.00194313 -3.4419582632 -9.99E-06
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
3 DIIS/Diag. 0.13E-07 0.0 0.00116586 -3.4419642559 -5.99E-06
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
4 DIIS/Diag. 0.26E-07 0.0 0.00000005 -3.4419732443 -8.99E-06
*** SCF run converged in 4 steps ***
Electronic density on regular grids: 0.7436319629 2.7436319629
Core density on regular grids: 2.0000000799 0.0000000799
Total charge density on r-space grids: 2.7436320428
Total charge density g-space grids: -2.0299439739
Overlap energy of the core charge distribution: 0.00000005862843
Self energy of the core charge distribution: -2.82094791773878
Core Hamiltonian energy: 0.58480213377746
Hartree energy: -0.00026433958870
Exchange-correlation energy: -1.20556317939356
Total energy: -3.44197324431515
Integrated absolute spin density : 9.6113580151
Ideal and single determinant S**2 : 2.000000 2.000000
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.441973243181508
DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical)
DEBUG| 1 -3.44182483 -3.44197324 -0.07420776 -0.02509710
DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%]
DEBUG| 1 x -0.01858460 0.00048443 0.01906904 -3936.35
DEBUG| 1 y 0.01702837 0.00189473 -0.01513365 798.72
DEBUG| 1 z -0.07420776 -0.02509710 0.04911066 195.68
*******************************************************************************
* ___ *
* / \ *
* [ABORT] A mismatch between analytical and numerical forces has been *
* \___/ detected. Check the implementation of the analytical force *
* | calculation *
* O/| *
* /| | *
* / \ cp2k_debug.F:293 *
*******************************************************************************
===== Routine Calling Stack =====
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-xc/1H2_PBEsol.inp.out
Core density on regular grids: 2.0000000787 0.0000000787
Total charge density on r-space grids: 2.7580272813
Total charge density g-space grids: -2.0511696822
Overlap energy of the core charge distribution: 0.00000006104312
Self energy of the core charge distribution: -2.82094791773878
Core Hamiltonian energy: 0.42465418607811
Hartree energy: -0.00026990362171
Exchange-correlation energy: -1.08630382204079
Total energy: -3.48286739628005
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.482867396052642
Number of electrons: 2
Number of occupied orbitals: 1
Number of molecular orbitals: 1
Number of orbital functions: 10
Number of independent orbital functions: 10
Extrapolation method: previous_wf
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
1 P_Mix/Diag. 0.40E+00 0.0 0.00008945 -3.4829105038 -3.48E+00
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
2 P_Mix/Diag. 0.40E+00 0.0 0.00005377 -3.4829068616 3.64E-06
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
3 DIIS/Diag. 0.14E-07 0.0 0.00003229 -3.4829046768 2.18E-06
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
4 DIIS/Diag. 0.28E-07 0.0 0.00000004 -3.4829014001 3.28E-06
*** SCF run converged in 4 steps ***
Electronic density on regular grids: 0.7580233210 2.7580233210
Core density on regular grids: 2.0000000799 0.0000000799
Total charge density on r-space grids: 2.7580234010
Total charge density g-space grids: -2.0511466746
Overlap energy of the core charge distribution: 0.00000005862843
Self energy of the core charge distribution: -2.82094791773878
Core Hamiltonian energy: 0.42460550106590
Hartree energy: -0.00026990284513
Exchange-correlation energy: -1.08628913921582
Total energy: -3.48290140010541
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.482901400620928
DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical)
DEBUG| 1 -3.48286740 -3.48290140 -0.01700228 -0.02585907
DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%]
DEBUG| 1 x -0.00854248 0.00074811 0.00929059 -1241.87
DEBUG| 1 y 0.00621550 0.00203704 -0.00417846 205.12
DEBUG| 1 z -0.01700228 -0.02585907 -0.00885678 -34.25
*******************************************************************************
* ___ *
* / \ *
* [ABORT] A mismatch between analytical and numerical forces has been *
* \___/ detected. Check the implementation of the analytical force *
* | calculation *
* O/| *
* /| | *
* / \ cp2k_debug.F:293 *
*******************************************************************************
===== Routine Calling Stack =====
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-xc/3H2_PBEsol.inp.out
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.433437519070773
Spin 1
Number of electrons: 2
Number of occupied orbitals: 2
Number of molecular orbitals: 2
Spin 2
Number of electrons: 0
Number of occupied orbitals: 0
Number of molecular orbitals: 0
Number of orbital functions: 10
Number of independent orbital functions: 10
Extrapolation method: previous_wf
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
1 P_Mix/Diag. 0.40E+00 0.0 0.00323834 -3.4335606776 -3.43E+00
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
2 P_Mix/Diag. 0.40E+00 0.0 0.00194294 -3.4335706204 -9.94E-06
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
3 DIIS/Diag. 0.14E-07 0.0 0.00116575 -3.4335765851 -5.96E-06
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
4 DIIS/Diag. 0.28E-07 0.0 0.00000004 -3.4335855316 -8.95E-06
*** SCF run converged in 4 steps ***
Electronic density on regular grids: 0.7436522795 2.7436522795
Core density on regular grids: 2.0000000799 0.0000000799
Total charge density on r-space grids: 2.7436523594
Total charge density g-space grids: -2.0300665605
Overlap energy of the core charge distribution: 0.00000005862843
Self energy of the core charge distribution: -2.82094791773878
Core Hamiltonian energy: 0.58479124551932
Hartree energy: -0.00026434703583
Exchange-correlation energy: -1.19716457102082
Total energy: -3.43358553164769
Integrated absolute spin density : 9.6114174725
Ideal and single determinant S**2 : 2.000000 2.000000
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.433585530558189
DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical)
DEBUG| 1 -3.43343752 -3.43358553 -0.07400574 -0.02516018
DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%]
DEBUG| 1 x -0.01829714 0.00051871 0.01881585 -3627.42
DEBUG| 1 y 0.01628012 0.00189861 -0.01438151 757.47
DEBUG| 1 z -0.07400574 -0.02516018 0.04884556 194.14
*******************************************************************************
* ___ *
* / \ *
* [ABORT] A mismatch between analytical and numerical forces has been *
* \___/ detected. Check the implementation of the analytical force *
* | calculation *
* O/| *
* /| | *
* / \ cp2k_debug.F:293 *
*******************************************************************************
===== Routine Calling Stack =====
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-wfn-fitting/CH3-HSE06.inp.out :
Total energy: : ref = -7.36850965923357 new = -92.95891157733271
relative error : 9.20733693e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-wfn-fitting/CH3-PBE0.inp.out :
Total energy: : ref = -7.3693624812253598 new = -191.53377947020633
relative error : 9.61524476e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp.out :
Total energy: : ref = -7.3588012860483296 new = -265.99922588338183
relative error : 9.72335253e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp.out :
Total energy: : ref = -8.07752172788651 new = -115.89887711847970
relative error : 9.30305436e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-wfn-fitting/CH4-PBE0.inp.out :
Total energy: : ref = -8.07859057532626 new = -97.88842960317737
relative error : 9.17471446e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-wfn-fitting/CH4-PBE0_TC.inp.out :
Total energy: : ref = -8.06493647364573 new = -44.45504023636347
relative error : 8.18582180e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-tddfpt/H2O_tddfpt-s-1.inp.out :
TDDFPT : CheckSum = : ref = 0.604250E+00 new = 0.102339E+01
relative error : 4.09560383e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-tddfpt/H2O_tddfpt-t-1.inp.out :
TDDFPT : CheckSum = : ref = 0.300284 new = 0.604201E+04
relative error : 9.99950301e-01 > numerical tolerance = 7e-06
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-tddfpt/NO_tddfpt-s-1.inp.out :
TDDFPT : CheckSum = : ref = 0.399639E+00 new = 0.244078+109
relative error : 6.37341342e-01 > numerical tolerance = 1e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-tddfpt/NO_tddfpt-t-1.inp.out :
TDDFPT : CheckSum = : ref = 0.37530000000000002 new = 0.889184E+55
relative error : 1.00000000e+00 > numerical tolerance = 8e-04
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-tddfpt/H2O_tddfpt-s-2.inp.out :
TDDFPT : CheckSum = : ref = 0.547986E+00 new = 0.211403E+02
relative error : 9.74078608e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-tddfpt/NO_tddfpt-t-2.inp.out :
TDDFPT : CheckSum = : ref = 0.409701E+00 new = 0.130113E+06
relative error : 9.99996851e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-tddfpt/H2O_tddfpt-s-3.inp.out :
TDDFPT : CheckSum = : ref = 0.549866E+00 new = 0.102636E+02
relative error : 9.46425621e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-tddfpt/H2O_tddfpt-t-3.inp.out :
TDDFPT : CheckSum = : ref = 0.588369E+00 new = 0.367417E+04
relative error : 9.99839863e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-tddfpt/NO_tddfpt-s-3.inp.out :
TDDFPT : CheckSum = : ref = 0.50478800000000001 new = 0.226468E+02
relative error : 9.77710405e-01 > numerical tolerance = 4e-06
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-tddfpt/NO_tddfpt-t-3.inp.out :
TDDFPT : CheckSum = : ref = 0.443382 new = 0.123392E+06
relative error : 9.99996407e-01 > numerical tolerance = 8e-06
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp.out :
Total energy: : ref = -76.41035425153540 new = -114.44084208758510
relative error : 3.32315694e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-s.inp.out :
Total energy: : ref = -17.23116251469094 new = -42.61539898959906
relative error : 5.95658778e-01 > numerical tolerance = 6e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-libxc/H2O_lda_libxc_tddfpt-s.inp.out :
Total energy: : ref = -17.132898334541299 new = -42.48502249037921
relative error : 5.96730863e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-t_uks.inp.out :
Total energy: : ref = -17.231162514734059 new = -42.61539898959904
relative error : 5.95658778e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp.out :
Total energy: : ref = -76.41035425153535 new = -114.44084208758574
relative error : 3.32315694e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-libxc/H2O_lda_libxc_tddfpt-t_uks.inp.out :
Total energy: : ref = -17.1328983345452 new = -42.48502249037922
relative error : 5.96730863e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-libxc/H2O-tpssx_libxc.inp.out :
Total energy: : ref = -33.883009632073247 new = -43.09455166420417
relative error : 2.13751894e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-libxc/diamond_br89_libxc_uks.inp.out
Number of electrons: 4
Number of occupied orbitals: 4
Number of molecular orbitals: 24
Spin 2
Number of electrons: 4
Number of occupied orbitals: 4
Number of molecular orbitals: 24
Number of orbital functions: 26
Number of independent orbital functions: 26
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: C
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 4.00
Total number of electrons 6.00
Multiplicity not specified
S [ 2.00] 2.00
P 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.327729 -5.169386470075
2 0.250004 -5.234132864548
3 0.392168E-03 -5.283376173293
4 0.761498E-05 -5.283376314668
5 0.380421E-05 -5.283376314703
6 0.253681E-05 -5.283376314710
7 0.222130E-07 -5.283376314715
Energy components [Hartree] Total Energy :: -5.283376314715
Band Energy :: -1.319879958965
Kinetic Energy :: 3.418592790890
Potential Energy :: -8.701969105605
Virial (-V/T) :: 2.545482787185
Core Energy :: -8.292465667189
XC Energy :: -1.376292838465
Coulomb Energy :: 4.385382190940
Total Pseudopotential Energy :: -11.745572153176
Local Pseudopotential Energy :: -12.400015541950
Nonlocal Pseudopotential Energy :: 0.654443388773
Confinement :: 0.345136950967
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.483556 -13.158223
1 1 2.000 -0.176384 -4.799657
Total Electron Density at R=0: 0.000353
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
4 5.788 0.691
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
4 5.788 0.691
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-libxc/diamond_br89_libxc.inp.out
Maximum number of particle pairs: 849
Average number of matrix element: 17999
Maximum number of matrix elements: 143481
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 3
Percentage non-zero blocks: 100.00
Average number of blocks per CPU: 1
Maximum number of blocks per CPU: 2
Average number of matrix elements per CPU: 44
Maximum number of matrix elements per CPU: 348
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 24
Number of orbital functions: 26
Number of independent orbital functions: 26
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: C
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 4.00
Total number of electrons 6.00
Multiplicity not specified
S [ 2.00] 2.00
P 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.327729 -5.169386470075
2 0.250004 -5.234132864548
3 0.392168E-03 -5.283376173293
4 0.761498E-05 -5.283376314668
5 0.380421E-05 -5.283376314703
6 0.253681E-05 -5.283376314710
7 0.222130E-07 -5.283376314715
Energy components [Hartree] Total Energy :: -5.283376314715
Band Energy :: -1.319879958965
Kinetic Energy :: 3.418592790890
Potential Energy :: -8.701969105605
Virial (-V/T) :: 2.545482787185
Core Energy :: -8.292465667189
XC Energy :: -1.376292838465
Coulomb Energy :: 4.385382190940
Total Pseudopotential Energy :: -11.745572153176
Local Pseudopotential Energy :: -12.400015541950
Nonlocal Pseudopotential Energy :: 0.654443388773
Confinement :: 0.345136950967
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.483556 -13.158223
1 1 2.000 -0.176384 -4.799657
Total Electron Density at R=0: 0.000353
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 11.576 0.691
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_aa_planar.inp.out :
Total energy: : ref = -17.233246473321387 new = -43.54231456741600
relative error : 6.04218410e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_planar.inp.out :
Total energy: : ref = -17.230576823598504 new = -44.90174367437676
relative error : 6.16260407e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-2-2/H2O_spatial_rho_dep_dielec.inp.out
POISSON| 225 NaN NaN NaN NaN
POISSON| 226 NaN NaN NaN NaN
POISSON| 227 NaN NaN NaN NaN
POISSON| 228 NaN NaN NaN NaN
POISSON| 229 NaN NaN NaN NaN
POISSON| 230 NaN NaN NaN NaN
POISSON| 231 NaN NaN NaN NaN
POISSON| 232 NaN NaN NaN NaN
POISSON| 233 NaN NaN NaN NaN
POISSON| 234 NaN NaN NaN NaN
POISSON| 235 NaN NaN NaN NaN
POISSON| 236 NaN NaN NaN NaN
POISSON| 237 NaN NaN NaN NaN
POISSON| 238 NaN NaN NaN NaN
POISSON| 239 NaN NaN NaN NaN
POISSON| 240 NaN NaN NaN NaN
POISSON| 241 NaN NaN NaN NaN
POISSON| 242 NaN NaN NaN NaN
POISSON| 243 NaN NaN NaN NaN
POISSON| 244 NaN NaN NaN NaN
POISSON| 245 NaN NaN NaN NaN
POISSON| 246 NaN NaN NaN NaN
POISSON| 247 NaN NaN NaN NaN
POISSON| 248 NaN NaN NaN NaN
POISSON| 249 NaN NaN NaN NaN
POISSON| 250 NaN NaN NaN NaN
POISSON| 251 NaN NaN NaN NaN
POISSON| 252 NaN NaN NaN NaN
POISSON| 253 NaN NaN NaN NaN
POISSON| 254 NaN NaN NaN NaN
POISSON| 255 NaN NaN NaN NaN
POISSON| 256 NaN NaN NaN NaN
POISSON| 257 NaN NaN NaN NaN
POISSON| 258 NaN NaN NaN NaN
POISSON| 259 NaN NaN NaN NaN
POISSON| 260 NaN NaN NaN NaN
POISSON| 261 NaN NaN NaN NaN
POISSON| 262 NaN NaN NaN NaN
POISSON| 263 NaN NaN NaN NaN
POISSON| 264 NaN NaN NaN NaN
POISSON| 265 NaN NaN NaN NaN
POISSON| 266 NaN NaN NaN NaN
POISSON| 267 NaN NaN NaN NaN
POISSON| 268 NaN NaN NaN NaN
POISSON| 269 NaN NaN NaN NaN
POISSON| 270 NaN NaN NaN NaN
POISSON| 271 NaN NaN NaN NaN
POISSON| 272 NaN NaN NaN NaN
POISSON| 273 NaN NaN NaN NaN
POISSON| 274 NaN NaN NaN NaN
POISSON| 275 NaN NaN NaN NaN
POISSON| 276 NaN NaN NaN NaN
POISSON| 277 NaN NaN NaN NaN
POISSON| 278 NaN NaN NaN NaN
POISSON| 279 NaN NaN NaN NaN
POISSON| 280 NaN NaN NaN NaN
POISSON| 281 NaN NaN NaN NaN
POISSON| 282 NaN NaN NaN NaN
POISSON| 283 NaN NaN NaN NaN
POISSON| 284 NaN NaN NaN NaN
POISSON| 285 NaN NaN NaN NaN
POISSON| 286 NaN NaN NaN NaN
POISSON| 287 NaN NaN NaN NaN
POISSON| 288 NaN NaN NaN NaN
POISSON| 289 NaN NaN NaN NaN
POISSON| 290 NaN NaN NaN NaN
POISSON| 291 NaN NaN NaN NaN
POISSON| 292 NaN NaN NaN NaN
POISSON| 293 NaN NaN NaN NaN
POISSON| 294 NaN NaN NaN NaN
POISSON| 295 NaN NaN NaN NaN
POISSON| 296 NaN NaN NaN NaN
POISSON| 297 NaN NaN NaN NaN
POISSON| 298 NaN NaN NaN NaN
POISSON| 299 NaN NaN NaN NaN
POISSON| 300 NaN NaN NaN NaN
POISSON| No convergence achieved within the maximum number of iterations.
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 init_scf_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-1/Ar-qmmm.inp.out :
Total energy: : ref = -5.2387720527083701 new = -7.55282578765486
relative error : 3.06382512e-01 > numerical tolerance = 4e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp.out
Number of non-zero blocks: 6
Percentage non-zero blocks: 100.00
Average number of blocks per CPU: 1
Maximum number of blocks per CPU: 2
Average number of matrix elements per CPU: 7
Maximum number of matrix elements per CPU: 26
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Number of orbital functions: 6
Number of independent orbital functions: 6
Extrapolation method: previous_wf
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Adding QM/MM electrostatic potential to the Kohn-Sham potential.
1 P_Mix/Diag. 0.40E+00 0.0 0.00082721 -34.1070774301 -3.41E+01
Adding QM/MM electrostatic potential to the Kohn-Sham potential.
2 P_Mix/Diag. 0.40E+00 0.0 0.00049653 -34.1070771427 2.87E-07
Adding QM/MM electrostatic potential to the Kohn-Sham potential.
3 DIIS/Diag. 0.12E-06 0.0 0.00029798 -34.1070769688 1.74E-07
Adding QM/MM electrostatic potential to the Kohn-Sham potential.
4 DIIS/Diag. 0.24E-06 0.0 0.00000008 -34.1070767069 2.62E-07
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -0.4511052049 7.5488947951
Core density on regular grids: 7.9931761912 -0.0068238088
Total charge density on r-space grids: 7.5420709863
Total charge density g-space grids: 0.0000011233
Overlap energy of the core charge distribution: 0.00000001832572
Self energy of the core charge distribution: -43.83289054591484
Core Hamiltonian energy: 9.99518440471940
Hartree energy: 0.00127127832915
Exchange-correlation energy: -0.29021979800106
QM/MM Electrostatic energy: 0.01957793564565
Total energy: -34.10707670689597
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 H 1 1.990079 -0.990079
2 H 1 1.989095 -0.989095
3 O 2 4.020826 1.979174
# Total charge 8.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 H 1 1.000 0.001 0.999
2 H 1 1.000 0.001 0.999
3 O 2 6.000 0.175 5.825
Total Charge 7.822
!-----------------------------------------------------------------------------!
Adding QM/MM electrostatic potential to the Kohn-Sham potential.
QMMM| QM/MM Nuclear Electrostatic Potential : -0.014707410
QMMM| QMMM Total Energy (QM + QMMM electronic + QMMM nuclear): -34.121784116
QMMM| MM energy NOT included in the above term! Check for: FORCE_EVAL ( QMMM )
QMMM| that includes both QM, QMMM and MM energy terms!
ENERGY| Total FORCE_EVAL ( QMMM ) energy (a.u.): -34.120075401113425
DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical)
DEBUG| 1 -34.11928916 -34.12007540 -0.39312064 -0.43998459
DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%]
DEBUG| 1 x -0.50137599 -0.58149254 -0.08011655 -13.78
DEBUG| 1 y 0.00636549 -0.13467360 -0.14103909 -104.73
DEBUG| 1 z -0.39312064 -0.43998459 -0.04686395 -10.65
*******************************************************************************
* ___ *
* / \ *
* [ABORT] A mismatch between analytical and numerical forces has been *
* \___/ detected. Check the implementation of the analytical force *
* | calculation *
* O/| *
* /| | *
* / \ cp2k_debug.F:293 *
*******************************************************************************
===== Routine Calling Stack =====
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp.out :
Total energy: : ref = -16.86188849951898 new = -34.28755064773986
relative error : 5.08221259e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp.out :
Total energy: : ref = -16.833420207373582 new = -34.21893284393126
relative error : 5.08067061e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp.out :
Total Energy = : ref = -16.8201504947 new = -41.6184135521
relative error : 5.95848350e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp.out :
Total energy: : ref = -16.86188849951898 new = -34.28755064773986
relative error : 5.08221259e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp.out :
Total energy: : ref = -16.78375982392699 new = -34.30114537908600
relative error : 5.10693896e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp.out :
Total energy: : ref = -16.89896479547879 new = -34.27093977122520
relative error : 5.06901039e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp.out :
Total energy: : ref = -16.87501328402680 new = -34.27815982995465
relative error : 5.07703641e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp.out :
Total energy: : ref = -16.693619987880659 new = -34.10602722685283
relative error : 5.10537540e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp.out :
Total energy: : ref = -16.76034008277382 new = -34.15180247321491
relative error : 5.09239956e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp.out :
Total Energy = : ref = -16.5977721447 new = -41.6025427344
relative error : 6.01039479e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp.out :
Total energy: : ref = -16.85836829399452 new = -34.27867491685289
relative error : 5.08196617e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp.out :
Total energy: : ref = -16.67363982385439 new = -34.00464516738415
relative error : 5.09665819e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp.out :
Total Energy = : ref = -16.8984814277 new = -41.7174246091
relative error : 5.94929898e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp.out
Total charge density g-space grids: 0.0000012520
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -43.83289054591484
Core Hamiltonian energy: 9.25865428174683
Hartree energy: 0.00066058634536
Exchange-correlation energy: -0.34036203626938
QM/MM Electrostatic energy: 0.00686212222122
Total energy: -34.90707559187081
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 H 1 1.979672 -0.979672
2 H 1 1.978255 -0.978255
3 O 2 4.042073 1.957927
# Total charge 8.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 H 1 1.000 0.004 0.996
2 H 1 1.000 0.005 0.995
3 O 2 6.000 0.285 5.715
Total Charge 7.705
!-----------------------------------------------------------------------------!
QMMM| QM/MM Nuclear Electrostatic Potential : -0.009294623
QMMM| QMMM Total Energy (QM + QMMM electronic + QMMM nuclear): -34.916370215
QMMM| MM energy NOT included in the above term! Check for: FORCE_EVAL ( QMMM )
QMMM| that includes both QM, QMMM and MM energy terms!
ENERGY| Total FORCE_EVAL ( QMMM ) energy (a.u.): -34.678627562794212
Translating the system in order to center the QM fragment in the QM box.
MODULE QM/MM first QM, then MM (0 charges): ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 H 1 3.518571 3.228741 4.248741 1.00 1.0079
2 1 H 1 4.461380 3.228741 2.915408 1.00 1.0079
3 2 O 8 1.538620 2.771259 1.751259 6.00 15.9994
MODULE FIST: ATOMIC COORDINATES IN ANGSTROM
Atom Kind ATM_TYP X Y Z q(eff) Mass
1 1 O 1.900592 2.280679 0.907091 0.00 15.9994
2 2 H 0.989376 1.931919 1.126304 0.00 1.0079
3 2 H 1.984283 2.395653 -0.082745 0.00 1.0079
4 1 O 2.070581 5.346524 4.803835 0.00 15.9994
5 2 H 2.017443 5.873919 5.651791 0.00 1.0079
6 2 H 1.427968 4.581507 4.846260 0.00 1.0079
7 3 _QM_ 1.538620 2.771259 1.751259 0.00 15.9994
8 4 _QM_ 3.518571 3.228741 4.248741 0.00 1.0079
9 4 _QM_ 4.461380 3.228741 2.915408 0.00 1.0079
QMMM| Information on the QM/MM Electrostatic Potential:
QMMM| QM/MM Coupling computed collocating the Gaussian Potential Functions.
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ GEOMETRY wrong or EMAX_SPLINE too small! *
* | *
* O/| *
* /| | *
* / \ fist_neighbor_lists.F:607 *
*******************************************************************************
===== Routine Calling Stack =====
13 build_neighbor_lists
12 build_fist_neighbor_lists
11 list_control
10 fist_calc_energy_force
9 cp_eval_at
8 cg_eval1d
7 cg_mnbrak
6 linmin_gold
5 cg_linmin
4 cp_cg_main
3 geoopt_cg
2 cp_geo_opt
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp.out :
Total Energy = : ref = -17.1591059585 new = -34.5857641922
relative error : 5.03867954e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp.out :
Total Energy = : ref = -17.1808130385 new = -34.7161539408
relative error : 5.05106094e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp.out :
Total Energy = : ref = -17.1808263887 new = -34.8613297699
relative error : 5.07166637e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp.out :
Total Energy = : ref = -17.4328106395 new = -34.8477220613
relative error : 4.99743180e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp.out :
Total Energy = : ref = -17.4328106395 new = -34.8477220613
relative error : 4.99743180e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp.out :
Total energy: : ref = -33.47241414134169 new = -82.55690193159727
relative error : 5.94553413e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp.out :
Total energy: : ref = -50.19552620359779 new = -123.51674395833810
relative error : 5.93613590e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_all.inp.out :
Total Spread : ref = 121.0552249429 new = 170.6418979104
relative error : 2.90589085e-01 > numerical tolerance = 2e-04
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene2.inp.out
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.20E+00 0.1 70071.33370775 ******************** 6.93+200
2 Broy./Diag. 0.20E+00 0.3 53.24251768 ******************** -1.02+200
*** WARNING in qs_mo_occupation.F:510 :: Total number of electrons is not ***
*** accurate ***
3 Broy./Diag. 0.20E+00 0.3 76412.22855295 ******************** -4.91+200
*** WARNING in qs_mo_occupation.F:510 :: Total number of electrons is not ***
*** accurate ***
4 Broy./Diag. 0.20E+00 0.3 307.65115015 ******************** -4.17+199
5 Broy./Diag. 0.20E+00 0.3 1948.95992179 ******************** -5.04+199
Leaving inner SCF loop after reaching 5 steps.
Electronic density on regular grids: ****************************************
Core density on regular grids: 31.9999999945 -0.0000000055
Total charge density on r-space grids:********************
Total charge density g-space grids: ********************
Overlap energy of the core charge distribution: 0.00000002651409
Self energy of the core charge distribution: -82.06393942512820
Core Hamiltonian energy: 78.08027099821948
Hartree energy: *************************
Exchange-correlation energy: *************************
Electronic entropic energy: 0.00000000000000
Fermi energy: *************************
Total energy: *************************
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Si 1 19.140456 -15.140456
2 Si 1 -25.367073 29.367073
3 Si 1 2.674038 1.325962
4 Si 1 8.421052 -4.421052
5 Si 1 28.906179 -24.906179
6 Si 1 -32.598497 36.598497
7 Si 1 48.525919 -44.525919
8 Si 1 -17.702074 21.702074
# Total charge 32.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Si 1 4.000 ******** ********
2 Si 1 4.000 ******** ********
3 Si 1 4.000 ******** ********
4 Si 1 4.000 ******** ********
5 Si 1 4.000 ******** ********
6 Si 1 4.000 ******** ********
7 Si 1 4.000 ******** ********
8 Si 1 4.000 ******** ********
Total Charge ********
!-----------------------------------------------------------------------------!
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: Those with energy in the range between
-0.463042 and -0.074234 a.u.
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
LOCALIZATION| Spin 1 : 37 orbitals in the selected energy range are localized.
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ qs_loc_utils.F:511 *
*******************************************************************************
===== Routine Calling Stack =====
5 qs_loc_env_init
4 qs_loc_init
3 scf_post_calculation_gpw
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene1.inp.out
4 **************************** 2.000000
5 **************************** 2.000000
6 **************************** 2.000000
7 **************************** 2.000000
8 **************************** 2.000000
9 **************************** 2.000000
10 **************************** 2.000000
11 **************************** 2.000000
12 **************************** 2.000000
13 **************************** 2.000000
14 **************************** 2.000000
15 **************************** 2.000000
16 **************************** 2.000000
17 **************************** 0.000000
18 **************************** 0.000000
19 **************************** 0.000000
20 **************************** 0.000000
21 **************************** 0.000000
22 **************************** 0.000000
23 **************************** 0.000000
24 **************************** 0.000000
25 **************************** 0.000000
26 **************************** 0.000000
27 **************************** 0.000000
28 **************************** 0.000000
29 **************************** 0.000000
30 **************************** 0.000000
31 **************************** 0.000000
32 **************************** 0.000000
33 **************************** 0.000000
34 **************************** 0.000000
35 **************************** 0.000000
36 **************************** 0.000000
# Sum 32.000000
Fermi energy: ************************
HOMO-LUMO gap:************************ = ****** eV
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Si 1 19.140456 -15.140456
2 Si 1 -25.367073 29.367073
3 Si 1 2.674038 1.325962
4 Si 1 8.421052 -4.421052
5 Si 1 28.906179 -24.906179
6 Si 1 -32.598497 36.598497
7 Si 1 48.525919 -44.525919
8 Si 1 -17.702074 21.702074
# Total charge 32.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Si 1 4.000 ******** ********
2 Si 1 4.000 ******** ********
3 Si 1 4.000 ******** ********
4 Si 1 4.000 ******** ********
5 Si 1 4.000 ******** ********
6 Si 1 4.000 ******** ********
7 Si 1 4.000 ******** ********
8 Si 1 4.000 ******** ********
Total Charge ********
!-----------------------------------------------------------------------------!
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: Those with energy in the range between
-0.316044 and 0.110983 a.u.
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
LOCALIZATION| Spin 1 : 37 orbitals in the selected energy range are localized.
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ qs_loc_utils.F:511 *
*******************************************************************************
===== Routine Calling Stack =====
5 qs_loc_env_init
4 qs_loc_init
3 scf_post_calculation_gpw
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-6-2/si8_noort_broy_wc_direct_ene.inp.out
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.20E+00 0.1 70071.33370775 ******************** 6.93+200
2 Broy./Diag. 0.20E+00 0.3 53.24251768 ******************** -1.02+200
*** WARNING in qs_mo_occupation.F:510 :: Total number of electrons is not ***
*** accurate ***
3 Broy./Diag. 0.20E+00 0.3 76412.22855295 ******************** -4.91+200
*** WARNING in qs_mo_occupation.F:510 :: Total number of electrons is not ***
*** accurate ***
4 Broy./Diag. 0.20E+00 0.3 307.65115015 ******************** -4.17+199
5 Broy./Diag. 0.20E+00 0.3 1948.95992179 ******************** -5.04+199
Leaving inner SCF loop after reaching 5 steps.
Electronic density on regular grids: ****************************************
Core density on regular grids: 31.9999999945 -0.0000000055
Total charge density on r-space grids:********************
Total charge density g-space grids: ********************
Overlap energy of the core charge distribution: 0.00000002651409
Self energy of the core charge distribution: -82.06393942512820
Core Hamiltonian energy: 78.08027099821948
Hartree energy: *************************
Exchange-correlation energy: *************************
Electronic entropic energy: 0.00000000000000
Fermi energy: *************************
Total energy: *************************
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Si 1 19.140456 -15.140456
2 Si 1 -25.367073 29.367073
3 Si 1 2.674038 1.325962
4 Si 1 8.421052 -4.421052
5 Si 1 28.906179 -24.906179
6 Si 1 -32.598497 36.598497
7 Si 1 48.525919 -44.525919
8 Si 1 -17.702074 21.702074
# Total charge 32.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Si 1 4.000 ******** ********
2 Si 1 4.000 ******** ********
3 Si 1 4.000 ******** ********
4 Si 1 4.000 ******** ********
5 Si 1 4.000 ******** ********
6 Si 1 4.000 ******** ********
7 Si 1 4.000 ******** ********
8 Si 1 4.000 ******** ********
Total Charge ********
!-----------------------------------------------------------------------------!
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: Those with energy in the range between
-0.367493 and -0.110248 a.u.
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by direct algorithm
LOCALIZATION| Spin 1 : 37 orbitals in the selected energy range are localized.
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ qs_loc_utils.F:511 *
*******************************************************************************
===== Routine Calling Stack =====
5 qs_loc_env_init
4 qs_loc_init
3 scf_post_calculation_gpw
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-6-2/si8_lsd_broy_stm.inp.out
Number of molecular orbitals: 36
Spin 2
Number of electrons: 16
Number of occupied orbitals: 16
Number of molecular orbitals: 36
Number of orbital functions: 104
Number of independent orbital functions: 104
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.195541 -3.582494092186
2 0.773517E-01 -3.657362253026
3 0.413237E-02 -3.666974954558
4 0.237669E-02 -3.666990677417
5 0.213903E-02 -3.666992145309
6 0.199987E-02 -3.666992932869
7 0.243200E-05 -3.666998397025
8 0.782699E-08 -3.666998397033
Energy components [Hartree] Total Energy :: -3.666998397033
Band Energy :: -1.003216345610
Kinetic Energy :: 1.369497204524
Potential Energy :: -5.036495601557
Virial (-V/T) :: 3.677623864378
Core Energy :: -5.652967288373
XC Energy :: -0.972340293300
Coulomb Energy :: 2.958309184640
Total Pseudopotential Energy :: -7.068603880017
Local Pseudopotential Energy :: -7.902613087561
Nonlocal Pseudopotential Energy :: 0.834009207544
Confinement :: 0.461393871202
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.374799 -10.198801
1 1 2.000 -0.126809 -3.450652
Total Electron Density at R=0: 0.000023
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
16 15.731 1.017
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
16 15.731 1.017
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.20E+00 0.1 310.30097431 19560792.3118266203 1.96E+07
2 Broy./Diag. 0.20E+00 0.1 13.66364364 16452689.8250499703 -3.11E+06
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Bad condition number R_COND = 0.000E+00 (smaller than the machine *
* | working precision) *
* O/| *
* /| | *
* / \ common/mathlib.F:709 *
*******************************************************************************
===== Routine Calling Stack =====
6 broyden_mixing
5 gspace_mixing
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-6-2/si8_lsd_broy_wc_ene.inp.out
Number of molecular orbitals: 36
Spin 2
Number of electrons: 16
Number of occupied orbitals: 16
Number of molecular orbitals: 36
Number of orbital functions: 104
Number of independent orbital functions: 104
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.195541 -3.582494092186
2 0.773517E-01 -3.657362253026
3 0.413237E-02 -3.666974954558
4 0.237669E-02 -3.666990677417
5 0.213903E-02 -3.666992145309
6 0.199987E-02 -3.666992932869
7 0.243200E-05 -3.666998397025
8 0.782699E-08 -3.666998397033
Energy components [Hartree] Total Energy :: -3.666998397033
Band Energy :: -1.003216345610
Kinetic Energy :: 1.369497204524
Potential Energy :: -5.036495601557
Virial (-V/T) :: 3.677623864378
Core Energy :: -5.652967288373
XC Energy :: -0.972340293300
Coulomb Energy :: 2.958309184640
Total Pseudopotential Energy :: -7.068603880017
Local Pseudopotential Energy :: -7.902613087561
Nonlocal Pseudopotential Energy :: 0.834009207544
Confinement :: 0.461393871202
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.374799 -10.198801
1 1 2.000 -0.126809 -3.450652
Total Electron Density at R=0: 0.000023
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
16 15.731 1.017
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
16 15.731 1.017
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.20E+00 0.1 310.30097431 19560792.3122025691 1.96E+07
2 Broy./Diag. 0.20E+00 0.1 13.66364364 16452689.8253429383 -3.11E+06
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Bad condition number R_COND = 0.000E+00 (smaller than the machine *
* | working precision) *
* O/| *
* /| | *
* / \ common/mathlib.F:709 *
*******************************************************************************
===== Routine Calling Stack =====
6 broyden_mixing
5 gspace_mixing
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-6-2/si8_lsd_broy_wc.inp.out
Number of occupied orbitals: 16
Number of molecular orbitals: 36
Spin 2
Number of electrons: 16
Number of occupied orbitals: 16
Number of molecular orbitals: 36
Number of orbital functions: 104
Number of independent orbital functions: 104
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.195541 -3.582494092186
2 0.773517E-01 -3.657362253026
3 0.413237E-02 -3.666974954558
4 0.237669E-02 -3.666990677417
5 0.213903E-02 -3.666992145309
6 0.199987E-02 -3.666992932869
7 0.243200E-05 -3.666998397025
8 0.782699E-08 -3.666998397033
Energy components [Hartree] Total Energy :: -3.666998397033
Band Energy :: -1.003216345610
Kinetic Energy :: 1.369497204524
Potential Energy :: -5.036495601557
Virial (-V/T) :: 3.677623864378
Core Energy :: -5.652967288373
XC Energy :: -0.972340293300
Coulomb Energy :: 2.958309184640
Total Pseudopotential Energy :: -7.068603880017
Local Pseudopotential Energy :: -7.902613087561
Nonlocal Pseudopotential Energy :: 0.834009207544
Confinement :: 0.461393871202
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.374799 -10.198801
1 1 2.000 -0.126809 -3.450652
Total Electron Density at R=0: 0.000023
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
16 15.731 1.017
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
16 15.731 1.017
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-12/water_3_dist_2.inp.out :
POTENTIAL ENERGY : ref = -0.146090953012E-03 new = -0.900304983224E-02
relative error : 9.83773171e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-12/water_3_dist_3.inp.out :
POTENTIAL ENERGY : ref = 0.125671951245E-02 new = -0.772614993913E-02
relative error : 1.16265792e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-12/water_massive.inp.out :
POTENTIAL ENERGY : ref = -6.4367113013499999 new = -0.657906095214E+01
relative error : 2.16367734e-02 > numerical tolerance = 2e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-12/water_3_dist_startC.inp.out :
POTENTIAL ENERGY : ref = -0.145189973904E-03 new = -0.900306537979E-02
relative error : 9.83873273e-01 > numerical tolerance = 7.0E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-12/water_3_g3x3_fxd.inp.out :
POTENTIAL ENERGY : ref = -0.151680542408E-03 new = -0.900306794850E-02
relative error : 9.83152349e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-12/water_3_dist_inter.inp.out :
POTENTIAL ENERGY : ref = 0.313590831335E-02 new = -0.576609575337E-02
relative error : 1.54385297e+00 > numerical tolerance = 6e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-12/water_3_dist_inter2.inp.out :
POTENTIAL ENERGY : ref = -0.00015041643107799999 new = -0.889478713837E-02
relative error : 9.83089373e-01 > numerical tolerance = 1e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-12/water_3_dist_mix.inp.out :
POTENTIAL ENERGY : ref = 0.237036295788E-02 new = -0.640423523454E-02
relative error : 1.37012428e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-12/water_3_g3x3_ext.inp.out :
POTENTIAL ENERGY : ref = 0.385661810330E-02 new = -0.475272188053E-02
relative error : 1.81145461e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-12/water_3_rg3x3_ext.inp.out :
POTENTIAL ENERGY : ref = 0.113447756830E-02 new = -0.753055711747E-02
relative error : 1.15064989e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-12/water_3_dist_2_restr.inp.out :
POTENTIAL ENERGY : ref = 0.705966204146E-03 new = -0.799947894409E-02
relative error : 1.08825152e+00 > numerical tolerance = 3e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-12/interface.inp.out :
POTENTIAL ENERGY : ref = -0.582242994901E+00 new = -0.735278778114E+00
relative error : 2.08133007e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-12/nptf_ortho.inp.out :
POTENTIAL ENERGY : ref = -1.68009364663 new = -0.168041642949E+01
relative error : 1.92085042e-04 > numerical tolerance = 4e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-12/nptf_ortho_screen.inp.out :
POTENTIAL ENERGY : ref = -1.68087079556 new = -0.168120359375E+01
relative error : 1.97952343e-04 > numerical tolerance = 8e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-lvlshift/c2h2-gpw-inverse.inp.out :
Total energy: : ref = -12.473871092222 new = -32.50190280909845
relative error : 6.16211052e-01 > numerical tolerance = 1.0E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-lvlshift/c2h2-gpw-inverse.inp.out :
HOMO-LUMO gap: : ref = 0.261219 new = 0.101704
relative error : 1.56842405e+00 > numerical tolerance = 1.0E-8
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-lvlshift/c2h2-gpw-off.inp.out :
Total energy: : ref = -12.473871092222 new = -32.50190280909845
relative error : 6.16211052e-01 > numerical tolerance = 1.0E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-lvlshift/c2h2-gpw-off.inp.out :
HOMO-LUMO gap: : ref = 0.261219 new = 0.101704
relative error : 1.56842405e+00 > numerical tolerance = 1.0E-8
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-lvlshift/c2h2-gpw-reduce.inp.out :
Total energy: : ref = -12.473871092222 new = -32.50190280909844
relative error : 6.16211052e-01 > numerical tolerance = 1.0E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-lvlshift/c2h2-gpw-reduce.inp.out :
HOMO-LUMO gap: : ref = 0.261219 new = 0.101704
relative error : 1.56842405e+00 > numerical tolerance = 1.0E-8
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-lvlshift/c2h2-gpw-restore.inp.out :
Total energy: : ref = -12.473871092222 new = -32.50190280909845
relative error : 6.16211052e-01 > numerical tolerance = 1.0E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-lvlshift/c2h2-gpw-restore.inp.out :
HOMO-LUMO gap: : ref = 0.261219 new = 0.101704
relative error : 1.56842405e+00 > numerical tolerance = 1.0E-8
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-plus_u/H2O-rks-diag.inp.out :
DFT+U energy: : ref = 0.0081038813389099993 new = -0.05974826042072
relative error : 1.13563376e+00 > numerical tolerance = 1E-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-plus_u/H2O-rks-otcg.inp.out :
DFT+U energy: : ref = 0.0081042461219499994 new = -0.05261269242954
relative error : 1.15403595e+00 > numerical tolerance = 2e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-plus_u/H2O-uks-diag.inp.out :
DFT+U energy: : ref = 0.00708260994985 new = -0.06806948322636
relative error : 1.10404971e+00 > numerical tolerance = 3e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-plus_u/H2O-uks-otcg.inp.out :
DFT+U energy: : ref = 0.0070825676291199997 new = -0.08527340844532
relative error : 1.08305717e+00 > numerical tolerance = 1e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-plus_u/H2O-rks-diag-mulliken.inp.out :
DFT+U energy: : ref = 0.040164611842749998 new = -9.69043158605895
relative error : 1.00414477e+00 > numerical tolerance = 2e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-plus_u/H2O-rks-otcg-mulliken.inp.out :
DFT+U energy: : ref = 0.040161615018089999 new = -11.11974335050323
relative error : 1.00361174e+00 > numerical tolerance = 9e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-plus_u/H2O-uks-diag-mulliken.inp.out :
DFT+U energy: : ref = 0.04340477284228 new = -10.51788302928809
relative error : 1.00412676e+00 > numerical tolerance = 5e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-plus_u/H2O-uks-otcg-mulliken.inp.out :
DFT+U energy: : ref = 0.043408072784850003 new = -25.84434346840261
relative error : 1.00167960e+00 > numerical tolerance = 2e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-plus_u/H2O-rks-diag-lowdin.inp.out :
DFT+U energy: : ref = 0.03063888608545 new = 0.02394497388527
relative error : 2.79553957e-01 > numerical tolerance = 1E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-plus_u/H2O-rks-otcg-lowdin.inp.out :
DFT+U energy: : ref = 0.03063889566711 new = 0.02406455400018
relative error : 2.73196074e-01 > numerical tolerance = 1E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-plus_u/H2O-uks-diag-lowdin.inp.out :
DFT+U energy: : ref = 0.032790918772759997 new = 0.00275656132052
relative error : 1.08955884e+01 > numerical tolerance = 1E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-plus_u/H2O-uks-otcg-lowdin.inp.out :
DFT+U energy: : ref = 0.032790998507939997 new = 0.00235590521432
relative error : 1.29186408e+01 > numerical tolerance = 1e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-plus_u/H2O-rks-u_ramping.inp.out :
DFT+U energy: : ref = 0.040161578938120002 new = -0.02542022124449
relative error : 2.57990674e+00 > numerical tolerance = 1e-06
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-plus_u/H2O-uks-u_ramping.inp.out :
DFT+U energy: : ref = 0.040166725912200003 new = -4.92215485054872
relative error : 1.00816039e+00 > numerical tolerance = 3e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-plus_u/H2O-rks-u_ramping_reset.inp.out :
DFT+U energy: : ref = 0.040160303621210001 new = 0.00000000000000
relative error : 4.01603036e-02 > numerical tolerance = 1e-06
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-plus_u/H2O-uks-u_ramping_reset.inp.out :
DFT+U energy: : ref = 0.040165185327229999 new = 0.00000000000000
relative error : 4.01651853e-02 > numerical tolerance = 3e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-embed/H2O_H2_pbe.inp.out
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2643 v4 @ 3.40GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 264035296 264035296 264035296 264035296
MEMORY| MemFree 249972900 249972900 249972900 249972900
MEMORY| Buffers 373804 373804 373804 373804
MEMORY| Cached 9874088 9874088 9874088 9874088
MEMORY| Slab 1732116 1732116 1732116 1732116
MEMORY| SReclaimable 1665240 1665240 1665240 1665240
MEMORY| MemLikelyFree 261886032 261886032 261886032 261886032
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
MIXED_ENV| Number of created MPI groups: 1
MIXED_ENV| Task to group correspondence:
( 0 : 0) ( 1 : 0) ( 2 : 0) ( 3 : 0)
( 4 : 0) ( 5 : 0) ( 6 : 0) ( 7 : 0)
( 8 : 0) ( 9 : 0) ( 10 : 0) ( 11 : 0)
CELL_TOP| Volume [angstrom^3]: 125.000
CELL_TOP| Vector a [angstrom 5.000 0.000 0.000 |a| = 5.000
CELL_TOP| Vector b [angstrom 0.000 5.000 0.000 |b| = 5.000
CELL_TOP| Vector c [angstrom 0.000 0.000 5.000 |c| = 5.000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 125.000
CELL| Vector a [angstrom]: 5.000 0.000 0.000 |a| = 5.000
CELL| Vector b [angstrom]: 0.000 5.000 0.000 |b| = 5.000
CELL| Vector c [angstrom]: 0.000 0.000 5.000 |c| = 5.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 125.000
CELL_REF| Vector a [angstrom 5.000 0.000 0.000 |a| = 5.000
CELL_REF| Vector b [angstrom 0.000 5.000 0.000 |b| = 5.000
CELL_REF| Vector c [angstrom 0.000 0.000 5.000 |c| = 5.000
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-embed/H2O_H2_pbe_mp2.inp.out
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
MIXED_ENV| Number of created MPI groups: 1
MIXED_ENV| Task to group correspondence:
( 0 : 0) ( 1 : 0) ( 2 : 0) ( 3 : 0)
( 4 : 0) ( 5 : 0) ( 6 : 0) ( 7 : 0)
( 8 : 0) ( 9 : 0) ( 10 : 0) ( 11 : 0)
CELL_TOP| Volume [angstrom^3]: 125.000
CELL_TOP| Vector a [angstrom 5.000 0.000 0.000 |a| = 5.000
CELL_TOP| Vector b [angstrom 0.000 5.000 0.000 |b| = 5.000
CELL_TOP| Vector c [angstrom 0.000 0.000 5.000 |c| = 5.000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: YES
SUBCELL GRID INFO FOR THE NONBONDED NEIGHBOR LISTS
NUMBER OF SUBCELLS :: 2 2 2
NUMBER OF PERIODIC IMAGES :: 1 1 1
NUMBER OF INTERACTING SUBCELLS :: 2 2 2
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 125.000
CELL| Vector a [angstrom]: 5.000 0.000 0.000 |a| = 5.000
CELL| Vector b [angstrom]: 0.000 5.000 0.000 |b| = 5.000
CELL| Vector c [angstrom]: 0.000 0.000 5.000 |c| = 5.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 125.000
CELL_REF| Vector a [angstrom 5.000 0.000 0.000 |a| = 5.000
CELL_REF| Vector b [angstrom 0.000 5.000 0.000 |b| = 5.000
CELL_REF| Vector c [angstrom 0.000 0.000 5.000 |c| = 5.000
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
DISTRIBUTION OF THE MOLECULES Process Number of molecules
0 1
1 1
2 0
3 1
4 0
5 0
6 0
7 1
8 1
9 0
10 0
11 0
Sum 5
Process Kind Local molecules (global indices)
0 1 1
2
3
4
5
DISTRIBUTION OF THE PARTICLES Process Number of particles
0 1
1 1
2 0
3 1
4 0
5 0
6 0
7 1
8 1
9 0
10 0
11 0
Sum 5
Process Kind Local particles (global indices)
0 1 1
2
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-embed/H2O_H2_pbe_rpa_restart.inp.out
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
MIXED_ENV| Number of created MPI groups: 1
MIXED_ENV| Task to group correspondence:
( 0 : 0) ( 1 : 0) ( 2 : 0) ( 3 : 0)
( 4 : 0) ( 5 : 0) ( 6 : 0) ( 7 : 0)
( 8 : 0) ( 9 : 0) ( 10 : 0) ( 11 : 0)
CELL_TOP| Volume [angstrom^3]: 125.000
CELL_TOP| Vector a [angstrom 5.000 0.000 0.000 |a| = 5.000
CELL_TOP| Vector b [angstrom 0.000 5.000 0.000 |b| = 5.000
CELL_TOP| Vector c [angstrom 0.000 0.000 5.000 |c| = 5.000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: YES
SUBCELL GRID INFO FOR THE NONBONDED NEIGHBOR LISTS
NUMBER OF SUBCELLS :: 2 2 2
NUMBER OF PERIODIC IMAGES :: 1 1 1
NUMBER OF INTERACTING SUBCELLS :: 2 2 2
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 125.000
CELL| Vector a [angstrom]: 5.000 0.000 0.000 |a| = 5.000
CELL| Vector b [angstrom]: 0.000 5.000 0.000 |b| = 5.000
CELL| Vector c [angstrom]: 0.000 0.000 5.000 |c| = 5.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 125.000
CELL_REF| Vector a [angstrom 5.000 0.000 0.000 |a| = 5.000
CELL_REF| Vector b [angstrom 0.000 5.000 0.000 |b| = 5.000
CELL_REF| Vector c [angstrom 0.000 0.000 5.000 |c| = 5.000
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
DISTRIBUTION OF THE MOLECULES Process Number of molecules
0 1
1 1
2 0
3 1
4 0
5 0
6 0
7 1
8 1
9 0
10 0
11 0
Sum 5
Process Kind Local molecules (global indices)
0 1 1
2
3
4
5
DISTRIBUTION OF THE PARTICLES Process Number of particles
0 1
1 1
2 0
3 1
4 0
5 0
6 0
7 1
8 1
9 0
10 0
11 0
Sum 5
Process Kind Local particles (global indices)
0 1 1
2
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-embed/H4_H8_pbe_pbe0_const_pot.inp.out
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
MIXED_ENV| Number of created MPI groups: 1
MIXED_ENV| Task to group correspondence:
( 0 : 0) ( 1 : 0) ( 2 : 0) ( 3 : 0)
( 4 : 0) ( 5 : 0) ( 6 : 0) ( 7 : 0)
( 8 : 0) ( 9 : 0) ( 10 : 0) ( 11 : 0)
CELL_TOP| Volume [angstrom^3]: 1000.000
CELL_TOP| Vector a [angstrom 10.000 0.000 0.000 |a| = 10.000
CELL_TOP| Vector b [angstrom 0.000 10.000 0.000 |b| = 10.000
CELL_TOP| Vector c [angstrom 0.000 0.000 10.000 |c| = 10.000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: YES
SUBCELL GRID INFO FOR THE NONBONDED NEIGHBOR LISTS
NUMBER OF SUBCELLS :: 4 4 4
NUMBER OF PERIODIC IMAGES :: 0 0 0
NUMBER OF INTERACTING SUBCELLS :: 2 2 2
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 1000.000
CELL| Vector a [angstrom]: 10.000 0.000 0.000 |a| = 10.000
CELL| Vector b [angstrom]: 0.000 10.000 0.000 |b| = 10.000
CELL| Vector c [angstrom]: 0.000 0.000 10.000 |c| = 10.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 1000.000
CELL_REF| Vector a [angstrom 10.000 0.000 0.000 |a| = 10.000
CELL_REF| Vector b [angstrom 0.000 10.000 0.000 |b| = 10.000
CELL_REF| Vector c [angstrom 0.000 0.000 10.000 |c| = 10.000
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
DISTRIBUTION OF THE MOLECULES Process Number of molecules
0 1
1 1
2 0
3 1
4 1
5 0
6 0
7 1
8 1
9 1
10 1
11 0
Sum 8
Process Kind Local molecules (global indices)
0 1 1
2
3
4
5
6
7
8
DISTRIBUTION OF THE PARTICLES Process Number of particles
0 1
1 1
2 0
3 1
4 1
5 0
6 0
7 1
8 1
9 1
10 1
11 0
Sum 8
Process Kind Local particles (global indices)
0 1 1
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar.inp.out :
Total energy: : ref = -21.074468020161298 new = -15831.86481003067820
relative error : 9.98668858e-01 > numerical tolerance = 5e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-1-3/Ar_mixed_planar.inp.out :
Total energy: : ref = -21.074467624675577 new = -53.65125508253860
relative error : 6.07195254e-01 > numerical tolerance = 4e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-ns_cell.inp.out :
Total energy: : ref = -31.316429244024182 new = -39.83921710774506
relative error : 2.13929602e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-1-3/Ar_spatial_dep_dielec.inp.out
POISSON| 225 NaN NaN NaN NaN
POISSON| 226 NaN NaN NaN NaN
POISSON| 227 NaN NaN NaN NaN
POISSON| 228 NaN NaN NaN NaN
POISSON| 229 NaN NaN NaN NaN
POISSON| 230 NaN NaN NaN NaN
POISSON| 231 NaN NaN NaN NaN
POISSON| 232 NaN NaN NaN NaN
POISSON| 233 NaN NaN NaN NaN
POISSON| 234 NaN NaN NaN NaN
POISSON| 235 NaN NaN NaN NaN
POISSON| 236 NaN NaN NaN NaN
POISSON| 237 NaN NaN NaN NaN
POISSON| 238 NaN NaN NaN NaN
POISSON| 239 NaN NaN NaN NaN
POISSON| 240 NaN NaN NaN NaN
POISSON| 241 NaN NaN NaN NaN
POISSON| 242 NaN NaN NaN NaN
POISSON| 243 NaN NaN NaN NaN
POISSON| 244 NaN NaN NaN NaN
POISSON| 245 NaN NaN NaN NaN
POISSON| 246 NaN NaN NaN NaN
POISSON| 247 NaN NaN NaN NaN
POISSON| 248 NaN NaN NaN NaN
POISSON| 249 NaN NaN NaN NaN
POISSON| 250 NaN NaN NaN NaN
POISSON| 251 NaN NaN NaN NaN
POISSON| 252 NaN NaN NaN NaN
POISSON| 253 NaN NaN NaN NaN
POISSON| 254 NaN NaN NaN NaN
POISSON| 255 NaN NaN NaN NaN
POISSON| 256 NaN NaN NaN NaN
POISSON| 257 NaN NaN NaN NaN
POISSON| 258 NaN NaN NaN NaN
POISSON| 259 NaN NaN NaN NaN
POISSON| 260 NaN NaN NaN NaN
POISSON| 261 NaN NaN NaN NaN
POISSON| 262 NaN NaN NaN NaN
POISSON| 263 NaN NaN NaN NaN
POISSON| 264 NaN NaN NaN NaN
POISSON| 265 NaN NaN NaN NaN
POISSON| 266 NaN NaN NaN NaN
POISSON| 267 NaN NaN NaN NaN
POISSON| 268 NaN NaN NaN NaN
POISSON| 269 NaN NaN NaN NaN
POISSON| 270 NaN NaN NaN NaN
POISSON| 271 NaN NaN NaN NaN
POISSON| 272 NaN NaN NaN NaN
POISSON| 273 NaN NaN NaN NaN
POISSON| 274 NaN NaN NaN NaN
POISSON| 275 NaN NaN NaN NaN
POISSON| 276 NaN NaN NaN NaN
POISSON| 277 NaN NaN NaN NaN
POISSON| 278 NaN NaN NaN NaN
POISSON| 279 NaN NaN NaN NaN
POISSON| 280 NaN NaN NaN NaN
POISSON| 281 NaN NaN NaN NaN
POISSON| 282 NaN NaN NaN NaN
POISSON| 283 NaN NaN NaN NaN
POISSON| 284 NaN NaN NaN NaN
POISSON| 285 NaN NaN NaN NaN
POISSON| 286 NaN NaN NaN NaN
POISSON| 287 NaN NaN NaN NaN
POISSON| 288 NaN NaN NaN NaN
POISSON| 289 NaN NaN NaN NaN
POISSON| 290 NaN NaN NaN NaN
POISSON| 291 NaN NaN NaN NaN
POISSON| 292 NaN NaN NaN NaN
POISSON| 293 NaN NaN NaN NaN
POISSON| 294 NaN NaN NaN NaN
POISSON| 295 NaN NaN NaN NaN
POISSON| 296 NaN NaN NaN NaN
POISSON| 297 NaN NaN NaN NaN
POISSON| 298 NaN NaN NaN NaN
POISSON| 299 NaN NaN NaN NaN
POISSON| 300 NaN NaN NaN NaN
POISSON| No convergence achieved within the maximum number of iterations.
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 init_scf_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-osc-field.inp.out :
Total energy: : ref = -21.07446806132567 new = 62866.55950209344155
relative error : 1.00033523e+00 > numerical tolerance = 2e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-4/H2+-BLOCKED-PURIFY-BLOCKED.inp.out :
Total energy: : ref = -0.49553675525916002 new = -4.40465052951327
relative error : 8.87496919e-01 > numerical tolerance = 8e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-OFF.inp.out :
Total energy: : ref = -34.07703448824591 new = -68.56015560974842
relative error : 5.02961535e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-FULL.inp.out :
Total energy: : ref = -34.077112055408371 new = -68.55992036602440
relative error : 5.02958698e-01 > numerical tolerance = 5e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-BLOCKED.inp.out :
Total energy: : ref = -34.07703448824591 new = -68.56015560974842
relative error : 5.02961535e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-4/MD-1.inp.out :
Total energy: : ref = -8.0907001008828097 new = -17.45163931739182
relative error : 5.36393117e-01 > numerical tolerance = 2e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-4/MD-2_OT.inp.out :
Total energy: : ref = -8.0881569069021495 new = -26.34970254165717
relative error : 6.93045609e-01 > numerical tolerance = 1E-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-4/MD-2_no_OT.inp.out :
Total energy: : ref = -8.0881759470416394 new = -16.56392470636316
relative error : 5.11699305e-01 > numerical tolerance = 2e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gw-ic-model/IC_no_wf_update.inp.out
74 OT LS 0.14E-10 0.0 -22.2218324985
75 OT CG 0.14E-10 0.1 0.00380784 -22.2218324985 5.65E-13
76 OT LS 0.16E-11 0.0 -22.2218324985
77 OT CG 0.16E-11 0.1 0.00380784 -22.2218324985 -1.28E-13
78 OT LS 0.32E-11 0.0 -22.2218324985
79 OT CG 0.32E-11 0.1 0.00380784 -22.2218324985 3.27E-13
80 OT LS 0.64E-11 0.0 -22.2218324985
81 OT CG 0.64E-11 0.1 0.00380784 -22.2218324985 -1.07E-14
82 OT LS 0.13E-10 0.0 -22.2218324985
83 OT CG 0.13E-10 0.1 0.00380784 -22.2218324985 5.12E-13
84 OT LS 0.26E-10 0.0 -22.2218324985
85 OT CG 0.26E-10 0.1 0.00380784 -22.2218324985 1.13E-12
86 OT LS 0.15E-11 0.0 -22.2218324985
87 OT CG 0.15E-11 0.1 0.00380784 -22.2218324985 -1.71E-13
88 OT LS 0.30E-11 0.0 -22.2218324985
89 OT CG 0.30E-11 0.1 0.00380784 -22.2218324985 7.11E-15
90 OT LS 0.61E-11 0.0 -22.2218324985
91 OT CG 0.61E-11 0.1 0.00380784 -22.2218324985 3.38E-13
92 OT LS 0.12E-10 0.0 -22.2218324985
93 OT CG 0.12E-10 0.1 0.00380784 -22.2218324985 4.37E-13
94 OT LS 0.24E-10 0.0 -22.2218324985
95 OT CG 0.24E-10 0.1 0.00380784 -22.2218324985 7.46E-13
96 OT LS 0.13E-11 0.0 -22.2218324985
97 OT CG 0.13E-11 0.1 0.00380784 -22.2218324985 1.60E-13
98 OT LS 0.27E-11 0.0 -22.2218324985
99 OT CG 0.27E-11 0.1 0.00380784 -22.2218324985 -1.07E-14
100 OT LS 0.54E-11 0.0 -22.2218324985
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: 3.7551565123 13.7551565123
Core density on regular grids: 10.0000000001 0.0000000001
Total charge density on r-space grids: 13.7551565123
Total charge density g-space grids: -10.2266529867
Overlap energy of the core charge distribution: 0.00001666340216
Self energy of the core charge distribution: -29.49096377126920
Core Hamiltonian energy: 1.91108917255616
Hartree energy: 10.60052444611411
Exchange-correlation energy: -5.24249900931795
Total energy: -22.22183249851471
outer SCF iter = 51 RMS gradient = 0.38E-02 energy = -22.2218324985
outer SCF loop FAILED to converge after 51 iterations or 5100 steps
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 H 1 -2.832298 3.832298
2 C 2 5.219990 -1.219990
3 C 2 5.111018 -1.111018
4 H 1 -2.866134 3.866134
5 H 3 -2.225131 2.225131
6 C 4 4.749151 -4.749151
7 C 4 5.059775 -5.059775
8 H 3 -2.216372 2.216372
# Total charge 10.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 H 1 1.000 -0.005 1.005
2 C 2 4.000 -0.015 4.015
3 C 2 4.000 -0.012 4.012
4 H 1 1.000 0.001 0.999
5 H 3 0.000 0.000 0.000
6 C 4 0.000 0.000 0.000
7 C 4 0.000 0.000 0.000
8 H 3 0.000 0.000 0.000
Total Charge 10.031
!-----------------------------------------------------------------------------!
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF not converged: not possible to run MP2 *
* | *
* O/| *
* /| | *
* / \ mp2.F:177 *
*******************************************************************************
===== Routine Calling Stack =====
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gw-ic-model/IC_wavefunction_update.inp.out
74 OT LS 0.88E-11 0.0 -22.2266619030
75 OT CG 0.88E-11 0.1 0.00157279 -22.2266619030 1.14E-13
76 OT LS 0.35E-10 0.0 -22.2266619030
77 OT CG 0.35E-10 0.1 0.00157279 -22.2266619030 5.33E-14
78 OT LS 0.71E-10 0.0 -22.2266619030
79 OT CG 0.71E-10 0.1 0.00157279 -22.2266619030 3.94E-13
80 OT LS 0.14E-09 0.0 -22.2266619030
81 OT CG 0.14E-09 0.1 0.00157279 -22.2266619030 7.57E-13
82 OT LS 0.85E-11 0.0 -22.2266619030
83 OT CG 0.85E-11 0.1 0.00157279 -22.2266619030 1.92E-13
84 OT LS 0.17E-10 0.0 -22.2266619030
85 OT CG 0.17E-10 0.1 0.00157279 -22.2266619030 2.13E-14
86 OT LS 0.34E-10 0.0 -22.2266619030
87 OT CG 0.34E-10 0.1 0.00157279 -22.2266619030 4.58E-13
88 OT LS 0.13E-10 0.0 -22.2266619030
89 OT CG 0.13E-10 0.1 0.00157279 -22.2266619030 -9.59E-14
90 OT LS 0.53E-10 0.0 -22.2266619030
91 OT CG 0.53E-10 0.1 0.00157279 -22.2266619030 2.03E-13
92 OT LS 0.11E-09 0.0 -22.2266619030
93 OT CG 0.11E-09 0.1 0.00157279 -22.2266619030 6.96E-13
94 OT LS 0.65E-11 0.0 -22.2266619030
95 OT CG 0.65E-11 0.1 0.00157279 -22.2266619030 5.68E-14
96 OT LS 0.13E-10 0.0 -22.2266619030
97 OT CG 0.13E-10 0.1 0.00157279 -22.2266619030 1.85E-13
98 OT LS 0.26E-10 0.0 -22.2266619030
99 OT CG 0.26E-10 0.1 0.00157279 -22.2266619030 1.95E-13
100 OT LS 0.10E-09 0.0 -22.2266619030
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: 3.7550504175 13.7550504175
Core density on regular grids: 10.0000000001 0.0000000001
Total charge density on r-space grids: 13.7550504176
Total charge density g-space grids: -10.2356643401
Overlap energy of the core charge distribution: 0.00001666340216
Self energy of the core charge distribution: -29.49096377126920
Core Hamiltonian energy: 1.90958208767643
Hartree energy: 10.60390823806126
Exchange-correlation energy: -5.24920512086760
Total energy: -22.22666190299695
outer SCF iter = 51 RMS gradient = 0.16E-02 energy = -22.2266619030
outer SCF loop FAILED to converge after 51 iterations or 5100 steps
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 H 1 -2.865057 3.865057
2 C 2 5.201999 -1.201999
3 C 2 5.263548 -1.263548
4 H 1 -2.861886 3.861886
5 H 3 -2.212808 2.212808
6 C 4 4.864900 -4.864900
7 C 4 4.830198 -4.830198
8 H 3 -2.220895 2.220895
# Total charge 10.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 H 1 1.000 -0.005 1.005
2 C 2 4.000 -0.015 4.015
3 C 2 4.000 -0.012 4.012
4 H 1 1.000 0.001 0.999
5 H 3 0.000 0.000 0.000
6 C 4 0.000 0.000 0.000
7 C 4 0.000 0.000 0.000
8 H 3 0.000 0.000 0.000
Total Charge 10.031
!-----------------------------------------------------------------------------!
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF not converged: not possible to run MP2 *
* | *
* O/| *
* /| | *
* / \ mp2.F:177 *
*******************************************************************************
===== Routine Calling Stack =====
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-almo-md/almo-md-full-scf.inp.out
Hotelling iter 4 1.00000000 0.517E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.129E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.111E-14 0.001 6.144
ALMO SCF DIIS 91 -263.0439746114 -0.21444E+00 12.847550007 0.04
Hotelling iter 1 1.00000000 0.200E+00 0.003 2.089
Hotelling iter 2 1.00000000 0.492E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.414E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.670E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.171E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.133E-14 0.001 6.144
ALMO SCF DIIS 92 -266.9786764481 -0.39347E+01 13.783011394 0.04
Hotelling iter 1 1.00000000 0.239E+00 0.003 2.074
Hotelling iter 2 1.00000000 0.523E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.451E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.765E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.226E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.211E-14 0.001 6.144
ALMO SCF DIIS 93 -266.0273204400 0.95136E+00 9.778534105 0.04
Hotelling iter 1 1.00000000 0.212E+00 0.003 2.084
Hotelling iter 2 1.00000000 0.423E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.291E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.364E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.924E-08 0.001 6.144
ALMO SCF DIIS 94 -272.5590905400 -0.65318E+01 12.649716642 0.04
Hotelling iter 1 1.00000000 0.232E+00 0.005 1.129
Hotelling iter 2 1.00000000 0.508E-01 0.001 5.404
Hotelling iter 3 1.00000000 0.584E-02 0.002 3.703
Hotelling iter 4 1.00000000 0.108E-03 0.001 6.144
Hotelling iter 5 1.00000000 0.685E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.268E-13 0.001 6.144
ALMO SCF DIIS 95 -274.2762948517 -0.17172E+01 1.357867283 0.04
Hotelling iter 1 1.00000000 0.231E+00 0.003 2.085
Hotelling iter 2 1.00000000 0.546E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.607E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.111E-03 0.001 6.144
Hotelling iter 5 1.00000000 0.667E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.244E-13 0.001 6.144
ALMO SCF DIIS 96 -272.2251454145 0.20511E+01 8.612532186 0.04
Hotelling iter 1 1.00000000 0.231E+00 0.003 2.089
Hotelling iter 2 1.00000000 0.492E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.494E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.108E-03 0.001 6.144
Hotelling iter 5 1.00000000 0.639E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.221E-13 0.001 6.144
ALMO SCF DIIS 97 -273.7271841850 -0.15020E+01 8.885380106 0.04
Hotelling iter 1 1.00000000 0.239E+00 0.003 2.086
Hotelling iter 2 1.00000000 0.490E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.493E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.107E-03 0.001 6.144
Hotelling iter 5 1.00000000 0.614E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.208E-13 0.001 6.144
ALMO SCF DIIS 98 -272.1510300603 0.15762E+01 28.766012098 0.04
Hotelling iter 1 1.00000000 0.242E+00 0.003 2.083
Hotelling iter 2 1.00000000 0.545E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.537E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.862E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.376E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.810E-14 0.001 6.144
ALMO SCF DIIS 99 -269.2689500376 0.28821E+01 14.943450833 0.04
ALMO SCF DIIS 100 -269.2689500376 0.00000E+00 18.973492531 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF for block-diagonal ALMOs not converged! *
* | *
* O/| *
* /| | *
* / \ almo_scf_optimizer.F:331 *
*******************************************************************************
===== Routine Calling Stack =====
7 almo_scf_block_diagonal
6 almo_scf_main
5 almo_entry_scf
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-almo-md/almo-md-full-x-then-scf.inp.out
Hotelling iter 5 1.00000000 0.236E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.233E-14 0.001 6.144
ALMO SCF DIIS 91 -271.3665695216 -0.15155E+01 234.042461285 0.05
Hotelling iter 1 1.00000000 0.231E+00 0.003 1.931
Hotelling iter 2 1.00000000 0.608E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.539E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.787E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.184E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.999E-15 0.001 6.144
ALMO SCF DIIS 92 -272.7159520042 -0.13494E+01 4.225862361 0.04
Hotelling iter 1 1.00000000 0.236E+00 0.003 2.041
Hotelling iter 2 1.00000000 0.439E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.436E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.543E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.152E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.108E-14 0.001 6.144
ALMO SCF DIIS 93 -271.9342944915 0.78166E+00 2.793566441 0.04
Hotelling iter 1 1.00000000 0.257E+00 0.003 2.076
Hotelling iter 2 1.00000000 0.512E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.457E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.802E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.293E-07 0.004 1.399
Hotelling iter 6 1.00000000 0.433E-14 0.001 6.144
ALMO SCF DIIS 94 -274.2081409060 -0.22738E+01 2.257418884 0.04
Hotelling iter 1 1.00000000 0.256E+00 0.003 2.074
Hotelling iter 2 1.00000000 0.525E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.444E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.740E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.238E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.250E-14 0.001 6.144
ALMO SCF DIIS 95 -274.5034146106 -0.29527E+00 37.375183014 0.04
Hotelling iter 1 1.00000000 0.255E+00 0.003 2.075
Hotelling iter 2 1.00000000 0.543E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.541E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.106E-03 0.001 6.144
Hotelling iter 5 1.00000000 0.435E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.733E-14 0.001 6.144
ALMO SCF DIIS 96 -276.3947699599 -0.18914E+01 13.509068600 0.04
Hotelling iter 1 1.00000000 0.220E+00 0.003 2.077
Hotelling iter 2 1.00000000 0.516E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.334E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.453E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.130E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.111E-14 0.001 6.144
ALMO SCF DIIS 97 -272.2743562355 0.41204E+01 3.149341968 0.04
Hotelling iter 1 1.00000000 0.233E+00 0.003 2.079
Hotelling iter 2 1.00000000 0.496E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.400E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.683E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.217E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.222E-14 0.001 6.144
ALMO SCF DIIS 98 -272.9178982352 -0.64354E+00 9.586018013 0.04
Hotelling iter 1 1.00000000 0.211E+00 0.003 2.081
Hotelling iter 2 1.00000000 0.477E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.455E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.716E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.239E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.322E-14 0.001 6.144
ALMO SCF DIIS 99 -274.2270367118 -0.13091E+01 3.707958968 0.04
ALMO SCF DIIS 100 -274.2270367118 0.00000E+00 45.366067011 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF for block-diagonal ALMOs not converged! *
* | *
* O/| *
* /| | *
* / \ almo_scf_optimizer.F:331 *
*******************************************************************************
===== Routine Calling Stack =====
7 almo_scf_block_diagonal
6 almo_scf_main
5 almo_entry_scf
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-almo-md/almo-md-no-aspc.inp.out
Hotelling iter 5 1.00000000 0.207E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.222E-14 0.001 6.144
ALMO SCF DIIS 91 -270.5764947967 0.13764E+01 6.148362613 0.05
Hotelling iter 1 1.00000000 0.213E+00 0.003 2.071
Hotelling iter 2 1.00000000 0.530E-01 0.001 4.379
Hotelling iter 3 1.00000000 0.428E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.739E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.274E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.433E-14 0.001 6.144
ALMO SCF DIIS 92 -269.3288792913 0.12476E+01 14.590751717 0.04
Hotelling iter 1 1.00000000 0.267E+00 0.003 2.043
Hotelling iter 2 1.00000000 0.724E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.721E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.151E-03 0.001 6.144
Hotelling iter 5 1.00000000 0.738E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.165E-13 0.001 6.144
ALMO SCF DIIS 93 -274.7568756476 -0.54280E+01 4.499624980 0.05
Hotelling iter 1 1.00000000 0.210E+00 0.003 2.071
Hotelling iter 2 1.00000000 0.739E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.768E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.142E-03 0.001 6.144
Hotelling iter 5 1.00000000 0.556E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.799E-14 0.001 6.144
ALMO SCF DIIS 94 -275.0526223837 -0.29575E+00 6.854352011 0.04
Hotelling iter 1 1.00000000 0.220E+00 0.003 2.086
Hotelling iter 2 1.00000000 0.528E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.486E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.739E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.175E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.999E-15 0.001 6.144
ALMO SCF DIIS 95 -273.6229064626 0.14297E+01 1.922657801 0.04
Hotelling iter 1 1.00000000 0.250E+00 0.003 2.091
Hotelling iter 2 1.00000000 0.505E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.415E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.530E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.113E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.777E-15 0.001 6.144
ALMO SCF DIIS 96 -269.6842084508 0.39387E+01 17.177719963 0.04
Hotelling iter 1 1.00000000 0.235E+00 0.003 2.086
Hotelling iter 2 1.00000000 0.551E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.501E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.775E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.187E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.999E-15 0.001 6.144
ALMO SCF DIIS 97 -271.1507504479 -0.14665E+01 16.954595465 0.04
Hotelling iter 1 1.00000000 0.271E+00 0.003 2.073
Hotelling iter 2 1.00000000 0.545E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.459E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.624E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.124E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.555E-15 0.001 6.144
ALMO SCF DIIS 98 -271.0123434639 0.13841E+00 29.637832877 0.04
Hotelling iter 1 1.00000000 0.219E+00 0.003 2.084
Hotelling iter 2 1.00000000 0.568E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.407E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.591E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.167E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.155E-14 0.001 6.144
ALMO SCF DIIS 99 -273.3999490386 -0.23876E+01 12.458078006 0.04
ALMO SCF DIIS 100 -273.3999490386 0.00000E+00 1.753124676 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF for block-diagonal ALMOs not converged! *
* | *
* O/| *
* /| | *
* / \ almo_scf_optimizer.F:331 *
*******************************************************************************
===== Routine Calling Stack =====
7 almo_scf_block_diagonal
6 almo_scf_main
5 almo_entry_scf
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-almo-md/xalmo-scf-md.inp.out
Hotelling iter 1 1.00000000 0.251E+00 0.003 1.882
Hotelling iter 2 1.00000000 0.542E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.395E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.422E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.820E-08 0.001 6.144
ALMO SCF DIIS 91 -271.9198714385 -0.17199E+01 9.012191139 0.04
Hotelling iter 1 1.00000000 0.244E+00 0.003 2.067
Hotelling iter 2 1.00000000 0.434E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.337E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.366E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.849E-08 0.001 6.144
ALMO SCF DIIS 92 -267.5345394460 0.43853E+01 17.135327082 0.04
Hotelling iter 1 1.00000000 0.240E+00 0.003 2.067
Hotelling iter 2 1.00000000 0.515E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.394E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.427E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.705E-08 0.001 6.144
ALMO SCF DIIS 93 -268.0249415334 -0.49040E+00 18.467091993 0.04
Hotelling iter 1 1.00000000 0.244E+00 0.003 2.074
Hotelling iter 2 1.00000000 0.575E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.460E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.692E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.197E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.144E-14 0.001 6.144
ALMO SCF DIIS 94 -268.7584338398 -0.73349E+00 81.221171364 0.04
Hotelling iter 1 1.00000000 0.231E+00 0.003 2.072
Hotelling iter 2 1.00000000 0.461E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.408E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.476E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.895E-08 0.001 6.144
ALMO SCF DIIS 95 -271.1960649631 -0.24376E+01 1.564170674 0.04
Hotelling iter 1 1.00000000 0.263E+00 0.003 2.049
Hotelling iter 2 1.00000000 0.546E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.573E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.137E-03 0.001 6.144
Hotelling iter 5 1.00000000 0.766E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.228E-13 0.001 6.144
ALMO SCF DIIS 96 -272.9493824135 -0.17533E+01 2.349620868 0.04
Hotelling iter 1 1.00000000 0.250E+00 0.003 2.070
Hotelling iter 2 1.00000000 0.608E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.598E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.133E-03 0.001 6.144
Hotelling iter 5 1.00000000 0.664E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.157E-13 0.001 6.144
ALMO SCF DIIS 97 -270.5160391265 0.24333E+01 4.179900238 0.04
Hotelling iter 1 1.00000000 0.237E+00 0.004 1.690
Hotelling iter 2 1.00000000 0.583E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.655E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.149E-03 0.001 6.144
Hotelling iter 5 1.00000000 0.744E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.183E-13 0.001 6.144
ALMO SCF DIIS 98 -276.3296983209 -0.58137E+01 2.403199595 0.04
Hotelling iter 1 1.00000000 0.241E+00 0.003 2.069
Hotelling iter 2 1.00000000 0.618E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.675E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.153E-03 0.001 6.144
Hotelling iter 5 1.00000000 0.776E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.195E-13 0.001 6.144
ALMO SCF DIIS 99 -276.7804884316 -0.45079E+00 8.427040434 0.04
ALMO SCF DIIS 100 -276.7804884316 0.00000E+00 159.247574020 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF for block-diagonal ALMOs not converged! *
* | *
* O/| *
* /| | *
* / \ almo_scf_optimizer.F:331 *
*******************************************************************************
===== Routine Calling Stack =====
7 almo_scf_block_diagonal
6 almo_scf_main
5 almo_entry_scf
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-almo-md/almo-md.inp.out
Hotelling iter 5 1.00000000 0.207E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.222E-14 0.001 6.144
ALMO SCF DIIS 91 -270.5764947967 0.13764E+01 6.148362613 0.05
Hotelling iter 1 1.00000000 0.213E+00 0.003 2.038
Hotelling iter 2 1.00000000 0.530E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.428E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.739E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.274E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.433E-14 0.001 6.144
ALMO SCF DIIS 92 -269.3288792913 0.12476E+01 14.590751717 0.04
Hotelling iter 1 1.00000000 0.267E+00 0.003 2.045
Hotelling iter 2 1.00000000 0.724E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.721E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.151E-03 0.001 6.144
Hotelling iter 5 1.00000000 0.738E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.165E-13 0.001 6.144
ALMO SCF DIIS 93 -274.7568756476 -0.54280E+01 4.499624980 0.04
Hotelling iter 1 1.00000000 0.210E+00 0.003 1.967
Hotelling iter 2 1.00000000 0.739E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.768E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.142E-03 0.001 6.144
Hotelling iter 5 1.00000000 0.556E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.799E-14 0.001 6.144
ALMO SCF DIIS 94 -275.0526223837 -0.29575E+00 6.854352011 0.04
Hotelling iter 1 1.00000000 0.220E+00 0.003 2.060
Hotelling iter 2 1.00000000 0.528E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.486E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.739E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.175E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.999E-15 0.001 6.144
ALMO SCF DIIS 95 -273.6229064626 0.14297E+01 1.922657801 0.04
Hotelling iter 1 1.00000000 0.250E+00 0.003 2.050
Hotelling iter 2 1.00000000 0.505E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.415E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.530E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.113E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.777E-15 0.001 6.144
ALMO SCF DIIS 96 -269.6842084508 0.39387E+01 17.177719963 0.04
Hotelling iter 1 1.00000000 0.235E+00 0.003 2.058
Hotelling iter 2 1.00000000 0.551E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.501E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.775E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.187E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.999E-15 0.001 6.144
ALMO SCF DIIS 97 -271.1507504479 -0.14665E+01 16.954595465 0.04
Hotelling iter 1 1.00000000 0.271E+00 0.003 2.046
Hotelling iter 2 1.00000000 0.545E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.459E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.624E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.124E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.555E-15 0.001 6.144
ALMO SCF DIIS 98 -271.0123434639 0.13841E+00 29.637832877 0.04
Hotelling iter 1 1.00000000 0.219E+00 0.003 2.056
Hotelling iter 2 1.00000000 0.568E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.407E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.591E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.167E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.155E-14 0.001 6.144
ALMO SCF DIIS 99 -273.3999490386 -0.23876E+01 12.458078006 0.04
ALMO SCF DIIS 100 -273.3999490386 0.00000E+00 1.753124676 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF for block-diagonal ALMOs not converged! *
* | *
* O/| *
* /| | *
* / \ almo_scf_optimizer.F:331 *
*******************************************************************************
===== Routine Calling Stack =====
7 almo_scf_block_diagonal
6 almo_scf_main
5 almo_entry_scf
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-almo-md/almo-md-wannier.inp.out
Hotelling iter 4 1.00000000 0.103E-03 0.001 6.144
Hotelling iter 5 1.00000000 0.404E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.688E-14 0.001 6.144
ALMO SCF DIIS 1 -273.9130750655 -0.27391E+03 31.215127237 0.04
Hotelling iter 1 1.00000000 0.210E+00 0.003 2.093
Hotelling iter 2 1.00000000 0.513E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.349E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.403E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.626E-08 0.001 6.144
ALMO SCF DIIS 2 -272.8660624077 0.10470E+01 16.516357031 0.04
Hotelling iter 1 1.00000000 0.201E+00 0.003 2.093
Hotelling iter 2 1.00000000 0.419E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.289E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.382E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.103E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.999E-15 0.001 6.144
ALMO SCF DIIS 3 -284.9420838565 -0.12076E+02 15.983049733 0.04
Hotelling iter 1 1.00000000 0.245E+00 0.003 2.088
Hotelling iter 2 1.00000000 0.451E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.538E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.995E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.486E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.125E-13 0.001 6.144
ALMO SCF DIIS 4 -276.3894911442 0.85526E+01 3.046019253 0.04
Hotelling iter 1 1.00000000 0.244E+00 0.003 2.077
Hotelling iter 2 1.00000000 0.449E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.443E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.744E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.263E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.389E-14 0.001 6.144
ALMO SCF DIIS 5 -274.9688687721 0.14206E+01 7.421480981 0.04
Hotelling iter 1 1.00000000 0.252E+00 0.003 2.056
Hotelling iter 2 1.00000000 0.473E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.524E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.107E-03 0.001 6.144
Hotelling iter 5 1.00000000 0.521E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.119E-13 0.001 6.144
ALMO SCF DIIS 6 -276.6207862168 -0.16519E+01 21.401944264 0.04
Hotelling iter 1 1.00000000 0.236E+00 0.003 2.084
Hotelling iter 2 1.00000000 0.566E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.505E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.100E-03 0.001 6.144
Hotelling iter 5 1.00000000 0.427E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.744E-14 0.001 6.144
ALMO SCF DIIS 7 -281.9481685297 -0.53274E+01 122.818676359 0.04
Hotelling iter 1 1.00000000 0.248E+00 0.003 2.075
Hotelling iter 2 1.00000000 0.482E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.359E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.640E-04 0.001 6.144
Hotelling iter 5 1.00000000 0.238E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.400E-14 0.001 6.144
ALMO SCF DIIS 8 -281.5072435286 0.44093E+00 3.475139946 0.04
Hotelling iter 1 1.00000000 0.201E+00 0.003 2.084
Hotelling iter 2 1.00000000 0.541E-01 0.001 6.144
Hotelling iter 3 1.00000000 0.551E-02 0.001 6.144
Hotelling iter 4 1.00000000 0.105E-03 0.001 6.144
Hotelling iter 5 1.00000000 0.404E-07 0.001 6.144
Hotelling iter 6 1.00000000 0.588E-14 0.001 6.144
ALMO SCF DIIS 9 -270.5006376081 0.11007E+02 11.228518055 0.04
ALMO SCF DIIS 10 -270.5006376081 0.00000E+00 22.980715108 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF for block-diagonal ALMOs not converged! *
* | *
* O/| *
* /| | *
* / \ almo_scf_optimizer.F:331 *
*******************************************************************************
===== Routine Calling Stack =====
7 almo_scf_block_diagonal
6 almo_scf_main
5 almo_entry_scf
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-1/H2_ref.inp.out :
ENERGY| Total FORCE_EVAL : ref = -1.160920966911983 new = -1.134516946359998
relative error : 2.32733593e-02 > numerical tolerance = 9e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-1/H2_pao_exp.inp.out
Est. extremal eigenvalues -0.16892 0.64166 converged: T
TRS4 it 1 1.00000000 0.278E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.278E-16
Chemical potential (mu): 0.23637
PAO| energy: -0.337846247818509 penalty: 0.000000000000000E+000
PAO|LS| gold: T F T
PAO|LS| gold: 0.000000000000000E+000 0.000000000000000E+000
4.933645522511690E-010
PAO|LS| gold: -0.337846797418492 0.000000000000000E+000
-0.337846247818509
PAO| ======================= Iteration: 274 =============================
PAO| checked unitaryness, max delta: 8.881784197001252E-016
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.167E+01 0.329E+00
Est. condition number : 0.508E+01
NS sqrt iter 1 1.00000000 0.559E+00 0.002 0.004
NS sqrt iter 2 1.00000000 0.224E+00 0.002 0.005
NS sqrt iter 3 1.00000000 0.105E-01 0.002 0.005
NS sqrt iter 4 1.00000000 0.100E-05 0.002 0.002
Final NS sqrt iter 4 1.00000000 0.100E-05
Est. extremal eigenvalues -0.16892 0.64166 converged: T
TRS4 it 1 1.00000000 0.278E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.278E-16
Chemical potential (mu): 0.23637
PAO| energy: -0.337846797418492 penalty: 0.000000000000000E+000
PAO|LS| gold: T F T
PAO|LS| gold: 0.000000000000000E+000 0.000000000000000E+000
3.049160621355959E-010
PAO|LS| gold: -0.337846797418492 0.000000000000000E+000
-0.337846797418492
PAO| ======================= Iteration: 275 =============================
PAO| checked unitaryness, max delta: 8.881784197001252E-016
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.167E+01 0.329E+00
Est. condition number : 0.508E+01
NS sqrt iter 1 1.00000000 0.559E+00 0.002 0.004
NS sqrt iter 2 1.00000000 0.224E+00 0.002 0.005
NS sqrt iter 3 1.00000000 0.105E-01 0.002 0.005
NS sqrt iter 4 1.00000000 0.100E-05 0.002 0.002
Final NS sqrt iter 4 1.00000000 0.100E-05
Est. extremal eigenvalues -0.16892 0.64166 converged: T
TRS4 it 1 1.00000000 0.278E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.278E-16
Chemical potential (mu): 0.23637
PAO| energy: -0.337846797418492 penalty: 0.000000000000000E+000
PAO|LS| gold: T F T
PAO|LS| gold: 0.000000000000000E+000 0.000000000000000E+000
1.884484901155731E-010
PAO|LS| gold: -0.337846797418492 0.000000000000000E+000
-0.337846797418492
PAO| ======================= Iteration: 276 =============================
PAO| checked unitaryness, max delta: 1.110223024625157E-015
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.167E+01 0.329E+00
Est. condition number : 0.508E+01
NS sqrt iter 1 1.00000000 0.559E+00 0.002 0.004
NS sqrt iter 2 1.00000000 0.224E+00 0.002 0.005
NS sqrt iter 3 1.00000000 0.105E-01 0.002 0.005
NS sqrt iter 4 1.00000000 0.100E-05 0.002 0.002
Final NS sqrt iter 4 1.00000000 0.100E-05
Est. extremal eigenvalues -0.16892 0.64166 converged: T
TRS4 it 1 1.00000000 0.278E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.278E-16
Chemical potential (mu): 0.23637
PAO| energy: -0.337846797418492 penalty: 0.000000000000000E+000
PAO|LS| gold: T F T
PAO|LS| gold: 0.000000000000000E+000 0.000000000000000E+000
1.164675720200228E-010
PAO|LS| gold: -0.337846797418492 0.000000000000000E+000
-0.337846797418492
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ linesearch failed / done *
* | *
* O/| *
* /| | *
* / \ linesearch.F:735 *
*******************************************************************************
===== Routine Calling Stack =====
4 pao_update
3 ls_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-1/H2_pao_fock.inp.out :
ENERGY| Total FORCE_EVAL : ref = -1.160920966911983 new = -1.142917218840416
relative error : 1.57524515e-02 > numerical tolerance = 1e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-1/H2_pao_rotinv.inp.out :
ENERGY| Total FORCE_EVAL : ref = -1.160920966911983 new = -1.143237336548594
relative error : 1.54680308e-02 > numerical tolerance = 1e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-1/H2_pao_gth.inp.out
PAO|LS| adapt: T F T
PAO|LS| adapt: scan_steps: 0.000000000000000E+000 0.000000000000000E+000
1.103763597665461E-009
PAO|LS| adapt: energies: -0.338447251515745 0.000000000000000E+000
-0.338446976226281
PAO| ======================= Iteration: 246 =============================
PAO| min_gap: 0.2898417256E+00 for atom: 1
PAO| checked unitaryness, max delta: 4.440892098500626E-016
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.167E+01 0.329E+00
Est. condition number : 0.508E+01
NS sqrt iter 1 1.00000000 0.559E+00 0.002 0.004
NS sqrt iter 2 1.00000000 0.224E+00 0.002 0.005
NS sqrt iter 3 1.00000000 0.105E-01 0.002 0.005
NS sqrt iter 4 1.00000000 0.141E-05 0.002 0.002
Final NS sqrt iter 4 1.00000000 0.226E-06
Est. extremal eigenvalues -0.16922 0.64052 converged: T
TRS4 it 1 1.00000000 0.555E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.555E-16
Chemical potential (mu): 0.23565
PAO| energy: -0.338446700936929 penalty: 1.385862412439630E-006
PAO|LS| Need extra step
PAO|LS| adapt: T F T
PAO|LS| adapt: scan_steps: 0.000000000000000E+000 0.000000000000000E+000
5.518817988327306E-010
PAO|LS| adapt: energies: -0.338447251515745 0.000000000000000E+000
-0.338446700936929
PAO| ======================= Iteration: 247 =============================
PAO| min_gap: 0.2898417256E+00 for atom: 1
PAO| checked unitaryness, max delta: 4.440892098500626E-016
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.167E+01 0.329E+00
Est. condition number : 0.508E+01
NS sqrt iter 1 1.00000000 0.559E+00 0.002 0.004
NS sqrt iter 2 1.00000000 0.224E+00 0.002 0.005
NS sqrt iter 3 1.00000000 0.105E-01 0.002 0.005
NS sqrt iter 4 1.00000000 0.122E-05 0.002 0.002
Final NS sqrt iter 4 1.00000000 0.113E-06
Est. extremal eigenvalues -0.16922 0.64052 converged: T
TRS4 it 1 1.00000000 0.278E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.278E-16
Chemical potential (mu): 0.23565
PAO| energy: -0.338446976226281 penalty: 1.385862412439581E-006
PAO|LS| Need extra step
PAO|LS| adapt: T F T
PAO|LS| adapt: scan_steps: 0.000000000000000E+000 0.000000000000000E+000
2.759408994163653E-010
PAO|LS| adapt: energies: -0.338447251515745 0.000000000000000E+000
-0.338446976226281
PAO| ======================= Iteration: 248 =============================
PAO| min_gap: 0.2898417256E+00 for atom: 1
PAO| checked unitaryness, max delta: 6.661338147750939E-016
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.167E+01 0.329E+00
Est. condition number : 0.508E+01
NS sqrt iter 1 1.00000000 0.559E+00 0.002 0.004
NS sqrt iter 2 1.00000000 0.224E+00 0.002 0.005
NS sqrt iter 3 1.00000000 0.105E-01 0.002 0.005
NS sqrt iter 4 1.00000000 0.122E-05 0.002 0.002
Final NS sqrt iter 4 1.00000000 0.113E-06
Est. extremal eigenvalues -0.16922 0.64052 converged: T
TRS4 it 1 1.00000000 0.000E+00 0.002 0.001 0.100E-05
Final TRS4 iteration 1 1.00000000 0.000E+00
Chemical potential (mu): 0.23565
PAO| energy: -0.338446976226281 penalty: 1.385862412439510E-006
PAO|LS| Need extra step
PAO|LS| adapt: T F T
PAO|LS| adapt: scan_steps: 0.000000000000000E+000 0.000000000000000E+000
1.379704497081827E-010
PAO|LS| adapt: energies: -0.338447251515745 0.000000000000000E+000
-0.338446976226281
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ PAO gradient is wrong. *
* | *
* O/| *
* /| | *
* / \ pao_main.F:296 *
*******************************************************************************
===== Routine Calling Stack =====
4 pao_update
3 ls_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-1/H2_pao_MD.inp.out
PAO|LS| adapt: energies: 1.117616991161639E+046 0.000000000000000E+000
0.000000000000000E+000
PAO| ======================= Iteration: 5 =============================
PAO| linpot regularization energy: 0.000000000000000E+000
PAO| min_gap: 0.4502910252E+44 for atom: 2
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.151E+01 0.489E+00
Est. condition number : 0.309E+01
NS sqrt iter 1 1.00000000 0.457E+00 0.002 0.004
NS sqrt iter 2 1.00000000 0.945E-01 0.002 0.005
NS sqrt iter 3 1.00000000 0.812E-03 0.002 0.004
Final NS sqrt iter 3 1.00000000 0.494E-06
Est. extremal eigenvalues ************************ converged: F
TRS4 it 1 1.00000000 0.000E+00 0.001 0.000 0.100E-05
TRS4 it 2 1.00000000 0.000E+00 0.001 0.000 0.100E-05
TRS4 it 3 1.00000000 0.440E-05 0.001 0.001 0.100E-05
TRS4 it 4 1.00000000 0.175E-04 0.001 0.001 0.100E-05
TRS4 it 5 1.00000000 0.691E-04 0.001 0.001 0.100E-05
TRS4 it 6 1.00000000 0.270E-03 0.001 0.001 0.100E-05
TRS4 it 7 1.00000000 0.103E-02 0.000 0.001 0.100E-05
TRS4 it 8 1.00000000 0.371E-02 0.001 0.001 0.100E-05
TRS4 it 9 1.00000000 0.121E-01 0.000 0.001 0.100E-05
TRS4 it 10 1.00000000 0.325E-01 0.001 0.001 0.100E-05
TRS4 it 11 1.00000000 0.591E-01 0.001 0.001 0.100E-05
TRS4 it 12 1.00000000 0.504E-01 0.001 0.001 0.100E-05
TRS4 it 13 1.00000000 0.105E-01 0.000 0.001 0.100E-05
TRS4 it 14 1.00000000 0.175E-03 0.001 0.001 0.100E-05
TRS4 it 15 1.00000000 0.324E-07 0.001 0.002 0.100E-05
Final TRS4 iteration 15 1.00000000 0.324E-07
Chemical potential (mu): ************
PAO| energy: 1.117616991161639E+046 penalty: 0.000000000000000E+000
PAO|LS| adapt: T F T
PAO|LS| adapt: scan_steps: 0.000000000000000E+000 0.000000000000000E+000
0.150000000000000
PAO|LS| adapt: energies: 1.117616991161639E+046 0.000000000000000E+000
1.117616991161639E+046
PAO| ======================= Iteration: 6 =============================
PAO| linpot regularization energy: 0.000000000000000E+000
PAO| min_gap: 0.4502910252E+44 for atom: 2
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.151E+01 0.489E+00
Est. condition number : 0.309E+01
NS sqrt iter 1 1.00000000 0.457E+00 0.002 0.004
NS sqrt iter 2 1.00000000 0.945E-01 0.002 0.005
NS sqrt iter 3 1.00000000 0.812E-03 0.002 0.004
Final NS sqrt iter 3 1.00000000 0.494E-06
Est. extremal eigenvalues ************************ converged: F
TRS4 it 1 1.00000000 0.000E+00 0.001 0.000 0.100E-05
TRS4 it 2 1.00000000 0.000E+00 0.001 0.000 0.100E-05
TRS4 it 3 1.00000000 0.440E-05 0.001 0.001 0.100E-05
TRS4 it 4 1.00000000 0.175E-04 0.001 0.001 0.100E-05
TRS4 it 5 1.00000000 0.691E-04 0.000 0.001 0.100E-05
TRS4 it 6 1.00000000 0.270E-03 0.001 0.001 0.100E-05
TRS4 it 7 1.00000000 0.103E-02 0.000 0.001 0.100E-05
TRS4 it 8 1.00000000 0.371E-02 0.001 0.001 0.100E-05
TRS4 it 9 1.00000000 0.121E-01 0.000 0.001 0.100E-05
TRS4 it 10 1.00000000 0.325E-01 0.001 0.001 0.100E-05
TRS4 it 11 1.00000000 0.591E-01 0.000 0.001 0.100E-05
TRS4 it 12 1.00000000 0.504E-01 0.001 0.001 0.100E-05
TRS4 it 13 1.00000000 0.105E-01 0.000 0.001 0.100E-05
TRS4 it 14 1.00000000 0.175E-03 0.001 0.001 0.100E-05
TRS4 it 15 1.00000000 0.324E-07 0.001 0.002 0.100E-05
Final TRS4 iteration 15 1.00000000 0.324E-07
Chemical potential (mu): ************
PAO| energy: 1.117616991161639E+046 penalty: 0.000000000000000E+000
PAO|LS| adapt: T T T
PAO|LS| adapt: scan_steps: 0.000000000000000E+000 7.500000000000000E-002
0.150000000000000
PAO|LS| adapt: energies: 1.117616991161639E+046 1.117616991161639E+046
1.117616991161639E+046
PAO|LS| adapt: suggested step_size: 0.000000000000000E+000
PAO|LS| adapt: predicted energy 1.117616991161639E+046
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ PAO gradient is wrong. *
* | *
* O/| *
* /| | *
* / \ pao_main.F:296 *
*******************************************************************************
===== Routine Calling Stack =====
6 pao_update
5 ls_scf
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-1/H2_pao_fock_checkforces.inp.out
Est. extremal eigenvalues -0.15385 0.82709 converged: T
TRS4 it 1 1.00000000 0.000E+00 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.000E+00
Chemical potential (mu): 0.33662
SCF 21 -1.125070990 0.002478855 0.012247
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 22
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.15380 0.82720 converged: T
TRS4 it 1 1.00000000 0.278E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.278E-16
Chemical potential (mu): 0.33670
SCF 22 -1.127549825 -0.002478835 0.012171
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 23
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.15385 0.82709 converged: T
TRS4 it 1 1.00000000 0.555E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.555E-16
Chemical potential (mu): 0.33662
SCF 23 -1.125071086 0.002478738 0.012312
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 24
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.15380 0.82720 converged: T
TRS4 it 1 1.00000000 0.278E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.278E-16
Chemical potential (mu): 0.33670
SCF 24 -1.127549791 -0.002478705 0.012182
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 25
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.15385 0.82709 converged: T
TRS4 it 1 1.00000000 0.555E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.555E-16
Chemical potential (mu): 0.33662
SCF 25 -1.125071140 0.002478652 0.012272
SCF not converged!
PAO| Storing density matrix for ASPC guess in slot: 1
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 H 1 1.000108 -0.000108
2 H 1 0.999892 0.000108
# Total charge 2.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 H 1 1.000 0.772 0.228
2 H 1 1.000 0.776 0.224
Total Charge 0.452
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1.125071139530495
DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical)
DEBUG| 1 -1.12507665 -1.12507114 0.00275673 0.00217623
DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%]
DEBUG| 1 x 0.19077396 -0.05667949 -0.24745346 -436.58
DEBUG| 1 y -0.03994564 -0.00523407 0.03471157 663.18
DEBUG| 1 z 0.00275673 0.00217623 -0.00058051 26.67
*******************************************************************************
* ___ *
* / \ *
* [ABORT] A mismatch between analytical and numerical forces has been *
* \___/ detected. Check the implementation of the analytical force *
* | calculation *
* O/| *
* /| | *
* / \ cp2k_debug.F:293 *
*******************************************************************************
===== Routine Calling Stack =====
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-1/H2_pao_rotinv_checkforces.inp.out
Est. extremal eigenvalues -0.19266 0.43792 converged: T
TRS4 it 1 1.00000000 0.555E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.555E-16
Chemical potential (mu): 0.12263
SCF 21 -1.148905835 -0.002355205 0.012180
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 22
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.19302 0.43848 converged: T
TRS4 it 1 1.00000000 0.555E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.555E-16
Chemical potential (mu): 0.12273
SCF 22 -1.146552633 0.002353202 0.012002
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 23
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.19266 0.43792 converged: T
TRS4 it 1 1.00000000 0.555E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.555E-16
Chemical potential (mu): 0.12263
SCF 23 -1.148909888 -0.002357255 0.012109
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 24
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.19302 0.43848 converged: T
TRS4 it 1 1.00000000 0.278E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.278E-16
Chemical potential (mu): 0.12273
SCF 24 -1.146556040 0.002353848 0.011957
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 25
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.19266 0.43792 converged: T
TRS4 it 1 1.00000000 0.555E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.555E-16
Chemical potential (mu): 0.12263
SCF 25 -1.148913158 -0.002357118 0.012146
SCF not converged!
PAO| Storing density matrix for ASPC guess in slot: 1
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 H 1 0.999219 0.000781
2 H 1 1.000781 -0.000781
# Total charge 2.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 H 1 1.000 0.723 0.277
2 H 1 1.000 0.728 0.272
Total Charge 0.549
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1.148913158459449
DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical)
DEBUG| 1 -1.14878501 -1.14891316 -0.06407473 0.00165088
DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%]
DEBUG| 1 x -0.16671412 0.00067145 0.16738557 -24928.81
DEBUG| 1 y 0.03307218 -0.00798444 -0.04105662 -514.21
DEBUG| 1 z -0.06407473 0.00165088 0.06572561 -3981.25
*******************************************************************************
* ___ *
* / \ *
* [ABORT] A mismatch between analytical and numerical forces has been *
* \___/ detected. Check the implementation of the analytical force *
* | calculation *
* O/| *
* /| | *
* / \ cp2k_debug.F:293 *
*******************************************************************************
===== Routine Calling Stack =====
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-1/H2O_hybrid_ML.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.187378917410030 new = -18.886804690512374
relative error : 8.99795281e-02 > numerical tolerance = 1e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ri-mp2/RI_MP2_H2O.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.056222251243558 new = -43.036253871711665
relative error : 6.03677813e-01 > numerical tolerance = 1e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ri-mp2/RI_MP2_H2O_MME.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.054236985434724 new = -37.815335966810167
relative error : 5.49012681e-01 > numerical tolerance = 1e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ri-mp2/RI_MP2_H2O_NONORTHO_MME.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.056851399429092 new = -37.817577398236750
relative error : 5.48970279e-01 > numerical tolerance = 1e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ri-mp2/RI_MP2_CH3.inp.out :
ENERGY| Total FORCE_EVAL : ref = -7.2850195288146731 new = -18.294160329299608
relative error : 6.01784428e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ri-mp2/opt_basis_O_ext_init.inp.out
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
10 OT LS 0.72E-03 0.0 -39.8056406010
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
11 OT CG 0.72E-03 0.1 0.00007512 -39.8056406012 8.95E-11
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
12 OT LS 0.28E-03 0.0 -39.8056406011
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
13 OT CG 0.28E-03 0.1 0.00007512 -39.8056406011 3.49E-11
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
14 OT LS 0.11E-03 0.0 -39.8056406011
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
15 OT CG 0.11E-03 0.0 0.00007511 -39.8056406011 1.36E-11
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
16 OT LS 0.43E-04 0.0 -39.8056406011
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
17 OT CG 0.43E-04 0.0 0.00007511 -39.8056406011 5.31E-12
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
18 OT LS 0.17E-04 0.0 -39.8056406011
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
19 OT CG 0.17E-04 0.1 0.00007511 -39.8056406011 2.07E-12
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
20 OT LS 0.65E-05 0.0 -39.8056406011
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: 5.2886023008 11.2886023008
Core density on regular grids: 6.0000000001 0.0000000001
Total charge density on r-space grids: 11.2886023009
Total charge density g-space grids: -6.9695387554
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -41.19899268745614
Core Hamiltonian energy: 3.16323426734174
Hartree energy: -0.00484081410964
Exchange-correlation energy: 0.00000000000000
Hartree-Fock Exchange energy: -1.76504136689851
Total energy: -39.80564060112255
outer SCF iter = 21 RMS gradient = 0.75E-04 energy = -39.8056406011
outer SCF loop FAILED to converge after 21 iterations or 420 steps
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
Integrated absolute spin density : 14.5284526112
Ideal and single determinant S**2 : 2.000000 2.000230
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF not converged: not possible to run MP2 *
* | *
* O/| *
* /| | *
* / \ mp2.F:177 *
*******************************************************************************
===== Routine Calling Stack =====
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ri-mp2/opt_basis_O_auto_gen.inp.out
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
10 OT LS 0.72E-03 0.0 -39.8056406010
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
11 OT CG 0.72E-03 0.0 0.00007512 -39.8056406012 8.95E-11
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
12 OT LS 0.28E-03 0.0 -39.8056406011
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
13 OT CG 0.28E-03 0.1 0.00007512 -39.8056406011 3.49E-11
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
14 OT LS 0.11E-03 0.0 -39.8056406011
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
15 OT CG 0.11E-03 0.1 0.00007511 -39.8056406011 1.36E-11
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
16 OT LS 0.43E-04 0.0 -39.8056406011
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
17 OT CG 0.43E-04 0.0 0.00007511 -39.8056406011 5.31E-12
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
18 OT LS 0.17E-04 0.0 -39.8056406011
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
19 OT CG 0.17E-04 0.0 0.00007511 -39.8056406011 2.07E-12
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
20 OT LS 0.65E-05 0.0 -39.8056406011
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: 5.2886023008 11.2886023008
Core density on regular grids: 6.0000000001 0.0000000001
Total charge density on r-space grids: 11.2886023009
Total charge density g-space grids: -6.9695387554
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -41.19899268745614
Core Hamiltonian energy: 3.16323426734174
Hartree energy: -0.00484081410964
Exchange-correlation energy: 0.00000000000000
Hartree-Fock Exchange energy: -1.76504136689851
Total energy: -39.80564060112255
outer SCF iter = 21 RMS gradient = 0.75E-04 energy = -39.8056406011
outer SCF loop FAILED to converge after 21 iterations or 420 steps
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
Integrated absolute spin density : 14.5284526112
Ideal and single determinant S**2 : 2.000000 2.000230
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF not converged: not possible to run MP2 *
* | *
* O/| *
* /| | *
* / \ mp2.F:177 *
*******************************************************************************
===== Routine Calling Stack =====
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ri-mp2/opt_basis_O_num_func.inp.out
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
10 OT LS 0.72E-03 0.0 -39.8056406010
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
11 OT CG 0.72E-03 0.0 0.00007512 -39.8056406012 8.95E-11
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
12 OT LS 0.28E-03 0.0 -39.8056406011
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
13 OT CG 0.28E-03 0.1 0.00007512 -39.8056406011 3.49E-11
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
14 OT LS 0.11E-03 0.0 -39.8056406011
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
15 OT CG 0.11E-03 0.1 0.00007511 -39.8056406011 1.36E-11
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
16 OT LS 0.43E-04 0.0 -39.8056406011
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
17 OT CG 0.43E-04 0.0 0.00007511 -39.8056406011 5.31E-12
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
18 OT LS 0.17E-04 0.0 -39.8056406011
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
19 OT CG 0.17E-04 0.0 0.00007511 -39.8056406011 2.07E-12
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
20 OT LS 0.65E-05 0.0 -39.8056406011
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: 5.2886023008 11.2886023008
Core density on regular grids: 6.0000000001 0.0000000001
Total charge density on r-space grids: 11.2886023009
Total charge density g-space grids: -6.9695387554
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -41.19899268745614
Core Hamiltonian energy: 3.16323426734174
Hartree energy: -0.00484081410964
Exchange-correlation energy: 0.00000000000000
Hartree-Fock Exchange energy: -1.76504136689851
Total energy: -39.80564060112255
outer SCF iter = 21 RMS gradient = 0.75E-04 energy = -39.8056406011
outer SCF loop FAILED to converge after 21 iterations or 420 steps
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
Integrated absolute spin density : 14.5284526112
Ideal and single determinant S**2 : 2.000000 2.000230
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF not converged: not possible to run MP2 *
* | *
* O/| *
* /| | *
* / \ mp2.F:177 *
*******************************************************************************
===== Routine Calling Stack =====
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-almo-2/almo-fullx.inp.out
Hotelling iter 4 1.00000000 0.711E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.114E-01 0.001 6.144
Hotelling iter 6 1.00000000 0.359E-03 0.001 6.144
Hotelling iter 7 1.00000000 0.346E-06 0.001 6.144
Hotelling iter 8 1.00000000 0.653E-12 0.001 6.144
ALMO SCF DIIS 7 -283.2342760335 0.21076E+02 36.467149376 0.05
Hotelling iter 1 1.00000000 0.589E+00 0.003 2.042
Hotelling iter 2 1.00000000 0.362E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.117E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.231E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.163E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.777E-05 0.001 6.144
Hotelling iter 7 1.00000000 0.179E-09 0.001 6.144
ALMO SCF DIIS 8 -295.7279933987 -0.12494E+02 59.496068343 0.05
Hotelling iter 1 1.00000000 0.619E+00 0.003 2.039
Hotelling iter 2 1.00000000 0.415E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.131E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.417E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.409E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.428E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.453E-08 0.001 6.144
ALMO SCF DIIS 9 -310.9031698438 -0.15175E+02 14.242694414 0.05
Hotelling iter 1 1.00000000 0.576E+00 0.003 2.042
Hotelling iter 2 1.00000000 0.435E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.131E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.380E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.508E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.925E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.309E-07 0.001 6.144
Hotelling iter 8 1.00000000 0.163E-12 0.001 6.144
ALMO SCF DIIS 10 -311.7021296098 -0.79896E+00 6.660522421 0.06
Hotelling iter 1 1.00000000 0.459E+00 0.003 2.052
Hotelling iter 2 1.00000000 0.366E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.919E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.212E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.186E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.140E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.760E-09 0.001 6.144
ALMO SCF DIIS 11 -308.9394514991 0.27627E+01 3.058956372 0.05
Hotelling iter 1 1.00000000 0.406E+00 0.003 2.053
Hotelling iter 2 1.00000000 0.322E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.905E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.120E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.328E-03 0.001 6.144
Hotelling iter 6 1.00000000 0.240E-06 0.001 6.144
Hotelling iter 7 1.00000000 0.129E-12 0.001 6.144
ALMO SCF DIIS 12 -320.5360063352 -0.11597E+02 5.440178462 0.05
Hotelling iter 1 1.00000000 0.496E+00 0.003 2.064
Hotelling iter 2 1.00000000 0.349E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.836E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.196E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.152E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.106E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.524E-09 0.001 6.144
ALMO SCF DIIS 13 -309.3301695501 0.11206E+02 2.737369219 0.05
Hotelling iter 1 1.00000000 0.535E+00 0.003 2.049
Hotelling iter 2 1.00000000 0.412E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.176E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.411E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.427E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.398E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.341E-08 0.001 6.144
ALMO SCF DIIS 14 -330.7807408699 -0.21451E+02 29.966870781 0.05
ALMO SCF DIIS 15 -330.7807408699 0.00000E+00 3.372111973 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF for block-diagonal ALMOs not converged! *
* | *
* O/| *
* /| | *
* / \ almo_scf_optimizer.F:331 *
*******************************************************************************
===== Routine Calling Stack =====
5 almo_scf_block_diagonal
4 almo_scf_main
3 almo_entry_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-almo-2/almo-no-deloc.inp.out
Hotelling iter 4 1.00000000 0.721E-02 0.001 6.144
Hotelling iter 5 1.00000000 0.276E-03 0.001 6.144
Hotelling iter 6 1.00000000 0.363E-06 0.001 6.144
Hotelling iter 7 1.00000000 0.620E-12 0.001 6.144
ALMO SCF DIIS 7 -311.0506616356 -0.66048E+01 14.635097379 0.05
Hotelling iter 1 1.00000000 0.528E+00 0.003 2.075
Hotelling iter 2 1.00000000 0.273E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.894E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.149E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.606E-03 0.001 6.144
Hotelling iter 6 1.00000000 0.102E-05 0.001 6.144
Hotelling iter 7 1.00000000 0.286E-11 0.001 6.144
ALMO SCF DIIS 8 -305.4509358514 0.55997E+01 13.029641548 0.05
Hotelling iter 1 1.00000000 0.515E+00 0.003 2.076
Hotelling iter 2 1.00000000 0.421E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.123E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.413E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.491E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.723E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.153E-07 0.001 6.144
Hotelling iter 8 1.00000000 0.566E-13 0.001 6.144
ALMO SCF DIIS 9 -309.2318900616 -0.37810E+01 10.335024553 0.06
Hotelling iter 1 1.00000000 0.481E+00 0.003 2.094
Hotelling iter 2 1.00000000 0.389E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.746E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.192E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.180E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.216E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.282E-08 0.001 6.144
ALMO SCF DIIS 10 -319.6136790370 -0.10382E+02 24.817645874 0.05
Hotelling iter 1 1.00000000 0.626E+00 0.003 2.085
Hotelling iter 2 1.00000000 0.550E+00 0.001 6.133
Hotelling iter 3 1.00000000 0.237E+00 0.001 6.125
Hotelling iter 4 1.00000000 0.932E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.178E-01 0.001 6.144
Hotelling iter 6 1.00000000 0.692E-03 0.001 6.144
Hotelling iter 7 1.00000000 0.104E-05 0.001 6.144
Hotelling iter 8 1.00000000 0.935E-11 0.001 6.144
ALMO SCF DIIS 11 -297.8750047093 0.21739E+02 10.261474074 0.06
Hotelling iter 1 1.00000000 0.494E+00 0.003 2.093
Hotelling iter 2 1.00000000 0.291E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.704E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.134E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.725E-03 0.001 6.144
Hotelling iter 6 1.00000000 0.212E-05 0.001 6.144
Hotelling iter 7 1.00000000 0.178E-10 0.001 6.144
ALMO SCF DIIS 12 -299.8048387873 -0.19298E+01 2.377525472 0.05
Hotelling iter 1 1.00000000 0.507E+00 0.003 2.083
Hotelling iter 2 1.00000000 0.362E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.111E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.306E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.264E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.218E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.145E-08 0.001 6.144
ALMO SCF DIIS 13 -332.5644214115 -0.32760E+02 2.674640687 0.05
Hotelling iter 1 1.00000000 0.496E+00 0.003 2.071
Hotelling iter 2 1.00000000 0.324E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.957E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.230E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.165E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.886E-05 0.001 6.144
Hotelling iter 7 1.00000000 0.258E-09 0.001 6.144
ALMO SCF DIIS 14 -328.7191913448 0.38452E+01 28.555665346 0.05
ALMO SCF DIIS 15 -328.7191913448 0.00000E+00 25.512263276 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF for block-diagonal ALMOs not converged! *
* | *
* O/| *
* /| | *
* / \ almo_scf_optimizer.F:331 *
*******************************************************************************
===== Routine Calling Stack =====
5 almo_scf_block_diagonal
4 almo_scf_main
3 almo_entry_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-almo-2/FH-chain.inp.out
Hotelling iter 2 1.00000000 0.138E-01 0.001 0.854
Hotelling iter 3 1.00000000 0.501E-03 0.001 0.854
Hotelling iter 4 1.00000000 0.689E-06 0.001 0.854
Hotelling iter 5 1.00000000 0.218E-11 0.001 0.854
ALMO SCF DIIS 20 -78.7073163375 -0.14970E+00 3.101992431 0.03
Hotelling iter 1 1.00000000 0.133E+00 0.002 0.449
Hotelling iter 2 1.00000000 0.138E-01 0.001 0.854
Hotelling iter 3 1.00000000 0.411E-03 0.001 0.854
Hotelling iter 4 1.00000000 0.335E-06 0.001 0.854
Hotelling iter 5 1.00000000 0.268E-12 0.001 0.854
ALMO SCF DIIS 21 -79.5535474728 -0.84623E+00 2.757897006 0.03
Hotelling iter 1 1.00000000 0.137E+00 0.002 0.466
Hotelling iter 2 1.00000000 0.176E-01 0.001 0.854
Hotelling iter 3 1.00000000 0.696E-03 0.001 0.854
Hotelling iter 4 1.00000000 0.146E-05 0.001 0.854
Hotelling iter 5 1.00000000 0.711E-11 0.001 0.854
ALMO SCF DIIS 22 -79.9802084796 -0.42666E+00 5.157001639 0.03
Hotelling iter 1 1.00000000 0.146E+00 0.002 0.465
Hotelling iter 2 1.00000000 0.155E-01 0.001 0.854
Hotelling iter 3 1.00000000 0.597E-03 0.001 0.854
Hotelling iter 4 1.00000000 0.789E-06 0.001 0.854
Hotelling iter 5 1.00000000 0.180E-11 0.001 0.854
ALMO SCF DIIS 23 -80.0412549825 -0.61047E-01 0.342503368 0.03
Hotelling iter 1 1.00000000 0.129E+00 0.002 0.466
Hotelling iter 2 1.00000000 0.130E-01 0.001 0.854
Hotelling iter 3 1.00000000 0.476E-03 0.001 0.854
Hotelling iter 4 1.00000000 0.691E-06 0.001 0.854
Hotelling iter 5 1.00000000 0.209E-11 0.001 0.854
ALMO SCF DIIS 24 -79.8873862131 0.15387E+00 1.901767254 0.03
Hotelling iter 1 1.00000000 0.949E-01 0.002 0.464
Hotelling iter 2 1.00000000 0.138E-01 0.001 0.854
Hotelling iter 3 1.00000000 0.587E-03 0.001 0.854
Hotelling iter 4 1.00000000 0.116E-05 0.001 0.854
Hotelling iter 5 1.00000000 0.536E-11 0.001 0.854
ALMO SCF DIIS 25 -80.0409911548 -0.15360E+00 0.632017571 0.03
Hotelling iter 1 1.00000000 0.935E-01 0.002 0.464
Hotelling iter 2 1.00000000 0.134E-01 0.001 0.854
Hotelling iter 3 1.00000000 0.458E-03 0.001 0.854
Hotelling iter 4 1.00000000 0.744E-06 0.001 0.854
Hotelling iter 5 1.00000000 0.201E-11 0.001 0.854
ALMO SCF DIIS 26 -79.7010976640 0.33989E+00 3.232170444 0.03
Hotelling iter 1 1.00000000 0.121E+00 0.002 0.451
Hotelling iter 2 1.00000000 0.128E-01 0.001 0.854
Hotelling iter 3 1.00000000 0.473E-03 0.001 0.854
Hotelling iter 4 1.00000000 0.549E-06 0.001 0.854
Hotelling iter 5 1.00000000 0.857E-12 0.001 0.854
ALMO SCF DIIS 27 -79.4400820292 0.26102E+00 0.185983074 0.03
Hotelling iter 1 1.00000000 0.110E+00 0.002 0.451
Hotelling iter 2 1.00000000 0.155E-01 0.001 0.854
Hotelling iter 3 1.00000000 0.511E-03 0.001 0.854
Hotelling iter 4 1.00000000 0.631E-06 0.001 0.854
Hotelling iter 5 1.00000000 0.990E-12 0.001 0.854
ALMO SCF DIIS 28 -79.0925724760 0.34751E+00 3.925455518 0.03
Hotelling iter 1 1.00000000 0.113E+00 0.002 0.450
Hotelling iter 2 1.00000000 0.154E-01 0.001 0.854
Hotelling iter 3 1.00000000 0.551E-03 0.001 0.854
Hotelling iter 4 1.00000000 0.656E-06 0.001 0.854
Hotelling iter 5 1.00000000 0.121E-11 0.001 0.854
ALMO SCF DIIS 29 -78.9891044646 0.10347E+00 5.504759243 0.03
ALMO SCF DIIS 30 -78.9891044646 0.00000E+00 3.012465164 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF for block-diagonal ALMOs not converged! *
* | *
* O/| *
* /| | *
* / \ almo_scf_optimizer.F:331 *
*******************************************************************************
===== Routine Calling Stack =====
5 almo_scf_block_diagonal
4 almo_scf_main
3 almo_entry_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-almo-2/ion-pair.inp.out :
ENERGY| Total FORCE_EVAL : ref = -115.006279154120705 new = -279.320437853535168
relative error : 5.88264002e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-almo-2/LiF.inp.out
Hotelling iter 3 1.00000000 0.163E+00 0.001 1.560
Hotelling iter 4 1.00000000 0.406E-01 0.001 1.560
Hotelling iter 5 1.00000000 0.426E-02 0.001 1.560
Hotelling iter 6 1.00000000 0.396E-04 0.001 1.560
Hotelling iter 7 1.00000000 0.339E-08 0.001 1.560
ALMO SCF DIIS 2 -207.1302234709 -0.61343E+02 17.836149171 0.12
Hotelling iter 1 1.00000000 0.405E+00 0.002 0.677
Hotelling iter 2 1.00000000 0.335E+00 0.001 1.560
Hotelling iter 3 1.00000000 0.103E+00 0.001 1.560
Hotelling iter 4 1.00000000 0.138E-01 0.001 1.560
Hotelling iter 5 1.00000000 0.344E-03 0.001 1.560
Hotelling iter 6 1.00000000 0.215E-06 0.001 1.560
Hotelling iter 7 1.00000000 0.840E-13 0.001 1.560
ALMO SCF DIIS 3 -197.4821692195 0.96481E+01 4.363947230 0.12
Hotelling iter 1 1.00000000 0.391E+00 0.002 0.716
Hotelling iter 2 1.00000000 0.331E+00 0.001 1.560
Hotelling iter 3 1.00000000 0.104E+00 0.001 1.560
Hotelling iter 4 1.00000000 0.140E-01 0.001 1.560
Hotelling iter 5 1.00000000 0.365E-03 0.001 1.560
Hotelling iter 6 1.00000000 0.246E-06 0.001 1.560
Hotelling iter 7 1.00000000 0.110E-12 0.001 1.560
ALMO SCF DIIS 4 -196.4112423078 0.10709E+01 31.013376692 0.12
Hotelling iter 1 1.00000000 0.392E+00 0.002 0.674
Hotelling iter 2 1.00000000 0.329E+00 0.001 1.560
Hotelling iter 3 1.00000000 0.101E+00 0.001 1.560
Hotelling iter 4 1.00000000 0.131E-01 0.001 1.560
Hotelling iter 5 1.00000000 0.314E-03 0.001 1.560
Hotelling iter 6 1.00000000 0.181E-06 0.001 1.560
Hotelling iter 7 1.00000000 0.600E-13 0.001 1.560
ALMO SCF DIIS 5 -196.3589652237 0.52277E-01 31.383354363 0.12
Hotelling iter 1 1.00000000 0.370E+00 0.002 0.676
Hotelling iter 2 1.00000000 0.319E+00 0.001 1.560
Hotelling iter 3 1.00000000 0.958E-01 0.001 1.560
Hotelling iter 4 1.00000000 0.119E-01 0.001 1.560
Hotelling iter 5 1.00000000 0.257E-03 0.001 1.560
Hotelling iter 6 1.00000000 0.120E-06 0.001 1.560
Hotelling iter 7 1.00000000 0.259E-13 0.001 1.560
ALMO SCF DIIS 6 -198.5300186745 -0.21711E+01 12.022237410 0.12
Hotelling iter 1 1.00000000 0.524E+00 0.002 0.677
Hotelling iter 2 1.00000000 0.463E+00 0.001 1.560
Hotelling iter 3 1.00000000 0.245E+00 0.001 1.560
Hotelling iter 4 1.00000000 0.743E-01 0.001 1.560
Hotelling iter 5 1.00000000 0.139E-01 0.001 1.560
Hotelling iter 6 1.00000000 0.416E-03 0.001 1.560
Hotelling iter 7 1.00000000 0.363E-06 0.001 1.560
Hotelling iter 8 1.00000000 0.349E-12 0.001 1.560
ALMO SCF DIIS 7 -199.2804310350 -0.75041E+00 57.633944306 0.12
Hotelling iter 1 1.00000000 0.391E+00 0.002 0.695
Hotelling iter 2 1.00000000 0.326E+00 0.001 1.560
Hotelling iter 3 1.00000000 0.895E-01 0.001 1.560
Hotelling iter 4 1.00000000 0.184E-01 0.001 1.560
Hotelling iter 5 1.00000000 0.807E-03 0.001 1.560
Hotelling iter 6 1.00000000 0.166E-05 0.001 1.560
Hotelling iter 7 1.00000000 0.699E-11 0.001 1.560
ALMO SCF DIIS 8 -197.0369117577 0.22435E+01 4.864304079 0.12
Hotelling iter 1 1.00000000 0.402E+00 0.002 0.676
Hotelling iter 2 1.00000000 0.277E+00 0.001 1.560
Hotelling iter 3 1.00000000 0.696E-01 0.001 1.560
Hotelling iter 4 1.00000000 0.660E-02 0.001 1.560
Hotelling iter 5 1.00000000 0.817E-04 0.001 1.560
Hotelling iter 6 1.00000000 0.126E-07 0.001 1.560
Hotelling iter 7 1.00000000 0.666E-15 0.001 1.560
ALMO SCF DIIS 9 -208.0319105960 -0.10995E+02 6.312536249 0.12
ALMO SCF DIIS 10 -208.0319105960 0.00000E+00 9.423378407 0.03
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF for block-diagonal ALMOs not converged! *
* | *
* O/| *
* /| | *
* / \ almo_scf_optimizer.F:331 *
*******************************************************************************
===== Routine Calling Stack =====
5 almo_scf_block_diagonal
4 almo_scf_main
3 almo_entry_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nonortho/graphite.inp.out :
POTENTIAL ENERGY : ref = -19.281478440200001 new = -0.165266904058E+02
relative error : 1.66687217e-01 > numerical tolerance = 2e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nonortho/graphite2.inp.out
PW_GRID| G-Rays 2.7 5 0
PW_GRID| Real Space Points 10.7 16 8
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 9
RS_GRID| Bounds 1 -7 7 Points: 15
RS_GRID| Bounds 2 -7 7 Points: 15
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 10
RS_GRID| Bounds 1 -4 4 Points: 9
RS_GRID| Bounds 2 -4 4 Points: 9
RS_GRID| Bounds 3 -12 11 Points: 24
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 11
RS_GRID| Bounds 1 -3 2 Points: 6
RS_GRID| Bounds 2 -3 2 Points: 6
RS_GRID| Bounds 3 -7 7 Points: 15
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 12
RS_GRID| Bounds 1 -2 1 Points: 4
RS_GRID| Bounds 2 -2 1 Points: 4
RS_GRID| Bounds 3 -4 3 Points: 8
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 198
Total number of matrix elements: 3168
Average number of particle pairs: 17
Maximum number of particle pairs: 43
Average number of matrix element: 264
Maximum number of matrix elements: 688
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 10
Percentage non-zero blocks: 100.00
Average number of blocks per CPU: 1
Maximum number of blocks per CPU: 2
Average number of matrix elements per CPU: 20
Maximum number of matrix elements per CPU: 42
Number of electrons: 16
Number of occupied orbitals: 8
Number of molecular orbitals: 8
Number of orbital functions: 16
Number of independent orbital functions: 16
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
10 qs_ks_build_kohn_sham_matrix
9 rebuild_ks_matrix
8 qs_ks_update_qs_env
7 init_scf_loop
6 scf_env_do_scf
5 qs_energies
4 qs_forces
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nonortho/graphite3.inp.out :
POTENTIAL ENERGY : ref = -19.281478440299999 new = -0.165266904058E+02
relative error : 1.66687217e-01 > numerical tolerance = 2e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nonortho/graphite-stm.inp.out
Maximum number of blocks per CPU: 2
Average number of matrix elements per CPU: 148
Maximum number of matrix elements per CPU: 348
Number of electrons: 16
Number of occupied orbitals: 8
Number of molecular orbitals: 8
Number of orbital functions: 52
Number of independent orbital functions: 52
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: C
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 4.00
Total number of electrons 6.00
Multiplicity not specified
S [ 2.00] 2.00
P 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.459615 -5.171233861066
2 0.160594 -5.257384856330
3 0.129819E-02 -5.268822296640
4 0.505298E-03 -5.268823006860
5 0.660544E-04 -5.268823129221
6 0.353807E-04 -5.268823130738
7 0.385156E-07 -5.268823131348
Energy components [Hartree] Total Energy :: -5.268823131348
Band Energy :: -1.059831679780
Kinetic Energy :: 3.570408299227
Potential Energy :: -8.839231430575
Virial (-V/T) :: 2.475692046898
Core Energy :: -8.468185573783
XC Energy :: -1.456932882410
Coulomb Energy :: 4.656295324845
Total Pseudopotential Energy :: -12.068029361513
Local Pseudopotential Energy :: -12.916317301125
Nonlocal Pseudopotential Energy :: 0.848287939612
Confinement :: 0.294354885030
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.408420 -11.113670
1 1 2.000 -0.121496 -3.306074
Total Electron Density at R=0: 0.001169
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
16 17.321 0.924
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 init_scf_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nonortho/graphite-lumo.inp.out :
HOMO - LUMO gap \[eV\] : ref = -15.517030 new = -14.892843
relative error : 4.19118767e-02 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nonortho/graph_b111.inp.out
Number of electrons: 16
Number of occupied orbitals: 8
Number of molecular orbitals: 8
Number of orbital functions: 52
Number of independent orbital functions: 52
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: C
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 4.00
Total number of electrons 6.00
Multiplicity not specified
S [ 2.00] 2.00
P 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.459615 -5.171233861066
2 0.160594 -5.257384856330
3 0.129819E-02 -5.268822296640
4 0.505298E-03 -5.268823006860
5 0.660544E-04 -5.268823129221
6 0.353807E-04 -5.268823130738
7 0.385156E-07 -5.268823131348
Energy components [Hartree] Total Energy :: -5.268823131348
Band Energy :: -1.059831679780
Kinetic Energy :: 3.570408299227
Potential Energy :: -8.839231430575
Virial (-V/T) :: 2.475692046898
Core Energy :: -8.468185573783
XC Energy :: -1.456932882410
Coulomb Energy :: 4.656295324845
Total Pseudopotential Energy :: -12.068029361513
Local Pseudopotential Energy :: -12.916317301125
Nonlocal Pseudopotential Energy :: 0.848287939612
Confinement :: 0.294354885030
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.408420 -11.113670
1 1 2.000 -0.121496 -3.306074
Total Electron Density at R=0: 0.001169
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
16 17.321 0.924
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
11 qs_ks_build_kohn_sham_matrix
10 rebuild_ks_matrix
9 qs_ks_update_qs_env
8 init_scf_loop
7 scf_env_do_scf
6 qs_energies
5 qs_forces
4 cp_eval_at
3 geoopt_bfgs
2 cp_geo_opt
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nonortho/graph_b111_gapw.inp.out :
1/3 Trace(stress tensor): : ref = 1.70661153E+01 new = 5.06425218E+02
relative error : 9.66300819e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-4/CO.inp.out :
Total energy: : ref = -111.98853657931863 new = -164.51825135217055
relative error : 3.19294147e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-4/CO_xastpxfh.inp.out :
Total energy: : ref = -92.340788080870666 new = -144.16393650264536
relative error : 3.59473733e-01 > numerical tolerance = 4e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-4/CO_xastpxfh_locall.inp.out :
Total energy: : ref = -92.76703520816123 new = -143.45745871276497
relative error : 3.53348121e-01 > numerical tolerance = 4e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp.out :
Total energy: : ref = -92.84739365620344 new = -144.47543641649742
relative error : 3.57348239e-01 > numerical tolerance = 2e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-4/CO_xastpxfh_pdos.inp.out :
Total energy: : ref = -92.340788080870666 new = -144.16393650264536
relative error : 3.59473733e-01 > numerical tolerance = 6e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-4/H2O_gpw.inp.out :
Total energy: : ref = -17.10774257571033 new = -46.96939845414737
relative error : 6.35768327e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-4/Ne-BP.inp.out :
Total energy: : ref = -128.04346039645392 new = -139.86405306135620
relative error : 8.45148729e-02 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-4/H2O_gpw_full_gapw.inp.out :
Total energy: : ref = -17.10774257571033 new = -46.96939845414737
relative error : 6.35768327e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-4/H2O_Onopaw.inp.out :
Total energy: : ref = -17.10774257571033 new = -46.96939845414737
relative error : 6.35768327e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-4/H2O_allnopaw.inp.out :
Total energy: : ref = -16.140048462151391 new = -43.89302219877322
relative error : 6.32286690e-01 > numerical tolerance = 5e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp.out :
Total energy: : ref = -14.67461488546443 new = -33.67264277623137
relative error : 5.64197708e-01 > numerical tolerance = 2e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-4/H_hf_gapw_forcepaw.inp.out :
Total energy: : ref = -0.42427650604842998 new = 0.01614064333837
relative error : 2.72862203e+01 > numerical tolerance = 4e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-4/H_hf_gapw_nopaw.inp.out :
Total energy: : ref = -0.42419312869532999 new = 0.02044433628425
relative error : 2.17486867e+01 > numerical tolerance = 7e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-4/H_hf_gapw_nopaw_full.inp.out :
Total energy: : ref = -0.42419312869532999 new = 0.02044433628425
relative error : 2.17486867e+01 > numerical tolerance = 7e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-4/H2O_Onopaw_gop.inp.out :
Total energy: : ref = -17.106998101802169 new = -47.73762596611657
relative error : 6.41645395e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-4/Fe.inp.out :
Total energy: : ref = -1169.3226156850315 new = -1237.37941050213908
relative error : 5.50007494e-02 > numerical tolerance = 6e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-4/H2O_constant_extpot_GAPW.inp.out :
Total energy: : ref = -17.156932432160339 new = -43.05801613748612
relative error : 6.01539180e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-4/H2O_uniform_efield_GAPW.inp.out :
Total energy: : ref = -17.15696477358598 new = -44.50939571217626
relative error : 6.14531617e-01 > numerical tolerance = 6e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/SE/regtest/mol.inp.out :
POTENTIAL ENERGY : ref = -0.713831957463E+02 new = -0.722348682571E+02
relative error : 1.17903241e-02 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/SE/regtest/zwitt.inp.out :
POTENTIAL ENERGY : ref = -0.336338875788E+02 new = -0.336403827276E+02
relative error : 1.93075948e-04 > numerical tolerance = 6e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/SE/regtest/mol_CSVR_gen1.inp.out :
POTENTIAL ENERGY : ref = -0.376904929147E+02 new = -0.385267147766E+02
relative error : 2.17049875e-02 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/SE/regtest/mol_CSVR_gen2.inp.out :
POTENTIAL ENERGY : ref = -0.376750907406E+02 new = -0.385116099238E+02
relative error : 2.17212208e-02 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/SE/regtest/mol_CSVR_gen3.inp.out :
POTENTIAL ENERGY : ref = -0.377007451987E+02 new = -0.385365441480E+02
relative error : 2.16884769e-02 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/SE/regtest/mol_sph_cut.inp.out :
POTENTIAL ENERGY : ref = -0.707096968263E+02 new = -0.715538675115E+02
relative error : 1.17976947e-02 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.461096482420359 new = -77.479419081562384
relative error : 2.36483435e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.461096482422946 new = -77.479419081565908
relative error : 2.36483435e-04 > numerical tolerance = 7e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.451036391549238 new = -77.470580056122998
relative error : 2.52272083e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.426819124310725 new = -77.447992091257419
relative error : 2.73383033e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-3.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.401272663672373 new = -77.421125713833845
relative error : 2.56429366e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-4.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.384190547741795 new = -77.399913001505240
relative error : 2.03132706e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.496049328333186 new = -118.524587201263273
relative error : 2.40775974e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.466826928839851 new = -118.495909458978531
relative error : 2.45430667e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-3.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.436664461699593 new = -118.465492561135108
relative error : 2.43345964e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-4.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.419916184934948 new = -118.447647258933415
relative error : 2.34120936e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.451036422535751 new = -77.470580092483203
relative error : 2.52272152e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.426818554410275 new = -77.447992038930920
relative error : 2.73389716e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-3.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.401271299843842 new = -77.421125372467543
relative error : 2.56442573e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-4.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.384189078997920 new = -77.399912046608293
relative error : 2.03139347e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.496049653055763 new = -118.524587596912454
relative error : 2.40776572e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.466826735735538 new = -118.495909586768505
relative error : 2.45433375e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-3.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.436663515106090 new = -118.465491869358914
relative error : 2.43348116e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-4.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.419914424522517 new = -118.447645693645626
relative error : 2.34122586e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-switch2binary_restart-1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.426302152735047 new = -77.447326540600898
relative error : 2.71466929e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-switch2binary_restart-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.379440574247923 new = -77.396402752011937
relative error : 2.19159769e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-switch2binary_restart-3.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.372160495540030 new = -77.387422937247891
relative error : 1.97221217e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-5.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.42118409576369 new = -118.449937002882223
relative error : 2.42743119e-04 > numerical tolerance = 9e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-6.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.43760091155949 new = -118.467274639400358
relative error : 2.50480379e-04 > numerical tolerance = 3e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-7.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.4369699187377 new = -118.465771512553630
relative error : 2.43121650e-04 > numerical tolerance = 4e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-8.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.44029788929353 new = -118.472012612915591
relative error : 2.67698024e-04 > numerical tolerance = 5e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.471207246616927 new = -118.501920853642901
relative error : 2.59182356e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.461096432231159 new = -77.479419075682756
relative error : 2.36484007e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.447361627232752 new = -77.467404873932665
relative error : 2.58731356e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.423550550309457 new = -77.445784772691979
relative error : 2.87094029e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.496676418722132 new = -118.526987298364247
relative error : 2.55729774e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.46820095021982 new = -118.499646992340104
relative error : 2.65368235e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.451043466455289 new = -77.470445890108351
relative error : 2.50449361e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.422933585101291 new = -77.444203898391862
relative error : 2.74653392e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.508379553618425 new = -118.536527154099474
relative error : 2.37459298e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.506726020459837 new = -118.536180535191249
relative error : 2.48485438e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.223324647986928 new = -77.268514862570086
relative error : 5.84846424e-04 > numerical tolerance = 5e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.451043466455289 new = -77.470445890108351
relative error : 2.50449361e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.461799043114780 new = -118.492042438082592
relative error : 2.55235663e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.400354384089582 new = -77.422042723100745
relative error : 2.80131320e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.451036391549238 new = -77.470580056122998
relative error : 2.52272083e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.463066793266336 new = -118.493299171182855
relative error : 2.55139979e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.402157165972909 new = -77.423732555652748
relative error : 2.78666359e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.447361627232752 new = -77.467404873932665
relative error : 2.58731356e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.468476040377197 new = -118.500990474980597
relative error : 2.74381121e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.400614122543701 new = -77.423723721026846
relative error : 2.98482137e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.451036391549238 new = -77.470580056122998
relative error : 2.52272083e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.463067373915493 new = -118.493299715888554
relative error : 2.55139675e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.402162598499288 new = -77.423737208976206
relative error : 2.78656278e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.448416774070523 new = -77.468177751022878
relative error : 2.55085088e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.448416774069074 new = -77.468177751020633
relative error : 2.55085088e-04 > numerical tolerance = 1E-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp.out :
ENERGY| Total FORCE_EVAL : ref = -77.448416774070864 new = -77.468177751023077
relative error : 2.55085088e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.53015882785337 new = -118.560486039848058
relative error : 2.55795274e-04 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-cg.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.530158827850585 new = -118.560486039855391
relative error : 2.55795274e-04 > numerical tolerance = 1e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp.out :
ENERGY| Total FORCE_EVAL : ref = -118.530158827854791 new = -118.560486039861047
relative error : 2.55795274e-04 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-4x4x4-fixd.inp.out :
ENERGY| Total FORCE_EVAL : ref = -619.588154772236749 new = -619.745973350010786
relative error : 2.54650429e-04 > numerical tolerance = 9e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp.out :
SUM OF CORE FORCES : ref = 0.008410 new = 0.031836
relative error : 7.35833647e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp.out :
SUM OF SHELL FORCES : ref = 0.017655 new = 0.018971
relative error : 6.93690370e-02 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp.out :
GRAND TOTAL FORCE : ref = 0.041076 new = 0.045034
relative error : 8.78891504e-02 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp.out :
GRAND TOTAL FORCE : ref = 0.021386 new = 0.015920
relative error : 3.43341709e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-uks-1/O2-UKS-NMR-1.inp.out
Iteration Functional Tolerance Time
LOCALIZATION! loop did not converge within the maximum number of iterations.
Present Max. gradient = 24.4551148332652
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.1443129612 9.8515440620
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 19.8313569744 11.0173109027
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
LOCALIZATION! loop did not converge within the maximum number of iterations.
Present Max. gradient = 13.1650935607358
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.4669786656 9.6436818880
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.477378 0.056224 0.690199 1.260081
state 2 -0.434671 0.472519 1.098165 0.783093
state 3 -0.289019 -0.611943 -1.070543 1.194682
state 4 0.099594 0.136760 0.854570 1.286327
state 5 0.776653 -0.977268 1.419345 6.263632
state 6 0.261332 0.069302 -0.833447 1.609488
state 7 -0.111570 0.067645 -1.025410 1.747010
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.233402 0.020630 -0.286205 2.017684
state 2 0.116217 -1.214700 -1.734953 4.320066
state 3 0.853233 -0.618940 1.775185 5.402956
state 4 -0.339099 -0.404848 -0.822022 0.926909
state 5 0.130093 0.189618 0.867968 1.799365
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -32.70717794093400
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 7 selected response functions out of 7 for spin 1
CURRENT| There is a total of 7 (clustered) center(s) for spin 1
CURRENT| Compute 5 selected response functions out of 5 for spin 2
CURRENT| There is a total of 5 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.9466660220324845E+03
CURRENT| current_operators: CheckSum L_y = 0.9180261520966174E+03
CURRENT| current_operators: CheckSum L_z = 0.5186939035122497E+03
CURRENT| current_operators: CheckSum P_x = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_y = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_z = 0.1653690125362863E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0197792927 0.02
2 PCG F 0.13E+02 1.1607104615 0.03
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-uks-1/O2-UKS-NMR-2.inp.out
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 18.2915979142 11.7229009376
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 8 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.0212804789 9.6783545636
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 19.8313569744 11.0173109027
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 2 converged in 6 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.4242935024 9.6273724846
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.453075 -0.069012 0.836054 1.300940
state 2 -0.432827 0.444440 1.141191 0.860999
state 3 -0.282087 -0.632866 -1.064185 1.195730
state 4 0.118192 0.312404 0.715558 1.065299
state 5 0.767061 -0.997463 1.450065 6.394822
state 6 0.287281 0.091540 -0.845664 1.510457
state 7 -0.131593 0.059364 -1.025088 1.693035
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.224573 0.017717 -0.295317 2.054722
state 2 0.134481 -1.228304 -1.703845 4.304146
state 3 0.825755 -0.603717 1.811659 5.371535
state 4 -0.339321 -0.404302 -0.825687 0.920865
state 5 0.143350 0.194701 0.864698 1.773025
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_S_INVERSE
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -32.70717794093537
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 7 selected response functions out of 7 for spin 1
CURRENT| There is a total of 7 (clustered) center(s) for spin 1
CURRENT| Compute 5 selected response functions out of 5 for spin 2
CURRENT| There is a total of 5 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.9530566949403009E+03
CURRENT| current_operators: CheckSum L_y = 0.9206340221606923E+03
CURRENT| current_operators: CheckSum L_z = 0.5199953092077909E+03
CURRENT| current_operators: CheckSum P_x = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_y = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_z = 0.1653690125362863E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.3292472863 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-uks-1/O2-UKS-NMR-3.inp.out
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 18.2915979142 11.7229009376
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 8 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.0212804789 9.6783545636
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 19.8313569744 11.0173109027
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 2 converged in 6 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.4242935024 9.6273724846
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.453075 -0.069012 0.836054 1.300940
state 2 -0.432827 0.444440 1.141191 0.860999
state 3 -0.282087 -0.632866 -1.064185 1.195730
state 4 0.118192 0.312404 0.715558 1.065299
state 5 0.767061 -0.997463 1.450065 6.394822
state 6 0.287281 0.091540 -0.845664 1.510457
state 7 -0.131593 0.059364 -1.025088 1.693035
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.224573 0.017717 -0.295317 2.054722
state 2 0.134481 -1.228304 -1.703845 4.304146
state 3 0.825755 -0.603717 1.811659 5.371535
state 4 -0.339321 -0.404302 -0.825687 0.920865
state 5 0.143350 0.194701 0.864698 1.773025
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_SINGLE
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -32.70717794093537
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 7 selected response functions out of 7 for spin 1
CURRENT| There is a total of 7 (clustered) center(s) for spin 1
CURRENT| Compute 5 selected response functions out of 5 for spin 2
CURRENT| There is a total of 5 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.9530566949403009E+03
CURRENT| current_operators: CheckSum L_y = 0.9206340221606923E+03
CURRENT| current_operators: CheckSum L_z = 0.5199953092077909E+03
CURRENT| current_operators: CheckSum P_x = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_y = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_z = 0.1653690125362863E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 1.5133449065 0.02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-uks-1/O2-UKS-NMR-4.inp.out
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 9 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 11.9997746601 9.1545891321
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 21.2669661518 11.5807217694
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 2 converged in 6 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.0946724438 9.4871846868
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.391575 -0.012266 0.789133 1.379878
state 2 -0.442332 0.422147 1.161653 0.867069
state 3 -0.213670 -0.645903 -1.058429 1.318910
state 4 0.464714 -1.195224 1.551322 4.727182
state 5 0.444240 0.225519 -0.803211 1.205788
state 6 0.046922 0.347807 0.624734 0.973195
state 7 -0.085088 0.098955 -1.250537 1.527753
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.147154 0.035949 -0.448654 2.233377
state 2 0.120548 -1.227277 -1.706561 4.280026
state 3 -0.353787 -0.384456 -0.857935 0.925633
state 4 0.735928 -0.740603 1.743865 5.110089
state 5 0.278815 0.271931 0.722273 1.545547
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -41.58696093860202
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used ATOM
CURRENT| Use old gauge code F
CURRENT| Compute chi for PBC calculation F
CURRENT| Radius for building the gauge 0.944863E+00
CURRENT| Orbital center used COMMON
CURRENT| Common center 0.000000 0.000000 0.000000
CURRENT| Compute 7 selected response functions out of 7 for spin 1
CURRENT| There is a total of 1 (clustered) center(s) for spin 1
CURRENT| Compute 5 selected response functions out of 5 for spin 2
CURRENT| There is a total of 1 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1044262672675342E+03
CURRENT| current_operators: CheckSum L_y = 0.1044262672675342E+03
CURRENT| current_operators: CheckSum L_z = 0.7032972225643542E+02
CURRENT| current_operators: CheckSum P_x = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_y = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_z = 0.1653690125362863E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0260746412 0.02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-uks-1/O2-UKS-NMR-5.inp.out
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 18.2915979142 11.7229009376
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 8 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.0212804789 9.6783545636
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 19.8313569744 11.0173109027
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 2 converged in 6 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.4242935024 9.6273724846
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.453075 -0.069012 0.836054 1.300940
state 2 -0.432827 0.444440 1.141191 0.860999
state 3 -0.282087 -0.632866 -1.064185 1.195730
state 4 0.118192 0.312404 0.715558 1.065299
state 5 0.767061 -0.997463 1.450065 6.394822
state 6 0.287281 0.091540 -0.845664 1.510457
state 7 -0.131593 0.059364 -1.025088 1.693035
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.224573 0.017717 -0.295317 2.054722
state 2 0.134481 -1.228304 -1.703845 4.304146
state 3 0.825755 -0.603717 1.811659 5.371535
state 4 -0.339321 -0.404302 -0.825687 0.920865
state 5 0.143350 0.194701 0.864698 1.773025
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_S_INVERSE
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -32.70717794093537
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 7 selected response functions out of 7 for spin 1
CURRENT| There is a total of 7 (clustered) center(s) for spin 1
CURRENT| Compute 5 selected response functions out of 5 for spin 2
CURRENT| There is a total of 5 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.9530566949403009E+03
CURRENT| current_operators: CheckSum L_y = 0.9206340221606923E+03
CURRENT| current_operators: CheckSum L_z = 0.5199953092077909E+03
CURRENT| current_operators: CheckSum P_x = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_y = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_z = 0.1653690125362863E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.3292472863 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-uks-1/O2-UKS-NMR-6.inp.out
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 18.2915979142 11.7229009376
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 8 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.0212804789 9.6783545636
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 19.8313569744 11.0173109027
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 2 converged in 6 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.4242935024 9.6273724846
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.453075 -0.069012 0.836054 1.300940
state 2 -0.432827 0.444440 1.141191 0.860999
state 3 -0.282087 -0.632866 -1.064185 1.195730
state 4 0.118192 0.312404 0.715558 1.065299
state 5 0.767061 -0.997463 1.450065 6.394822
state 6 0.287281 0.091540 -0.845664 1.510457
state 7 -0.131593 0.059364 -1.025088 1.693035
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.224573 0.017717 -0.295317 2.054722
state 2 0.134481 -1.228304 -1.703845 4.304146
state 3 0.825755 -0.603717 1.811659 5.371535
state 4 -0.339321 -0.404302 -0.825687 0.920865
state 5 0.143350 0.194701 0.864698 1.773025
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_S_INVERSE
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -32.70717794093537
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 7 selected response functions out of 7 for spin 1
CURRENT| There is a total of 7 (clustered) center(s) for spin 1
CURRENT| Compute 5 selected response functions out of 5 for spin 2
CURRENT| There is a total of 5 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.9530566949403009E+03
CURRENT| current_operators: CheckSum L_y = 0.9206340221606923E+03
CURRENT| current_operators: CheckSum L_z = 0.5199953092077909E+03
CURRENT| current_operators: CheckSum P_x = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_y = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_z = 0.1653690125362863E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.3292472863 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-uks-1/O2-UKS-NMR-7.inp.out
Initial Spread (Berry) : 18.2915979142 11.7229009376
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 8 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.0212804789 9.6783545636
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 19.8313569744 11.0173109027
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 2 converged in 6 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.4242935024 9.6273724846
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.453075 -0.069012 0.836054 1.300940
state 2 -0.432827 0.444440 1.141191 0.860999
state 3 -0.282087 -0.632866 -1.064185 1.195730
state 4 0.118192 0.312404 0.715558 1.065299
state 5 0.767061 -0.997463 1.450065 6.394822
state 6 0.287281 0.091540 -0.845664 1.510457
state 7 -0.131593 0.059364 -1.025088 1.693035
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.224573 0.017717 -0.295317 2.054722
state 2 0.134481 -1.228304 -1.703845 4.304146
state 3 0.825755 -0.603717 1.811659 5.371535
state 4 -0.339321 -0.404302 -0.825687 0.920865
state 5 0.143350 0.194701 0.864698 1.773025
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -32.70717794093537
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 7 selected response functions out of 7 for spin 1
CURRENT| There is a total of 7 (clustered) center(s) for spin 1
CURRENT| Compute 5 selected response functions out of 5 for spin 2
CURRENT| There is a total of 5 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.9530566949403009E+03
CURRENT| current_operators: CheckSum L_y = 0.9206340221606923E+03
CURRENT| current_operators: CheckSum L_z = 0.5199953092077909E+03
CURRENT| current_operators: CheckSum P_x = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_y = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_z = 0.1653690125362863E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0195618282 0.02
2 PCG F 0.25E+02 4.9299697866 0.03
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-uks-1/O2-UKS-NMR-8.inp.out
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 18.2915979142 11.7229009376
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 8 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.0212804789 9.6783545636
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 19.8313569744 11.0173109027
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 2 converged in 6 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.4242935024 9.6273724846
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.453075 -0.069012 0.836054 1.300940
state 2 -0.432827 0.444440 1.141191 0.860999
state 3 -0.282087 -0.632866 -1.064185 1.195730
state 4 0.118192 0.312404 0.715558 1.065299
state 5 0.767061 -0.997463 1.450065 6.394822
state 6 0.287281 0.091540 -0.845664 1.510457
state 7 -0.131593 0.059364 -1.025088 1.693035
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.224573 0.017717 -0.295317 2.054722
state 2 0.134481 -1.228304 -1.703845 4.304146
state 3 0.825755 -0.603717 1.811659 5.371535
state 4 -0.339321 -0.404302 -0.825687 0.920865
state 5 0.143350 0.194701 0.864698 1.773025
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_S_INVERSE
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -32.70717794093537
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 7 selected response functions out of 7 for spin 1
CURRENT| There is a total of 7 (clustered) center(s) for spin 1
CURRENT| Compute 5 selected response functions out of 5 for spin 2
CURRENT| There is a total of 5 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.9530566949403009E+03
CURRENT| current_operators: CheckSum L_y = 0.9206340221606923E+03
CURRENT| current_operators: CheckSum L_z = 0.5199953092077909E+03
CURRENT| current_operators: CheckSum P_x = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_y = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_z = 0.1653690125362863E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.3292472863 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-uks-1/O2-UKS-NMR-9.inp.out
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 18.2915979142 11.7229009376
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 8 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.0212804789 9.6783545636
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 19.8313569744 11.0173109027
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 2 converged in 6 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.4242935024 9.6273724846
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.453075 -0.069012 0.836054 1.300940
state 2 -0.432827 0.444440 1.141191 0.860999
state 3 -0.282087 -0.632866 -1.064185 1.195730
state 4 0.118192 0.312404 0.715558 1.065299
state 5 0.767061 -0.997463 1.450065 6.394822
state 6 0.287281 0.091540 -0.845664 1.510457
state 7 -0.131593 0.059364 -1.025088 1.693035
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.224573 0.017717 -0.295317 2.054722
state 2 0.134481 -1.228304 -1.703845 4.304146
state 3 0.825755 -0.603717 1.811659 5.371535
state 4 -0.339321 -0.404302 -0.825687 0.920865
state 5 0.143350 0.194701 0.864698 1.773025
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_SINGLE
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -32.70717794093537
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 7 selected response functions out of 7 for spin 1
CURRENT| There is a total of 7 (clustered) center(s) for spin 1
CURRENT| Compute 5 selected response functions out of 5 for spin 2
CURRENT| There is a total of 5 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.9530566949403009E+03
CURRENT| current_operators: CheckSum L_y = 0.9206340221606923E+03
CURRENT| current_operators: CheckSum L_z = 0.5199953092077909E+03
CURRENT| current_operators: CheckSum P_x = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_y = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_z = 0.1653690125362863E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 1.5133449065 0.02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-uks-1/O2-UKS-NMR-10.inp.out
Initial Spread (Berry) : 18.2915979142 11.7229009376
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 8 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.0212804789 9.6783545636
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 19.8313569744 11.0173109027
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 2 converged in 6 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.4242935024 9.6273724846
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.453075 -0.069012 0.836054 1.300940
state 2 -0.432827 0.444440 1.141191 0.860999
state 3 -0.282087 -0.632866 -1.064185 1.195730
state 4 0.118192 0.312404 0.715558 1.065299
state 5 0.767061 -0.997463 1.450065 6.394822
state 6 0.287281 0.091540 -0.845664 1.510457
state 7 -0.131593 0.059364 -1.025088 1.693035
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.224573 0.017717 -0.295317 2.054722
state 2 0.134481 -1.228304 -1.703845 4.304146
state 3 0.825755 -0.603717 1.811659 5.371535
state 4 -0.339321 -0.404302 -0.825687 0.920865
state 5 0.143350 0.194701 0.864698 1.773025
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -32.70717794093537
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 7 selected response functions out of 7 for spin 1
CURRENT| There is a total of 7 (clustered) center(s) for spin 1
CURRENT| Compute 5 selected response functions out of 5 for spin 2
CURRENT| There is a total of 5 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.9530566949403009E+03
CURRENT| current_operators: CheckSum L_y = 0.9206340221606923E+03
CURRENT| current_operators: CheckSum L_z = 0.5199953092077909E+03
CURRENT| current_operators: CheckSum P_x = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_y = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_z = 0.1653690125362863E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0195618282 0.02
2 PCG F 0.25E+02 4.9299697866 0.03
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-uks-1/O2-UKS-NMR-11.inp.out
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 18.2915979142 11.7229009376
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 8 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.0212804789 9.6783545636
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 19.8313569744 11.0173109027
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 2 converged in 6 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.4242935024 9.6273724846
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.453075 -0.069012 0.836054 1.300940
state 2 -0.432827 0.444440 1.141191 0.860999
state 3 -0.282087 -0.632866 -1.064185 1.195730
state 4 0.118192 0.312404 0.715558 1.065299
state 5 0.767061 -0.997463 1.450065 6.394822
state 6 0.287281 0.091540 -0.845664 1.510457
state 7 -0.131593 0.059364 -1.025088 1.693035
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.224573 0.017717 -0.295317 2.054722
state 2 0.134481 -1.228304 -1.703845 4.304146
state 3 0.825755 -0.603717 1.811659 5.371535
state 4 -0.339321 -0.404302 -0.825687 0.920865
state 5 0.143350 0.194701 0.864698 1.773025
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_S_INVERSE
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -32.70717794093537
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 7 selected response functions out of 7 for spin 1
CURRENT| There is a total of 7 (clustered) center(s) for spin 1
CURRENT| Compute 5 selected response functions out of 5 for spin 2
CURRENT| There is a total of 5 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.9530566949403009E+03
CURRENT| current_operators: CheckSum L_y = 0.9206340221606923E+03
CURRENT| current_operators: CheckSum L_z = 0.5199953092077909E+03
CURRENT| current_operators: CheckSum P_x = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_y = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_z = 0.1653690125362863E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.3292472863 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-uks-1/O2-UKS-NMR-12.inp.out
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 18.2915979142 11.7229009376
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 8 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.0212804789 9.6783545636
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 19.8313569744 11.0173109027
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 2 converged in 6 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.4242935024 9.6273724846
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.453075 -0.069012 0.836054 1.300940
state 2 -0.432827 0.444440 1.141191 0.860999
state 3 -0.282087 -0.632866 -1.064185 1.195730
state 4 0.118192 0.312404 0.715558 1.065299
state 5 0.767061 -0.997463 1.450065 6.394822
state 6 0.287281 0.091540 -0.845664 1.510457
state 7 -0.131593 0.059364 -1.025088 1.693035
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.224573 0.017717 -0.295317 2.054722
state 2 0.134481 -1.228304 -1.703845 4.304146
state 3 0.825755 -0.603717 1.811659 5.371535
state 4 -0.339321 -0.404302 -0.825687 0.920865
state 5 0.143350 0.194701 0.864698 1.773025
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_KINETIC
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -32.70717794093537
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 7 selected response functions out of 7 for spin 1
CURRENT| There is a total of 7 (clustered) center(s) for spin 1
CURRENT| Compute 5 selected response functions out of 5 for spin 2
CURRENT| There is a total of 5 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.9530566949403009E+03
CURRENT| current_operators: CheckSum L_y = 0.9206340221606923E+03
CURRENT| current_operators: CheckSum L_z = 0.5199953092077909E+03
CURRENT| current_operators: CheckSum P_x = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_y = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_z = 0.1653690125362863E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0884540682 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-periodic/H2O-trunc-2.inp.out :
Total energy: : ref = -75.999435045011069 new = -8.61390211986136
relative error : 7.82288120e+00 > numerical tolerance = 5e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-periodic/H2O-trunc-auto.inp.out :
Total energy: : ref = -75.999435045011097 new = -8.61390211986136
relative error : 7.82288120e+00 > numerical tolerance = 5e-11
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-periodic/H2O-coul-0.inp.out :
Total energy: : ref = -76.02314790926955 new = -8.61867035741737
relative error : 7.82075132e+00 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-periodic/H2O-trunc-auto-md.inp.out :
POTENTIAL ENERGY : ref = -75.238597654700001 new = -0.655781402430E+02
relative error : 1.47312159e-01 > numerical tolerance = 3e-10
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-periodic/CH3-trunc-auto.inp.out :
Total energy: : ref = -39.130055305219678 new = -43.53096477740301
relative error : 1.01098367e-01 > numerical tolerance = 4e-10
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-periodic/CH3-trunc-1.inp.out :
Total energy: : ref = -39.361163097623439 new = 15.03274023461755
relative error : 3.61836249e+00 > numerical tolerance = 2e-10
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-periodic/CH3-trunc-auto-md.inp.out :
POTENTIAL ENERGY : ref = -38.726430190599999 new = -0.541029127294E+02
relative error : 2.84208035e-01 > numerical tolerance = 1e-09
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-periodic/CH3-coul-0.inp.out :
Total energy: : ref = -39.399102296891009 new = 14.92871756376275
relative error : 3.63914848e+00 > numerical tolerance = 9e-14
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-periodic/h2o-respa.inp.out :
Total energy: : ref = -76.023109187259081 new = -100.24017255028218
relative error : 2.41590400e-01 > numerical tolerance = 6e-13
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-periodic/h2o-respa_restart.inp.out :
Total energy: : ref = -76.022672170936700 new = -100.85221855724635
relative error : 2.46197325e-01 > numerical tolerance = 5e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-4/H2_PW_HFX.inp.out :
PW exchange energy : ref = -0.7221763379 new = -0.0000000082
relative error : 8.80702841e+07 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-4/CH4-PBE0_TC.inp.out :
Total energy: : ref = -7.9439220739606702 new = -33.28373916657264
relative error : 7.61327234e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-4/CH3-PBE0_TC.inp.out :
Total energy: : ref = -7.3435180381291101 new = -41.05660758041085
relative error : 8.21136756e-01 > numerical tolerance = 6e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-4/CH3-PBE0_TC_LRC.inp.out :
Total energy: : ref = -7.3584876704013196 new = -41.25815040985693
relative error : 8.21647660e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-4/CH4-PBE0_TC_LRC.inp.out :
Total energy: : ref = -7.96099821194773 new = -33.45489733508818
relative error : 7.62037882e-01 > numerical tolerance = 7e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-4/Ne_hybrid-rcam-b3lyp_tc.inp.out :
Total energy: : ref = -128.87196715853946 new = -144.46978995853797
relative error : 1.07965982e-01 > numerical tolerance = 1e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-4/Ne-periodic-shortrange.inp.out :
Total energy: : ref = -772.98184640121008 new = -1151.22367615343501
relative error : 3.28556333e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-4/wB97X-V.inp.out :
Total energy: : ref = -1.12035349906292 new = -7.32583746286769
relative error : 8.47068201e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw/H2O-gapwxc-gth.inp.out :
Total energy: : ref = -17.16421780562204 new = -42.92736766282489
relative error : 6.00156759e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw/H2S-gapw.inp.out
1 1.27430 -9.402933478978
2 0.750362 -9.697282432053
3 0.900380E-01 -9.944737798112
4 0.214601E-02 -9.948592872807
5 0.135954E-03 -9.948594765267
6 0.373444E-05 -9.948594772966
7 0.609484E-06 -9.948594772972
Energy components [Hartree] Total Energy :: -9.948594772972
Band Energy :: -2.171498263045
Kinetic Energy :: 3.744437273116
Potential Energy :: -13.693032046088
Virial (-V/T) :: 3.656899834963
Core Energy :: -16.308054302406
XC Energy :: -2.043276450875
Coulomb Energy :: 8.402735980309
Total Pseudopotential Energy :: -20.111151346357
Local Pseudopotential Energy :: -22.269422877614
Nonlocal Pseudopotential Energy :: 2.158271531256
Confinement :: 0.586597708350
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.611866 -16.649711
1 1 4.000 -0.236942 -6.447513
Total Electron Density at R=0: 0.000001
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.440212E-02 -0.423560278169
2 0.324848E-03 -0.423571872600
3 0.252403E-04 -0.423572031952
4 0.635165E-08 -0.423572032834
Energy components [Hartree] Total Energy :: -0.423572032834
Band Energy :: -0.195288162832
Kinetic Energy :: 0.470310825034
Potential Energy :: -0.893882857867
Virial (-V/T) :: 1.900621483256
Core Energy :: -0.479752424482
XC Energy :: -0.247119673667
Coulomb Energy :: 0.303300065315
Total Pseudopotential Energy :: -0.967927409884
Local Pseudopotential Energy :: -0.967927409884
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.178641603688
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.195288 -5.314061
Total Electron Density at R=0: 0.240222
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 7.767 1.030
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
8 qs_ks_build_kohn_sham_matrix
7 rebuild_ks_matrix
6 qs_ks_update_qs_env
5 scf_env_do_scf_inner_loop
4 scf_env_do_scf
3 qs_energies
2 qs_forces
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp.out :
Total energy: : ref = -174.10093736583187 new = -146.85275843635844
relative error : 1.85547614e-01 > numerical tolerance = 9e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw/He2-all-md.inp.out :
Total energy: : ref = -5.02915069972336 new = -10.08033773202359
relative error : 5.01093035e-01 > numerical tolerance = 6e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw/Be_GAPW.inp.out
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2643 v4 @ 3.40GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 264035296 264035296 264035296 264035296
MEMORY| MemFree 249713992 249713992 249713992 249713992
MEMORY| Buffers 373804 373804 373804 373804
MEMORY| Cached 10150624 10150624 10150624 10150624
MEMORY| Slab 1738492 1738492 1738492 1738492
MEMORY| SReclaimable 1669796 1669796 1669796 1669796
MEMORY| MemLikelyFree 261908216 261908216 261908216 261908216
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2017) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 3
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 3.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
No outer SCF
Number of electrons: 4
Number of occupied orbitals: 2
Number of molecular orbitals: 2
Number of orbital functions: 3
Number of independent orbital functions: 3
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.00100000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 init_scf_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw/Na_atom.inp.out :
Total energy: : ref = -154.80563524480456 new = -161.55910601937930
relative error : 4.18018578e-02 > numerical tolerance = 5e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw/h2o_dist.inp.out :
Total energy: : ref = -17.105412108849169 new = -17.39306496695135
relative error : 1.65383651e-02 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw/H2S-gapw-gop.inp.out
4 0.214601E-02 -9.948592872807
5 0.135954E-03 -9.948594765267
6 0.373444E-05 -9.948594772966
7 0.609484E-06 -9.948594772972
Energy components [Hartree] Total Energy :: -9.948594772972
Band Energy :: -2.171498263045
Kinetic Energy :: 3.744437273116
Potential Energy :: -13.693032046088
Virial (-V/T) :: 3.656899834963
Core Energy :: -16.308054302406
XC Energy :: -2.043276450875
Coulomb Energy :: 8.402735980309
Total Pseudopotential Energy :: -20.111151346357
Local Pseudopotential Energy :: -22.269422877614
Nonlocal Pseudopotential Energy :: 2.158271531256
Confinement :: 0.586597708350
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.611866 -16.649711
1 1 4.000 -0.236942 -6.447513
Total Electron Density at R=0: 0.000001
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.440212E-02 -0.423560278169
2 0.324848E-03 -0.423571872600
3 0.252403E-04 -0.423572031952
4 0.635165E-08 -0.423572032834
Energy components [Hartree] Total Energy :: -0.423572032834
Band Energy :: -0.195288162832
Kinetic Energy :: 0.470310825034
Potential Energy :: -0.893882857867
Virial (-V/T) :: 1.900621483256
Core Energy :: -0.479752424482
XC Energy :: -0.247119673667
Coulomb Energy :: 0.303300065315
Total Pseudopotential Energy :: -0.967927409884
Local Pseudopotential Energy :: -0.967927409884
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.178641603688
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.195288 -5.314061
Total Electron Density at R=0: 0.240222
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 7.767 1.030
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
11 qs_ks_build_kohn_sham_matrix
10 rebuild_ks_matrix
9 qs_ks_update_qs_env
8 scf_env_do_scf_inner_loop
7 scf_env_do_scf
6 qs_energies
5 qs_forces
4 cp_eval_at
3 geoopt_bfgs
2 cp_geo_opt
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw/H2S-gapw-ot.inp.out
Potential Energy :: -13.693032046088
Virial (-V/T) :: 3.656899834963
Core Energy :: -16.308054302406
XC Energy :: -2.043276450875
Coulomb Energy :: 8.402735980309
Total Pseudopotential Energy :: -20.111151346357
Local Pseudopotential Energy :: -22.269422877614
Nonlocal Pseudopotential Energy :: 2.158271531256
Confinement :: 0.586597708350
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.611866 -16.649711
1 1 4.000 -0.236942 -6.447513
Total Electron Density at R=0: 0.000001
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.440212E-02 -0.423560278169
2 0.324848E-03 -0.423571872600
3 0.252403E-04 -0.423572031952
4 0.635165E-08 -0.423572032834
Energy components [Hartree] Total Energy :: -0.423572032834
Band Energy :: -0.195288162832
Kinetic Energy :: 0.470310825034
Potential Energy :: -0.893882857867
Virial (-V/T) :: 1.900621483256
Core Energy :: -0.479752424482
XC Energy :: -0.247119673667
Coulomb Energy :: 0.303300065315
Total Pseudopotential Energy :: -0.967927409884
Local Pseudopotential Energy :: -0.967927409884
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.178641603688
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.195288 -5.314061
Total Electron Density at R=0: 0.240222
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 7.767 1.030
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
8 qs_ks_build_kohn_sham_matrix
7 rebuild_ks_matrix
6 qs_ks_update_qs_env
5 init_scf_loop
4 scf_env_do_scf
3 qs_energies
2 qs_forces
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw/H2S-gapw-gop-ot.inp.out :
Total energy: : ref = -11.25777226642027 new = -24.37385351574337
relative error : 5.38120952e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw/HF_gapw_TPSS.inp.out :
Total energy: : ref = -100.48142999322224 new = -138.82127109642380
relative error : 2.76181314e-01 > numerical tolerance = 1e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-6/ch4-gapw-1.inp.out
2 H 2 1.000 0.031 0.969
3 H 2 1.000 -0.193 1.193
4 H 2 1.000 0.179 0.821
5 H 2 1.000 0.080 0.920
Total Charge 4.929
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -52.201915509236770
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 27.8672326332 15.2213811375
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 23.4810838362 13.4420749579
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.554223 -0.254727 0.130984 1.179409
state 2 -0.600342 -0.060344 0.255300 1.318249
state 3 0.365303 1.731017 -1.240871 1.602773
state 4 0.346496 -2.248128 -1.327300 6.880092
state 5 -0.337121 -0.274780 1.201177 12.500562
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -44.44383503645050
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 5 selected response functions out of 5 for spin 1
CURRENT| There is a total of 5 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1317431164953607E+03
CURRENT| current_operators: CheckSum L_y = 0.8498968262830059E+02
CURRENT| current_operators: CheckSum L_z = 0.1073279010070548E+03
CURRENT| current_operators: CheckSum P_x = 0.5373388364423819E+01
CURRENT| current_operators: CheckSum P_y = 0.5370532044107192E+01
CURRENT| current_operators: CheckSum P_z = 0.5375778173501831E+01
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0559559471 0.01
2 PCG F 0.18E+01 0.1870886581 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-6/ch4-gapw-2.inp.out
GAPW| local Eh = 1 center integrals: -14.42425579284971
Total energy: -52.20191550923677
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -52.201915509236770
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 27.8672326332 15.2213811375
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 23.4810838362 13.4420749579
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.554223 -0.254727 0.130984 1.179409
state 2 -0.600342 -0.060344 0.255300 1.318249
state 3 0.365303 1.731017 -1.240871 1.602773
state 4 0.346496 -2.248128 -1.327300 6.880092
state 5 -0.337121 -0.274780 1.201177 12.500562
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -44.44383503645050
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used COMMON
CURRENT| Common center 0.000000 0.000000 0.000000
CURRENT| Compute 5 selected response functions out of 5 for spin 1
CURRENT| There is a total of 1 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.9333586412357297E+01
CURRENT| current_operators: CheckSum L_y = 0.9364286500553263E+01
CURRENT| current_operators: CheckSum L_z = 0.9425205616442007E+01
CURRENT| current_operators: CheckSum P_x = 0.5373388364423819E+01
CURRENT| current_operators: CheckSum P_y = 0.5370532044107192E+01
CURRENT| current_operators: CheckSum P_z = 0.5375778173501831E+01
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0559559471 0.01
2 PCG F 0.18E+01 0.1870886581 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-6/ch4-gapw-3.inp.out
Total energy: -52.20191550923677
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -52.201915509236770
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 27.8672326332 15.2213811375
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 23.4810838362 13.4420749579
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.554223 -0.254727 0.130984 1.179409
state 2 -0.600342 -0.060344 0.255300 1.318249
state 3 0.365303 1.731017 -1.240871 1.602773
state 4 0.346496 -2.248128 -1.327300 6.880092
state 5 -0.337121 -0.274780 1.201177 12.500562
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -44.44383503645050
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
clustering 3 center(s) on atom 1
clustering 1 center(s) on atom 3
clustering 1 center(s) on atom 4
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used ATOM
CURRENT| Compute 5 selected response functions out of 5 for spin 1
CURRENT| There is a total of 3 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.8209309645932231E+02
CURRENT| current_operators: CheckSum L_y = 0.4657229868064015E+02
CURRENT| current_operators: CheckSum L_z = 0.6746093962962600E+02
CURRENT| current_operators: CheckSum P_x = 0.5373388364423819E+01
CURRENT| current_operators: CheckSum P_y = 0.5370532044107192E+01
CURRENT| current_operators: CheckSum P_z = 0.5375778173501831E+01
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0559559471 0.01
2 PCG F 0.18E+01 0.1870886581 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-6/ch4-gapw-4.inp.out
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -52.201915509236770
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 27.8672326332 15.2213811375
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 23.4810838362 13.4420749579
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.554223 -0.254727 0.130984 1.179409
state 2 -0.600342 -0.060344 0.255300 1.318249
state 3 0.365303 1.731017 -1.240871 1.602773
state 4 0.346496 -2.248128 -1.327300 6.880092
state 5 -0.337121 -0.274780 1.201177 12.500562
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -44.44383503645050
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
clustering 1 center(s) on box 23
clustering 1 center(s) on box 27
clustering 2 center(s) on box 38
clustering 1 center(s) on box 39
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used BOX
CURRENT| Nbr boxes in each direction 4 4 4
CURRENT| Compute 5 selected response functions out of 5 for spin 1
CURRENT| There is a total of 4 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1101157385248470E+03
CURRENT| current_operators: CheckSum L_y = 0.1104054012157605E+03
CURRENT| current_operators: CheckSum L_z = 0.1105374818350605E+03
CURRENT| current_operators: CheckSum P_x = 0.5373388364423819E+01
CURRENT| current_operators: CheckSum P_y = 0.5370532044107192E+01
CURRENT| current_operators: CheckSum P_z = 0.5375778173501831E+01
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0559559471 0.01
2 PCG F 0.18E+01 0.1870886581 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-6/ch4-gapw-5.inp.out
Total energy: -50.86756841264553
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -50.867568412645525
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 40.9647519447 17.4556083681
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
LOCALIZATION! loop did not converge within the maximum number of iterations.
Present Max. gradient = 0.351657303203355
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 20.0023500755 12.5586894236
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 -0.914273 0.001398 0.154337 2.661594
state 2 0.445880 -1.821699 -1.125247 2.702385
state 3 -3.014260 -0.040403 0.835531 6.466940
state 4 1.292484 0.140516 1.296816 3.655638
state 5 0.322352 2.331702 -1.313447 4.515793
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -49.70281065595843
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used ATOM
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Radius for building the gauge 0.755890E+01
CURRENT| Orbital center used COMMON
CURRENT| Common center 0.000000 0.000000 0.000000
CURRENT| Compute 5 selected response functions out of 5 for spin 1
CURRENT| There is a total of 1 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.8403521667906022E+01
CURRENT| current_operators: CheckSum L_y = 0.8529650132159629E+01
CURRENT| current_operators: CheckSum L_z = 0.8842991050700313E+01
CURRENT| current_operators: CheckSum P_x = 0.5208563707413070E+01
CURRENT| current_operators: CheckSum P_y = 0.5210802129013040E+01
CURRENT| current_operators: CheckSum P_z = 0.5201813003605941E+01
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0468469092 0.01
2 PCG F 0.11E+02 3.5178686412 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-6/no-gapw-1.inp.out
CRAZY| 4 413.473175387294 0.3047E+00 0.1044E-01 0.2000E+00
CRAZY| 5 413.472797235760 0.1240E+00 0.2449E-02 0.2000E+00
Crazy Wannier localization not converged after 5
iterations, switching to jacobi rotations
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 2 converged in 4 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 12.9262433485 10.4733873341
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 -0.756209 -0.029225 -2.169170 3.382407
state 2 0.972618 -0.824810 -1.369640 3.294756
state 3 -0.000949 0.003816 -1.175416 0.076827
state 4 -0.591066 0.179239 0.259995 2.761446
state 5 0.137834 1.202582 -1.020074 3.254498
state 6 -0.252807 -0.278629 2.093704 2.392940
state 7 0.711701 -0.400172 0.785691 2.558133
state 8 -0.009603 0.005057 1.025939 0.062494
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.938157 -0.855979 -1.448390 3.257342
state 2 -0.141416 0.978001 -1.569422 3.844367
state 3 -0.448978 -0.243911 -0.839883 1.462680
state 4 0.013048 0.011778 -1.176365 0.098509
state 5 -0.400233 -0.182469 1.395903 1.095060
state 6 0.565107 0.063031 0.640298 3.104211
state 7 -0.005429 0.005210 1.025973 0.064074
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 5
Total energy ground state: -168.27945752067271
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 8 selected response functions out of 8 for spin 1
CURRENT| There is a total of 8 (clustered) center(s) for spin 1
CURRENT| Compute 7 selected response functions out of 7 for spin 2
CURRENT| There is a total of 7 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.9198371381152057E+03
CURRENT| current_operators: CheckSum L_y = 0.9172735237642974E+03
CURRENT| current_operators: CheckSum L_z = 0.2984444533582473E+03
CURRENT| current_operators: CheckSum P_x = 0.1561382427428158E+02
CURRENT| current_operators: CheckSum P_y = 0.1561382427428158E+02
CURRENT| current_operators: CheckSum P_z = 0.1635178447930938E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.1257657719 0.02
2 PCG F 0.30E+00 0.0435514665 0.03
3 PCG F 0.95E+00 0.1679175099 0.03
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-6/no-gapw-2.inp.out
CRAZY| 5 413.472797235760 0.1240E+00 0.2449E-02 0.2000E+00
Crazy Wannier localization not converged after 5
iterations, switching to jacobi rotations
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 2 converged in 4 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 12.9262433485 10.4733873341
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 -0.756209 -0.029225 -2.169170 3.382407
state 2 0.972618 -0.824810 -1.369640 3.294756
state 3 -0.000949 0.003816 -1.175416 0.076827
state 4 -0.591066 0.179239 0.259995 2.761446
state 5 0.137834 1.202582 -1.020074 3.254498
state 6 -0.252807 -0.278629 2.093704 2.392940
state 7 0.711701 -0.400172 0.785691 2.558133
state 8 -0.009603 0.005057 1.025939 0.062494
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.938157 -0.855979 -1.448390 3.257342
state 2 -0.141416 0.978001 -1.569422 3.844367
state 3 -0.448978 -0.243911 -0.839883 1.462680
state 4 0.013048 0.011778 -1.176365 0.098509
state 5 -0.400233 -0.182469 1.395903 1.095060
state 6 0.565107 0.063031 0.640298 3.104211
state 7 -0.005429 0.005210 1.025973 0.064074
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 5
Total energy ground state: -168.27945752067271
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used COMMON
CURRENT| Common center 0.000000 0.000000 0.000000
CURRENT| Compute 8 selected response functions out of 8 for spin 1
CURRENT| There is a total of 1 (clustered) center(s) for spin 1
CURRENT| Compute 7 selected response functions out of 7 for spin 2
CURRENT| There is a total of 1 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.5705441568155494E+02
CURRENT| current_operators: CheckSum L_y = 0.5705441568155493E+02
CURRENT| current_operators: CheckSum L_z = 0.2206298411878768E+02
CURRENT| current_operators: CheckSum P_x = 0.1561382427428158E+02
CURRENT| current_operators: CheckSum P_y = 0.1561382427428158E+02
CURRENT| current_operators: CheckSum P_z = 0.1635178447930938E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.1257657719 0.02
2 PCG F 0.30E+00 0.0435514665 0.03
3 PCG F 0.95E+00 0.1679175099 0.03
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-6/no-gapw-3.inp.out
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 2 converged in 4 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 12.9262433485 10.4733873341
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 -0.756209 -0.029225 -2.169170 3.382407
state 2 0.972618 -0.824810 -1.369640 3.294756
state 3 -0.000949 0.003816 -1.175416 0.076827
state 4 -0.591066 0.179239 0.259995 2.761446
state 5 0.137834 1.202582 -1.020074 3.254498
state 6 -0.252807 -0.278629 2.093704 2.392940
state 7 0.711701 -0.400172 0.785691 2.558133
state 8 -0.009603 0.005057 1.025939 0.062494
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.938157 -0.855979 -1.448390 3.257342
state 2 -0.141416 0.978001 -1.569422 3.844367
state 3 -0.448978 -0.243911 -0.839883 1.462680
state 4 0.013048 0.011778 -1.176365 0.098509
state 5 -0.400233 -0.182469 1.395903 1.095060
state 6 0.565107 0.063031 0.640298 3.104211
state 7 -0.005429 0.005210 1.025973 0.064074
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 5
Total energy ground state: -168.27945752067271
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
clustering 4 center(s) on atom 1
clustering 4 center(s) on atom 2
clustering 3 center(s) on atom 1
clustering 4 center(s) on atom 2
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used ATOM
CURRENT| Compute 8 selected response functions out of 8 for spin 1
CURRENT| There is a total of 2 (clustered) center(s) for spin 1
CURRENT| Compute 7 selected response functions out of 7 for spin 2
CURRENT| There is a total of 2 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1933508848109174E+03
CURRENT| current_operators: CheckSum L_y = 0.1933508848109174E+03
CURRENT| current_operators: CheckSum L_z = 0.4412596823757536E+02
CURRENT| current_operators: CheckSum P_x = 0.1561382427428158E+02
CURRENT| current_operators: CheckSum P_y = 0.1561382427428158E+02
CURRENT| current_operators: CheckSum P_z = 0.1635178447930938E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.1257657719 0.02
2 PCG F 0.30E+00 0.0435514665 0.03
3 PCG F 0.95E+00 0.1679175099 0.03
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-6/no-gapw-4.inp.out
state 3 -0.000949 0.003816 -1.175416 0.076827
state 4 -0.591066 0.179239 0.259995 2.761446
state 5 0.137834 1.202582 -1.020074 3.254498
state 6 -0.252807 -0.278629 2.093704 2.392940
state 7 0.711701 -0.400172 0.785691 2.558133
state 8 -0.009603 0.005057 1.025939 0.062494
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.938157 -0.855979 -1.448390 3.257342
state 2 -0.141416 0.978001 -1.569422 3.844367
state 3 -0.448978 -0.243911 -0.839883 1.462680
state 4 0.013048 0.011778 -1.176365 0.098509
state 5 -0.400233 -0.182469 1.395903 1.095060
state 6 0.565107 0.063031 0.640298 3.104211
state 7 -0.005429 0.005210 1.025973 0.064074
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 5
Total energy ground state: -168.27945752067271
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
clustering 1 center(s) on box 22
clustering 1 center(s) on box 23
clustering 1 center(s) on box 26
clustering 1 center(s) on box 27
clustering 1 center(s) on box 38
clustering 1 center(s) on box 39
clustering 2 center(s) on box 42
clustering 1 center(s) on box 22
clustering 1 center(s) on box 23
clustering 1 center(s) on box 26
clustering 1 center(s) on box 27
clustering 1 center(s) on box 38
clustering 1 center(s) on box 42
clustering 1 center(s) on box 43
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used BOX
CURRENT| Nbr boxes in each direction 4 4 4
CURRENT| Compute 8 selected response functions out of 8 for spin 1
CURRENT| There is a total of 7 (clustered) center(s) for spin 1
CURRENT| Compute 7 selected response functions out of 7 for spin 2
CURRENT| There is a total of 7 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1067091405980048E+04
CURRENT| current_operators: CheckSum L_y = 0.1067091405980048E+04
CURRENT| current_operators: CheckSum L_z = 0.7861550109377749E+03
CURRENT| current_operators: CheckSum P_x = 0.1561382427428158E+02
CURRENT| current_operators: CheckSum P_y = 0.1561382427428158E+02
CURRENT| current_operators: CheckSum P_z = 0.1635178447930938E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.1257657719 0.02
2 PCG F 0.30E+00 0.0435514665 0.03
3 PCG F 0.95E+00 0.1679175099 0.03
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-6/no-gapw-5.inp.out
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 11.7076594565 8.9810928083
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
LOCALIZATION! loop did not converge within the maximum number of iterations.
Present Max. gradient = 4.729379604241635E-004
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 8.9426798613 7.3284633368
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.138884 -0.649725 0.915461 2.172585
state 2 0.081670 -0.974686 -1.148808 2.631329
state 3 0.246598 0.438670 -0.688695 1.416659
state 4 -0.461403 -0.010387 1.034957 0.591617
state 5 -0.452083 0.048414 -1.265926 0.655881
state 6 0.314526 0.321577 0.867246 0.712835
state 7 0.183961 0.015099 -1.311458 1.642902
state 8 0.001870 -0.000364 1.029900 0.061951
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.119573 -0.675726 0.878244 2.193555
state 2 -0.008454 -0.993985 -1.191958 2.662928
state 3 -0.403642 0.055929 0.946747 0.758351
state 4 0.492614 0.262155 -0.971997 1.188470
state 5 -0.358282 0.165738 -0.928428 0.934195
state 6 0.207317 0.205990 0.706684 1.080003
state 7 0.015062 0.001397 1.027848 0.125177
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 5
Total energy ground state: -103.28949237507273
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used ATOM
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Radius for building the gauge 0.755890E+01
CURRENT| Orbital center used COMMON
CURRENT| Common center 0.000000 0.000000 0.000000
CURRENT| Compute 8 selected response functions out of 8 for spin 1
CURRENT| There is a total of 1 (clustered) center(s) for spin 1
CURRENT| Compute 7 selected response functions out of 7 for spin 2
CURRENT| There is a total of 1 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.5688187575128224E+02
CURRENT| current_operators: CheckSum L_y = 0.5688187575128224E+02
CURRENT| current_operators: CheckSum L_z = 0.2205016431378804E+02
CURRENT| current_operators: CheckSum P_x = 0.1558656661790385E+02
CURRENT| current_operators: CheckSum P_y = 0.1558656661790385E+02
CURRENT| current_operators: CheckSum P_z = 0.1644639063692218E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0342729138 0.02
2 PCG F 0.17E+01 0.1328758303 0.03
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-6/ch4-gapw-1-distributed.inp.out
GAPW| Exc from hard and soft atomic rho1: -0.39024506151541
GAPW| local Eh = 1 center integrals: -14.42425579275401
Total energy: -52.20191500112776
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -52.201915001127759
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 27.8672494316 15.2214002769
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 23.4810407978 13.4420896119
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.554223 -0.254727 0.130984 1.179408
state 2 -0.600342 -0.060344 0.255300 1.318248
state 3 0.365303 1.731018 -1.240871 1.602774
state 4 0.346494 -2.248121 -1.327298 6.880123
state 5 -0.337108 -0.274782 1.201163 12.500488
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -44.44384718082879
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 5 selected response functions out of 5 for spin 1
CURRENT| There is a total of 5 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1317426608463977E+03
CURRENT| current_operators: CheckSum L_y = 0.8498935464613575E+02
CURRENT| current_operators: CheckSum L_z = 0.1073276440313604E+03
CURRENT| current_operators: CheckSum P_x = 0.5373388364423819E+01
CURRENT| current_operators: CheckSum P_y = 0.5370532044107192E+01
CURRENT| current_operators: CheckSum P_z = 0.5375778173501831E+01
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0559849964 0.01
2 PCG F 0.18E+01 0.1866914151 0.02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-6/ch4-gapw-1-replicated.inp.out
GAPW| Exc from hard and soft atomic rho1: -0.39024506147203
GAPW| local Eh = 1 center integrals: -14.42425579284971
Total energy: -52.20191550923677
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -52.201915509236770
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 27.8672326332 15.2213811375
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 23.4810838362 13.4420749579
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.554223 -0.254727 0.130984 1.179409
state 2 -0.600342 -0.060344 0.255300 1.318249
state 3 0.365303 1.731017 -1.240871 1.602773
state 4 0.346496 -2.248128 -1.327300 6.880092
state 5 -0.337121 -0.274780 1.201177 12.500562
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -44.44383503645050
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 5 selected response functions out of 5 for spin 1
CURRENT| There is a total of 5 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1317431164953607E+03
CURRENT| current_operators: CheckSum L_y = 0.8498968262830059E+02
CURRENT| current_operators: CheckSum L_z = 0.1073279010070548E+03
CURRENT| current_operators: CheckSum P_x = 0.5373388364423819E+01
CURRENT| current_operators: CheckSum P_y = 0.5370532044107192E+01
CURRENT| current_operators: CheckSum P_z = 0.5375778173501831E+01
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0559559471 0.01
2 PCG F 0.18E+01 0.1870886581 0.02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-6/no-gapw-1-distributed.inp.out
Crazy Wannier localization not converged after 5
iterations, switching to jacobi rotations
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
LOCALIZATION! loop did not converge within the maximum number of iterations.
Present Max. gradient = 8.878677634373629E-002
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 16.6386690805 12.5741898655
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 -0.686015 -1.020149 -0.950958 3.535766
state 2 0.774969 -0.186607 -2.194011 3.298758
state 3 -0.588026 1.118797 -1.232413 3.366588
state 4 0.005770 0.001942 -1.180182 0.080017
state 5 0.188368 -0.361250 1.954805 2.371628
state 6 0.738470 -0.159228 0.368562 3.230936
state 7 -0.288620 0.361379 0.887989 0.707367
state 8 -0.002110 -0.003650 1.029996 0.064290
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 -0.162341 -1.206576 -0.757327 3.594355
state 2 0.072128 0.110016 -2.431050 4.888825
state 3 -0.516781 0.967240 -0.668574 3.873690
state 4 0.005182 0.001086 -1.180800 0.081825
state 5 0.769450 -0.054757 0.596891 3.135492
state 6 -0.473065 0.246789 1.065191 0.997822
state 7 -0.002144 0.000769 1.028220 0.066660
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 5
Total energy ground state: -166.78653671161206
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 8 selected response functions out of 8 for spin 1
CURRENT| There is a total of 8 (clustered) center(s) for spin 1
CURRENT| Compute 7 selected response functions out of 7 for spin 2
CURRENT| There is a total of 7 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.9380499094206928E+03
CURRENT| current_operators: CheckSum L_y = 0.9047723969833263E+03
CURRENT| current_operators: CheckSum L_z = 0.2993360174999337E+03
CURRENT| current_operators: CheckSum P_x = 0.1561382427428158E+02
CURRENT| current_operators: CheckSum P_y = 0.1561382427428158E+02
CURRENT| current_operators: CheckSum P_z = 0.1635178447930938E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0956812282 0.02
2 PCG F 0.39E+00 0.0225112264 0.03
3 PCG F 0.55E+00 0.0137023791 0.03
4 PCG F 0.14E+01 0.0722942069 0.04
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-6/no-gapw-1-replicated.inp.out
LOCALIZATION! loop did not converge within the maximum number of iterations.
Present Max. gradient = 1.313993306040368E-002
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 13.2900048319 10.7907362436
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.103519 0.035942 -2.314039 5.062170
state 2 -0.996096 0.808787 -1.139022 3.134837
state 3 0.232605 -1.216986 -1.071910 3.456274
state 4 0.005739 0.001507 -1.179140 0.078598
state 5 -0.097930 -0.609231 1.135334 1.281555
state 6 0.669345 0.265527 0.663200 3.309991
state 7 -0.422177 0.370007 1.032047 1.097799
state 8 -0.002430 0.004233 1.027968 0.067964
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.157161 -1.221304 -1.002024 3.510226
state 2 -0.872821 0.901135 -1.462354 3.043021
state 3 0.005325 0.001731 -1.178998 0.078310
state 4 0.006723 -0.634557 1.050686 1.323780
state 5 0.508265 0.353509 0.627595 3.560744
state 6 -0.491690 0.273769 0.920796 1.700281
state 7 -0.004957 0.004322 1.027024 0.073643
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 5
Total energy ground state: -163.22744220108959
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 8 selected response functions out of 8 for spin 1
CURRENT| There is a total of 8 (clustered) center(s) for spin 1
CURRENT| Compute 7 selected response functions out of 7 for spin 2
CURRENT| There is a total of 7 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.8720206024906224E+03
CURRENT| current_operators: CheckSum L_y = 0.8253963098111875E+03
CURRENT| current_operators: CheckSum L_z = 0.3045797439880000E+03
CURRENT| current_operators: CheckSum P_x = 0.1561382427428158E+02
CURRENT| current_operators: CheckSum P_y = 0.1561382427428158E+02
CURRENT| current_operators: CheckSum P_z = 0.1635178447930938E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0866244234 0.02
2 PCG F 0.36E+00 0.0265166463 0.03
3 PCG F 0.61E+00 0.0152506377 0.03
4 PCG F 0.50E+00 0.0073694433 0.04
5 PCG F 0.48E+01 0.1985683107 0.04
The linear solver didnt converge! Maximum number of iterations reached.
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-6/w2_qmmm-1.inp.out :
CheckSum Shifts = : ref = 229.358 new = 0.426399E+03
relative error : 4.62104742e-01 > numerical tolerance = 8e-03
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-6/w2_qmmm-2.inp.out :
CheckSum Shifts = : ref = 230.05799999999999 new = 0.426398E+03
relative error : 4.60461822e-01 > numerical tolerance = 2e-03
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-6/w2_qmmm-3.inp.out :
CheckSum Shifts = : ref = 230.13999999999999 new = 0.427368E+03
relative error : 4.61494543e-01 > numerical tolerance = 4e-03
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-6/h2-gapw-1.inp.out :
CheckSum Shifts = : ref = 0.236339E+02 new = 0.327546E+02
relative error : 2.78455545e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-6/ch3m-gapw-1.inp.out
Total energy: -41.03021104610918
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -41.030211046109180
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 12.5183043879 8.8186396226
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
LOCALIZATION! loop did not converge within the maximum number of iterations.
Present Max. gradient = 24.8914173934385
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 11.5059730664 8.2482354781
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 -0.037730 -0.459758 -0.260463 1.016141
state 2 0.399449 -1.700447 -1.143222 0.914021
state 3 -0.143547 1.777394 0.415704 4.770714
state 4 -0.651287 0.129229 0.083966 1.829693
state 5 0.750937 -0.296888 0.163060 2.975404
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 5
Total energy ground state: -32.54715826583519
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used ATOM
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Radius for building the gauge 0.755890E+01
CURRENT| Orbital center used COMMON
CURRENT| Common center 0.000000 0.000000 0.000000
CURRENT| Compute 5 selected response functions out of 5 for spin 1
CURRENT| There is a total of 1 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.8265807541670757E+01
CURRENT| current_operators: CheckSum L_y = 0.7050911317914311E+01
CURRENT| current_operators: CheckSum L_z = 0.7367967762561586E+01
CURRENT| current_operators: CheckSum P_x = 0.4769283222942031E+01
CURRENT| current_operators: CheckSum P_y = 0.5000063184397635E+01
CURRENT| current_operators: CheckSum P_z = 0.4966582283933811E+01
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0299799837 0.01
2 PCG F 0.20E+01 0.1253318843 0.02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-6/ch3p-gapw-1.inp.out
Total energy: -40.23076453021440
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -40.230764530214401
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 8.2257383476 5.9547950786
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
LOCALIZATION! loop did not converge within the maximum number of iterations.
Present Max. gradient = 28.9042568842511
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 5.1781426977 4.1612410349
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.162496 -0.763940 0.318038 2.863030
state 2 0.048592 0.204027 0.483895 1.065650
state 3 0.343448 -1.590100 -1.098947 1.011927
state 4 -0.013678 -0.036112 -0.056528 0.237536
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 5
Total energy ground state: -44.61675688051579
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used ATOM
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Radius for building the gauge 0.755890E+01
CURRENT| Orbital center used COMMON
CURRENT| Common center 0.000000 0.000000 0.000000
CURRENT| Compute 4 selected response functions out of 4 for spin 1
CURRENT| There is a total of 1 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.8265807541670757E+01
CURRENT| current_operators: CheckSum L_y = 0.7050911317914311E+01
CURRENT| current_operators: CheckSum L_z = 0.7367967762561586E+01
CURRENT| current_operators: CheckSum P_x = 0.4769283222942031E+01
CURRENT| current_operators: CheckSum P_y = 0.5000063184397635E+01
CURRENT| current_operators: CheckSum P_z = 0.4966582283933811E+01
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.2088644839 0.01
2 PCG F 0.11E+01 1.8479177376 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2O.inp.out :
Total energy: : ref = -17.13993164015302 new = -43.21812945675916
relative error : 6.03408758e-01 > numerical tolerance = 4.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2O-print.inp.out :
Total energy: : ref = -17.13993164015302 new = -43.21812945675929
relative error : 6.03408758e-01 > numerical tolerance = 4.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2O-OT-1.inp.out :
Total energy: : ref = -17.13993288492818 new = -43.23450019758124
relative error : 6.03558898e-01 > numerical tolerance = 4e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2O-OT-2.inp.out :
Total energy: : ref = -17.13993271168255 new = -43.21809010290787
relative error : 6.03408372e-01 > numerical tolerance = 7e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2O-OT-3.inp.out :
Total energy: : ref = -17.140105652826129 new = -43.34364600722396
relative error : 6.04553211e-01 > numerical tolerance = 7e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2O-OT-4.inp.out :
Total energy: : ref = -17.13983663781175 new = -43.20261624215420
relative error : 6.03268549e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2O-OT-5.inp.out :
Total energy: : ref = -17.14028119979584 new = -43.34267916206876
relative error : 6.04540339e-01 > numerical tolerance = 5e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2-1.inp.out :
Total energy: : ref = -0.81434928939885998 new = -2.29622446194199
relative error : 6.45352925e-01 > numerical tolerance = 4e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2-2.inp.out :
Total energy: : ref = -0.80551808334119002 new = -2.88046969272065
relative error : 7.20351828e-01 > numerical tolerance = 8e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2-3.inp.out :
Total energy: : ref = -0.81893458480536996 new = -2.25007636140906
relative error : 6.36041426e-01 > numerical tolerance = 6e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/Ar-14.inp.out :
Total energy: : ref = -20.95260104206562 new = -42.53197640088613
relative error : 5.07368272e-01 > numerical tolerance = 4e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/Ar-15.inp.out :
Total energy: : ref = -20.949153287444471 new = -43.68546232674552
relative error : 5.20454811e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/Ar-16.inp.out :
Total energy: : ref = -20.95260104206562 new = -42.53197640088613
relative error : 5.07368272e-01 > numerical tolerance = 4e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/Ar-17.inp.out :
Total energy: : ref = -20.94915310647679 new = -43.69265081271564
relative error : 5.20533712e-01 > numerical tolerance = 4e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/Ar-18.inp.out :
Total energy: : ref = -20.95260104206562 new = -42.53197640088613
relative error : 5.07368272e-01 > numerical tolerance = 4e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/Ar-19.inp.out :
Total energy: : ref = -20.949153294889189 new = -43.69196311102426
relative error : 5.20526161e-01 > numerical tolerance = 4e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/Ar-20.inp.out :
Total energy: : ref = -20.95260104206562 new = -42.53197640088613
relative error : 5.07368272e-01 > numerical tolerance = 4e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/Ar-21.inp.out :
Total energy: : ref = -20.949153295811559 new = -43.68672863597261
relative error : 5.20468711e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2O-7.inp.out :
Total energy: : ref = -16.611319626093149 new = -45.66806195021070
relative error : 6.36259589e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2O-8.inp.out :
Total energy: : ref = -16.810982640293279 new = -63.00463518647295
relative error : 7.33178637e-01 > numerical tolerance = 2e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2O-9.inp.out :
Total energy: : ref = -16.811010284996321 new = -63.10553877866278
relative error : 7.33604837e-01 > numerical tolerance = 3e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2O-10.inp.out :
Total energy: : ref = -16.811011547670141 new = -63.55074701631637
relative error : 7.35471063e-01 > numerical tolerance = 2e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2O-OT-ASPC-1.inp.out :
Total energy: : ref = -17.139932947723182 new = -43.21822011524980
relative error : 6.03409560e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2O-OT-ASPC-2.inp.out :
Total energy: : ref = -17.139941910069489 new = -43.21933325894579
relative error : 6.03419567e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2O-OT-ASPC-3.inp.out :
Total energy: : ref = -17.139941991883049 new = -43.21813998640636
relative error : 6.03408615e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2O-OT-ASPC-4.inp.out :
Total energy: : ref = -17.13994198373085 new = -43.22107962999019
relative error : 6.03435589e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2O-OT-ASPC-5.inp.out :
Total energy: : ref = -17.13993068757226 new = -43.21816412791730
relative error : 6.03409098e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2O-OT-ASPC-6.inp.out :
Total energy: : ref = -17.13941008471566 new = -42.93179647709177
relative error : 6.00775847e-01 > numerical tolerance = 5e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2O-bs_input.inp.out :
Total energy: : ref = -17.13993294311388 new = -43.21811314354481
relative error : 6.03408578e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2O-broyden-1.inp.out :
Total energy: : ref = -17.16150835997220 new = -2.85609863196802
relative error : 5.00872399e+00 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2O-broyden-2.inp.out :
Total energy: : ref = -17.160495479573299 new = -0.55010673600073
relative error : 3.01948470e+01 > numerical tolerance = 2e-05
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2O-inverse_up.inp.out :
Total energy: : ref = -17.14017488354676 new = -43.31153878692816
relative error : 6.04258464e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-1/H2O-magnetic.inp.out :
Total= : ref = 0.65963137 new = 15.06570810
relative error : 9.56216371e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp.out :
Total energy: : ref = -2.95332848940723 new = -5.90182196629378
relative error : 4.99590380e-01 > numerical tolerance = 2e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp.out :
Charge transfer energy : ref = 0.318940758387 new = 98117.733516840468
relative error : 9.99996749e-01 > numerical tolerance = 5e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp.out
CELL_REF| Volume [angstrom^3]: 3375.000
CELL_REF| Vector a [angstrom 15.000 0.000 0.000 |a| = 15.000
CELL_REF| Vector b [angstrom 0.000 15.000 0.000 |b| = 15.000
CELL_REF| Vector c [angstrom 0.000 0.000 15.000 |c| = 15.000
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
MOLECULE KIND INFORMATION
1. Molecule kind: MOL1 Number of atoms: 3
Atom Atomic kind name
1 OW
2 HW
3 HW
The name was automatically generated: T
Number of molecules: 1
Molecule list: 1
Number of bonds: 2
Number of bends: 1
Number of Urey-Bradley: 1
2. Molecule kind: MOL2 Atomic kind name: He
Automatic name: T Number of molecules: 1
3. Molecule kind: MOL3 Atomic kind name: H
Automatic name: T Number of molecules: 1
MOLECULE KIND SET INFORMATION Total Number of bonds: 2
Total Number of bends: 1
Total Number of Urey-Bradley: 1
Total Number of torsions: 0
Total Number of improper: 0
Total Number of opbends: 0
MIXED_CDFT| Activating mixed CDFT calculation
MIXED_CDFT| Number of CDFT states: 2
MIXED_CDFT| CDFT states calculation mode: serial
MIXED_CDFT| Becke constraint is built before the SCF procedure of the first
CDFT state and subsequently copied to other states
MIXED_CDFT| Calculating electronic coupling between states: T
MIXED_CDFT| Calculating electronic coupling reliability metric: F
MIXED_CDFT| Configuration interaction (CDFT-CI) was requested: F
MIXED_CDFT| Dynamic load balancing enabled: F
MIXED_CDFT| Matrix inversions calculated with LU decomposition.
Translating the system in order to center the QM fragment in the QM box.
MODULE QM/MM first QM, then MM (0 charges): ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 He 2 4.000000 4.000000 3.600000 2.00 4.0026
2 2 H 1 4.000000 4.000000 4.400000 1.00 1.0079
MODULE FIST: ATOMIC COORDINATES IN ANGSTROM
Atom Kind ATM_TYP X Y Z q(eff) Mass
1 1 OW -3.500000 -3.500000 -3.500000 0.00 15.9990
2 2 HW -3.500000 -2.550000 -3.500000 0.00 1.0080
3 2 HW -2.550000 -3.500000 -3.500000 0.00 1.0080
4 3 _QM_ 4.000000 4.000000 3.600000 0.00 4.0030
5 4 _QM_ 4.000000 4.000000 4.400000 0.00 1.0080
Translating the system in order to center the QM fragment in the QM box.
MODULE QM/MM first QM, then MM (0 charges): ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 He 2 4.000000 4.000000 3.600000 2.00 4.0026
2 2 H 1 4.000000 4.000000 4.400000 1.00 1.0079
MODULE FIST: ATOMIC COORDINATES IN ANGSTROM
Atom Kind ATM_TYP X Y Z q(eff) Mass
1 1 OW -3.500000 -3.500000 -3.500000 0.00 15.9990
2 2 HW -3.500000 -2.550000 -3.500000 0.00 1.0080
3 2 HW -2.550000 -3.500000 -3.500000 0.00 1.0080
4 3 _QM_ 4.000000 4.000000 3.600000 0.00 4.0030
5 4 _QM_ 4.000000 4.000000 4.400000 0.00 1.0080
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp.out :
ENERGY| Total FORCE_EVAL : ref = -2.564762048904492 new = -5.826921190445300
relative error : 5.59842674e-01 > numerical tolerance = 1e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp.out
MD| File type Print frequency[steps] File names
MD| Coordinates 1 HeH-water-mixed-cdft-4-pos-1.xyz
MD| Velocities 1 HeH-water-mixed-cdft-4-vel-1.xyz
MD| Energies 1 HeH-water-mixed-cdft-4-1.ener
MD| Dump 20 HeH-water-mixed-cdft-4-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.989013593E+04 0.418467001E+07 0.418662380E+07
ROT| X 0.582239827 -0.707106781 -0.401244045
ROT| Y 0.582239827 0.707106781 -0.401244045
ROT| Z 0.567444771 0.000000000 0.823411460
ROT| Numer of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 5
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 12
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
THERMOSTAT| Thermostat Info for PARTICLES
THERMOSTAT| Type of thermostat Canonical Sampling/Velocity Rescaling
THERMOSTAT| CSVR time constant [ fs] 1000.00
THERMOSTAT| Initial Kinetic Energy 0.000000
THERMOSTAT| End of Thermostat Info for PARTICLES
************************** Velocities initialization **************************
Initial Temperature 300.00 K
COM velocity: -0.000000000000 0.000000000000 -0.000000000000
*******************************************************************************
MIXED_CDFT| Activating mixed CDFT calculation
MIXED_CDFT| Number of CDFT states: 2
MIXED_CDFT| CDFT states calculation mode: serial
MIXED_CDFT| Becke constraint is built before the SCF procedure of the first
CDFT state and subsequently copied to other states
MIXED_CDFT| Calculating electronic coupling between states: T
MIXED_CDFT| Calculating electronic coupling reliability metric: F
MIXED_CDFT| Configuration interaction (CDFT-CI) was requested: F
MIXED_CDFT| Dynamic load balancing enabled: F
MIXED_CDFT| Matrix inversions calculated with LU decomposition.
Translating the system in order to center the QM fragment in the QM box.
MODULE QM/MM first QM, then MM (0 charges): ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 He 2 4.000000 4.000000 3.600000 2.00 4.0026
2 2 H 1 4.000000 4.000000 4.400000 1.00 1.0079
MODULE FIST: ATOMIC COORDINATES IN ANGSTROM
Atom Kind ATM_TYP X Y Z q(eff) Mass
1 1 OW -3.500000 -3.500000 -3.500000 0.00 15.9990
2 2 HW -3.500000 -2.550000 -3.500000 0.00 1.0080
3 2 HW -2.550000 -3.500000 -3.500000 0.00 1.0080
4 3 _QM_ 4.000000 4.000000 3.600000 0.00 4.0030
5 4 _QM_ 4.000000 4.000000 4.400000 0.00 1.0080
Translating the system in order to center the QM fragment in the QM box.
MODULE QM/MM first QM, then MM (0 charges): ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 He 2 4.000000 4.000000 3.600000 2.00 4.0026
2 2 H 1 4.000000 4.000000 4.400000 1.00 1.0079
MODULE FIST: ATOMIC COORDINATES IN ANGSTROM
Atom Kind ATM_TYP X Y Z q(eff) Mass
1 1 OW -3.500000 -3.500000 -3.500000 0.00 15.9990
2 2 HW -3.500000 -2.550000 -3.500000 0.00 1.0080
3 2 HW -2.550000 -3.500000 -3.500000 0.00 1.0080
4 3 _QM_ 4.000000 4.000000 3.600000 0.00 4.0030
5 4 _QM_ 4.000000 4.000000 4.400000 0.00 1.0080
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-1/CO_xastphh_r.inp.out :
Total energy: : ref = -90.51322995242667 new = -144.81970582379009
relative error : 3.74993690e-01 > numerical tolerance = 5e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-1/CO_xastpfh.inp.out :
Total energy: : ref = -79.09997117400218 new = -138.87192236210186
relative error : 4.30410627e-01 > numerical tolerance = 6e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-1/c8_pmix_gapw_all.inp.out :
Total energy: : ref = -302.63376760933824 new = -327.41575140521826
relative error : 7.56896505e-02 > numerical tolerance = 4e-04
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-1/c8_pmix_gapw_all_xashh.inp.out :
Total energy: : ref = -297.77088288250752 new = -324.58258528599413
relative error : 8.26036381e-02 > numerical tolerance = 1e-04
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-1/c8_broy_gapw_all.inp.out :
Total energy: : ref = -303.76230276440373 new = -378.32272964830941
relative error : 1.97081542e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-1/c8_broy_gapw_all_xashh.inp.out :
Total energy: : ref = -297.71907328578311 new = -326.15120980347410
relative error : 8.71747081e-02 > numerical tolerance = 2e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-1/CO_xastpfh_gsot.inp.out :
Total energy: : ref = -79.09997113686542 new = -138.87253203222656
relative error : 4.30413128e-01 > numerical tolerance = 8e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-1-1/Ar_periodic.inp.out :
Total energy: : ref = -21.074667254237461 new = -46.91206812860918
relative error : 5.50762350e-01 > numerical tolerance = 2e-9
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-1-1/Ar_mixed_periodic_aa_planar.inp.out :
Total energy: : ref = -21.074667262658934 new = -47.02416062885180
relative error : 5.51833207e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-1-1/Ar_mixed_cuboidal.inp.out :
Total energy: : ref = -21.074470225560631 new = -46.88228832403635
relative error : 5.50481195e-01 > numerical tolerance = 4e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-1-1/Ar_mixed_cylindrical.inp.out :
Total energy: : ref = -21.074471695486011 new = -47.00874738937979
relative error : 5.51690422e-01 > numerical tolerance = 5e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-1-1/Ar_neumann_x_periodic_yz.inp.out :
Total energy: : ref = -21.074686294717196 new = -23.59975694841526
relative error : 1.06995621e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-1-1/Ar_neumann_z_periodic_xy.inp.out :
Total energy: : ref = -21.074686294717189 new = -23.59970139130294
relative error : 1.06993519e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-1-1/Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp.out :
Total energy: : ref = -21.074388295545386 new = -32.87275083279147
relative error : 3.58910108e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-4/H2_dist_0.7_pao.inp.out :
ENERGY| Total FORCE_EVAL : ref = -1.162990066005036 new = -1.156153151876355
relative error : 5.91350213e-03 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-4/H2_dist_0.9_pao.inp.out :
ENERGY| Total FORCE_EVAL : ref = -1.153696829898623 new = -1.131231387168785
relative error : 1.98592817e-02 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-4/H2_dist_1.2_pao.inp.out :
ENERGY| Total FORCE_EVAL : ref = -1.105593015894113 new = -1.076053779137393
relative error : 2.74514502e-02 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-4/H2_dist_0.9_GP.inp.out :
ENERGY| Total FORCE_EVAL : ref = -1.153696829898623 new = -1.134968630458959
relative error : 1.65010723e-02 > numerical tolerance = 1e-4
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-4/H2_dist_0.9_NN.inp.out :
ENERGY| Total FORCE_EVAL : ref = -1.153696829898623 new = -1.135030213232517
relative error : 1.64459205e-02 > numerical tolerance = 1e-4
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-4/H2_dist_0.9_LAZY.inp.out :
ENERGY| Total FORCE_EVAL : ref = -1.153696829898623 new = -1.134632702692150
relative error : 1.68020251e-02 > numerical tolerance = 5e-4
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-4/H2_GP_pot_checkforces.inp.out
Est. extremal eigenvalues -0.17859 0.30622 converged: T
TRS4 it 1 1.00000000 0.555E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.555E-16
Chemical potential (mu): 0.06382
SCF 21 -1.130697149 -0.002663725 0.016375
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 22
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.17920 0.30620 converged: T
TRS4 it 1 1.00000000 0.111E-15 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.111E-15
Chemical potential (mu): 0.06350
SCF 22 -1.128033552 0.002663597 0.013766
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 23
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.17859 0.30622 converged: T
TRS4 it 1 1.00000000 0.111E-15 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.111E-15
Chemical potential (mu): 0.06382
SCF 23 -1.130696854 -0.002663302 0.013789
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 24
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.17920 0.30620 converged: T
TRS4 it 1 1.00000000 0.000E+00 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.000E+00
Chemical potential (mu): 0.06350
SCF 24 -1.128033505 0.002663349 0.013696
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 25
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.17859 0.30622 converged: T
TRS4 it 1 1.00000000 0.555E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.555E-16
Chemical potential (mu): 0.06382
SCF 25 -1.130696596 -0.002663091 0.013804
SCF not converged!
PAO| Storing density matrix for ASPC guess in slot: 1
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 H 1 0.999021 0.000979
2 H 1 1.000977 -0.000977
# Total charge 1.999998 0.000002
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 H 1 1.000 0.643 0.357
2 H 1 1.000 0.649 0.351
Total Charge 0.708
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1.130696595633203
DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical)
DEBUG| 1 -1.13071343 -1.13069660 0.00841963 0.00244955
DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%]
DEBUG| 1 x -0.08677613 -0.09907704 -0.01230091 -12.42
DEBUG| 1 y -0.00401028 -0.00318925 0.00082103 25.74
DEBUG| 1 z 0.00841963 0.00244955 -0.00597008 243.72
*******************************************************************************
* ___ *
* / \ *
* [ABORT] A mismatch between analytical and numerical forces has been *
* \___/ detected. Check the implementation of the analytical force *
* | calculation *
* O/| *
* /| | *
* / \ cp2k_debug.F:293 *
*******************************************************************************
===== Routine Calling Stack =====
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-4/H2_GP_overlap_checkforces.inp.out
Est. extremal eigenvalues -0.17652 0.33796 converged: T
TRS4 it 1 1.00000000 0.000E+00 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.000E+00
Chemical potential (mu): 0.08072
SCF 21 -1.133323985 -0.002578195 0.013862
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 22
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.17711 0.33796 converged: T
TRS4 it 1 1.00000000 0.278E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.278E-16
Chemical potential (mu): 0.08042
SCF 22 -1.130745802 0.002578183 0.013733
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 23
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.17652 0.33796 converged: T
TRS4 it 1 1.00000000 0.833E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.833E-16
Chemical potential (mu): 0.08072
SCF 23 -1.133323912 -0.002578110 0.016379
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 24
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.17711 0.33796 converged: T
TRS4 it 1 1.00000000 0.111E-15 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.111E-15
Chemical potential (mu): 0.08042
SCF 24 -1.130745811 0.002578101 0.013779
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 25
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.17652 0.33796 converged: T
TRS4 it 1 1.00000000 0.000E+00 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.000E+00
Chemical potential (mu): 0.08072
SCF 25 -1.133323851 -0.002578040 0.013803
SCF not converged!
PAO| Storing density matrix for ASPC guess in slot: 1
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 H 1 0.999137 0.000863
2 H 1 1.000863 -0.000863
# Total charge 2.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 H 1 1.000 0.656 0.344
2 H 1 1.000 0.662 0.338
Total Charge 0.681
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1.133323851459091
DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical)
DEBUG| 1 -1.13333901 -1.13332385 0.00757940 0.00239985
DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%]
DEBUG| 1 x -0.08749139 -0.09527321 -0.00778182 -8.17
DEBUG| 1 y -0.00600523 -0.00317148 0.00283375 89.35
DEBUG| 1 z 0.00757940 0.00239985 -0.00517956 215.83
*******************************************************************************
* ___ *
* / \ *
* [ABORT] A mismatch between analytical and numerical forces has been *
* \___/ detected. Check the implementation of the analytical force *
* | calculation *
* O/| *
* /| | *
* / \ cp2k_debug.F:293 *
*******************************************************************************
===== Routine Calling Stack =====
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-4/H2_GP_r12_checkforces.inp.out
Est. extremal eigenvalues -0.17342 0.36125 converged: T
TRS4 it 1 1.00000000 0.278E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.278E-16
Chemical potential (mu): 0.09392
SCF 21 -1.134600158 -0.002332707 0.013783
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 22
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.17398 0.36126 converged: T
TRS4 it 1 1.00000000 0.555E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.555E-16
Chemical potential (mu): 0.09364
SCF 22 -1.132267515 0.002332643 0.013690
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 23
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.17342 0.36125 converged: T
TRS4 it 1 1.00000000 0.555E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.555E-16
Chemical potential (mu): 0.09392
SCF 23 -1.134600134 -0.002332619 0.013757
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 24
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.17398 0.36126 converged: T
TRS4 it 1 1.00000000 0.000E+00 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.000E+00
Chemical potential (mu): 0.09364
SCF 24 -1.132267593 0.002332541 0.013689
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 25
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.17342 0.36125 converged: T
TRS4 it 1 1.00000000 0.000E+00 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.000E+00
Chemical potential (mu): 0.09392
SCF 25 -1.134600112 -0.002332519 0.013772
SCF not converged!
PAO| Storing density matrix for ASPC guess in slot: 1
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 H 1 0.999283 0.000717
2 H 1 1.000719 -0.000719
# Total charge 2.000002 -0.000002
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 H 1 1.000 0.674 0.326
2 H 1 1.000 0.679 0.321
Total Charge 0.647
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1.134600112000911
DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical)
DEBUG| 1 -1.13460995 -1.13460011 0.00491893 0.00241792
DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%]
DEBUG| 1 x -0.07837301 -0.09339455 -0.01502154 -16.08
DEBUG| 1 y -0.00311091 -0.00308381 0.00002710 0.88
DEBUG| 1 z 0.00491893 0.00241792 -0.00250101 103.44
*******************************************************************************
* ___ *
* / \ *
* [ABORT] A mismatch between analytical and numerical forces has been *
* \___/ detected. Check the implementation of the analytical force *
* | calculation *
* O/| *
* /| | *
* / \ cp2k_debug.F:293 *
*******************************************************************************
===== Routine Calling Stack =====
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-4/H2_LAZY_checkforces.inp.out
Est. extremal eigenvalues -0.17572 0.34414 converged: T
TRS4 it 1 1.00000000 0.000E+00 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.000E+00
Chemical potential (mu): 0.08421
SCF 21 -1.134017796 -0.002519869 0.013708
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 22
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.17631 0.34414 converged: T
TRS4 it 1 1.00000000 0.000E+00 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.000E+00
Chemical potential (mu): 0.08392
SCF 22 -1.131497979 0.002519817 0.013623
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 23
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.17572 0.34414 converged: T
TRS4 it 1 1.00000000 0.278E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.278E-16
Chemical potential (mu): 0.08421
SCF 23 -1.134017842 -0.002519863 0.016035
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 24
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.17631 0.34414 converged: T
TRS4 it 1 1.00000000 0.555E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.555E-16
Chemical potential (mu): 0.08392
SCF 24 -1.131498042 0.002519801 0.013627
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 25
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.17572 0.34414 converged: T
TRS4 it 1 1.00000000 0.555E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.555E-16
Chemical potential (mu): 0.08421
SCF 25 -1.134017867 -0.002519826 0.013780
SCF not converged!
PAO| Storing density matrix for ASPC guess in slot: 1
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 H 1 0.999210 0.000790
2 H 1 1.000788 -0.000788
# Total charge 1.999998 0.000002
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 H 1 1.000 0.662 0.338
2 H 1 1.000 0.668 0.332
Total Charge 0.670
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1.134017867445792
DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical)
DEBUG| 1 -1.13402643 -1.13401787 0.00428191 0.00242012
DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%]
DEBUG| 1 x -0.07894612 -0.09519529 -0.01624917 -17.07
DEBUG| 1 y -0.00485911 -0.00314389 0.00171522 54.56
DEBUG| 1 z 0.00428191 0.00242012 -0.00186179 76.93
*******************************************************************************
* ___ *
* / \ *
* [ABORT] A mismatch between analytical and numerical forces has been *
* \___/ detected. Check the implementation of the analytical force *
* | calculation *
* O/| *
* /| | *
* / \ cp2k_debug.F:293 *
*******************************************************************************
===== Routine Calling Stack =====
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-4/H2_NN_r12_checkforces.inp.out
Est. extremal eigenvalues -0.17652 0.33748 converged: T
TRS4 it 1 1.00000000 0.000E+00 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.000E+00
Chemical potential (mu): 0.08048
SCF 21 -1.133370089 -0.002578812 0.013780
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 22
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.17711 0.33747 converged: T
TRS4 it 1 1.00000000 0.000E+00 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.000E+00
Chemical potential (mu): 0.08018
SCF 22 -1.130791239 0.002578850 0.013720
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 23
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.17652 0.33748 converged: T
TRS4 it 1 1.00000000 0.000E+00 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.000E+00
Chemical potential (mu): 0.08048
SCF 23 -1.133370092 -0.002578853 0.016214
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 24
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.17711 0.33747 converged: T
TRS4 it 1 1.00000000 0.555E-16 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.555E-16
Chemical potential (mu): 0.08018
SCF 24 -1.130791200 0.002578892 0.013722
*********************************************************
Using MIXING_FRACTION=0.450 to mix KS matrix: iscf= 25
KS_nw=0.450*KS + 0.550*KS_old
*********************************************************
Est. extremal eigenvalues -0.17652 0.33748 converged: T
TRS4 it 1 1.00000000 0.000E+00 0.001 0.002 0.100E-05
Final TRS4 iteration 1 1.00000000 0.000E+00
Chemical potential (mu): 0.08048
SCF 25 -1.133370097 -0.002578897 0.013805
SCF not converged!
PAO| Storing density matrix for ASPC guess in slot: 1
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 H 1 0.999140 0.000860
2 H 1 1.000858 -0.000858
# Total charge 1.999998 0.000002
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 H 1 1.000 0.657 0.343
2 H 1 1.000 0.663 0.337
Total Charge 0.681
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1.133370097129241
DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical)
DEBUG| 1 -1.13338410 -1.13337010 0.00700219 0.00240702
DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%]
DEBUG| 1 x -0.08713036 -0.09486412 -0.00773376 -8.15
DEBUG| 1 y -0.00767816 -0.00317148 0.00450668 142.10
DEBUG| 1 z 0.00700219 0.00240702 -0.00459517 190.91
*******************************************************************************
* ___ *
* / \ *
* [ABORT] A mismatch between analytical and numerical forces has been *
* \___/ detected. Check the implementation of the analytical force *
* | calculation *
* O/| *
* /| | *
* / \ cp2k_debug.F:293 *
*******************************************************************************
===== Routine Calling Stack =====
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-5/water_reord.inp.out :
POTENTIAL ENERGY : ref = 0.183700943310E-02 new = -0.696258814687E-02
relative error : 1.26384003e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-5/I3.inp.out :
POTENTIAL ENERGY : ref = 0.130398739829E+02 new = 0.128059505703E+02
relative error : 1.82667746e-02 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-1/H2O-NMR-1.inp.out
Exchange-correlation energy: -18.23151828363655
Total energy: -26.22399036008499
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -26.223990360084990
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 14.6537569891 11.0656074813
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 13.5658891803 10.3354372143
LOCALIZATION| Write restart file for the localized MOS : H2O-NMR-1-LOC_HOMO-1.wfn
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.659382 0.279751 1.871712 2.829933
state 2 -0.348648 -0.417405 1.893273 4.140756
state 3 0.003231 0.909389 3.032704 1.989869
state 4 0.227225 -1.339198 2.459530 4.605331
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -31.05929022936601
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 4 selected response functions out of 4 for spin 1
CURRENT| There is a total of 4 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1770088159252061E+03
CURRENT| current_operators: CheckSum L_y = 0.1191813420472568E+03
CURRENT| current_operators: CheckSum L_z = 0.1606214217189934E+03
CURRENT| current_operators: CheckSum P_x = 0.1067154175458990E+02
CURRENT| current_operators: CheckSum P_y = 0.1131028716441673E+02
CURRENT| current_operators: CheckSum P_z = 0.1086300925449512E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0273328811 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-1/H2O-NMR-1_rst.inp.out
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
LOCALIZATION| The orbitals to be localized are read from localization restart file.
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 13.5658891803 10.3354372143
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 1 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 13.5658892086 10.3354372143
LOCALIZATION| Write restart file for the localized MOS : H2O-NMR-1-LOC_HOMO-1.wfn
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.659382 0.279751 1.871712 2.829933
state 2 -0.348648 -0.417405 1.893273 4.140756
state 3 0.003231 0.909389 3.032704 1.989869
state 4 0.227225 -1.339198 2.459530 4.605331
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -31.05929022936599
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 4 selected response functions out of 4 for spin 1
CURRENT| There is a total of 4 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1770088162205118E+03
CURRENT| current_operators: CheckSum L_y = 0.1191813421496605E+03
CURRENT| current_operators: CheckSum L_z = 0.1606214205727712E+03
CURRENT| current_operators: CheckSum P_x = 0.1067154175458990E+02
CURRENT| current_operators: CheckSum P_y = 0.1131028716441673E+02
CURRENT| current_operators: CheckSum P_z = 0.1086300925449512E+02
*** Self consistent optimization of the response wavefunctions ***
Restart file not available filename=<H2O-NMR-1-RESTART-nmr_p.lr>
Restart file not available filename=<H2O-NMR-1-RESTART-nmr_rxp.lr>
Restart file not available filename=<H2O-NMR-1-RESTART-nmr_p.lr>
Restart file not available filename=<H2O-NMR-1-RESTART-nmr_rxp.lr>
Restart file not available filename=<H2O-NMR-1-RESTART-nmr_p.lr>
Restart file not available filename=<H2O-NMR-1-RESTART-nmr_rxp.lr>
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0273328821 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-1/H2O-NMR-2.inp.out
Self energy of the core charge distribution: -44.54061621428737
Core Hamiltonian energy: 23.67259716283783
Hartree energy: 12.87554693924813
Exchange-correlation energy: -18.23151828363655
Total energy: -26.22399036008499
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -26.223990360084990
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 14.6537569891 11.0656074813
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 13.5658891803 10.3354372143
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.659382 0.279751 1.871712 2.829933
state 2 -0.348648 -0.417405 1.893273 4.140756
state 3 0.003231 0.909389 3.032704 1.989869
state 4 0.227225 -1.339198 2.459530 4.605331
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_S_INVERSE
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 100
Total energy ground state: -31.05929022936601
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 4 selected response functions out of 4 for spin 1
CURRENT| There is a total of 4 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1770088159252061E+03
CURRENT| current_operators: CheckSum L_y = 0.1191813420472568E+03
CURRENT| current_operators: CheckSum L_z = 0.1606214217189934E+03
CURRENT| current_operators: CheckSum P_x = 0.1067154175458990E+02
CURRENT| current_operators: CheckSum P_y = 0.1131028716441673E+02
CURRENT| current_operators: CheckSum P_z = 0.1086300925449512E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.1513516480 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-1/H2O-NMR-3.inp.out
Self energy of the core charge distribution: -44.54061621428737
Core Hamiltonian energy: 23.67259716283783
Hartree energy: 12.87554693924813
Exchange-correlation energy: -18.23151828363655
Total energy: -26.22399036008499
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -26.223990360084990
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 14.6537569891 11.0656074813
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 13.5658891803 10.3354372143
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.659382 0.279751 1.871712 2.829933
state 2 -0.348648 -0.417405 1.893273 4.140756
state 3 0.003231 0.909389 3.032704 1.989869
state 4 0.227225 -1.339198 2.459530 4.605331
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_SINGLE_INVERSE
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 100
Total energy ground state: -31.05929022936601
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 4 selected response functions out of 4 for spin 1
CURRENT| There is a total of 4 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1770088159252061E+03
CURRENT| current_operators: CheckSum L_y = 0.1191813420472568E+03
CURRENT| current_operators: CheckSum L_z = 0.1606214217189934E+03
CURRENT| current_operators: CheckSum P_x = 0.1067154175458990E+02
CURRENT| current_operators: CheckSum P_y = 0.1131028716441673E+02
CURRENT| current_operators: CheckSum P_z = 0.1086300925449512E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0080744308 0.02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-1/H2O-NMR-4.inp.out
Total energy: -23.01469188154160
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -23.014691881541602
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 11.7947730970 9.3898868793
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 11.6151738699 8.6098139056
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 -0.089016 -0.899545 2.635948 6.302214
state 2 -0.087015 -0.714757 2.398259 1.345378
state 3 0.393425 -0.073786 1.026093 1.272080
state 4 0.325008 -0.108068 1.541001 2.695502
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 100
Total energy ground state: -24.31279882285778
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used ATOM
CURRENT| Use old gauge code F
CURRENT| Compute chi for PBC calculation F
CURRENT| Radius for building the gauge 0.944863E+00
CURRENT| Orbital center used COMMON
CURRENT| Common center 0.000000 0.000000 0.000000
CURRENT| Compute 4 selected response functions out of 4 for spin 1
CURRENT| There is a total of 1 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.9908465137590485E+02
CURRENT| current_operators: CheckSum L_y = 0.8566318214495271E+02
CURRENT| current_operators: CheckSum L_z = 0.2903554763999781E+02
CURRENT| current_operators: CheckSum P_x = 0.1067154175458990E+02
CURRENT| current_operators: CheckSum P_y = 0.1131028716441673E+02
CURRENT| current_operators: CheckSum P_z = 0.1086300925449512E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0251780122 0.01
2 PCG F 0.97E+00 0.0332422541 0.01
3 PCG F 0.25E+01 0.1231368085 0.02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-1/H2O-NMR-5.inp.out
Self energy of the core charge distribution: -44.54061621428737
Core Hamiltonian energy: 23.67259716283783
Hartree energy: 12.87554693924813
Exchange-correlation energy: -18.23151828363655
Total energy: -26.22399036008499
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -26.223990360084990
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 14.6537569891 11.0656074813
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 13.5658891803 10.3354372143
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.659382 0.279751 1.871712 2.829933
state 2 -0.348648 -0.417405 1.893273 4.140756
state 3 0.003231 0.909389 3.032704 1.989869
state 4 0.227225 -1.339198 2.459530 4.605331
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_S_INVERSE
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 100
Total energy ground state: -31.05929022936601
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 4 selected response functions out of 4 for spin 1
CURRENT| There is a total of 4 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1770088159252061E+03
CURRENT| current_operators: CheckSum L_y = 0.1191813420472568E+03
CURRENT| current_operators: CheckSum L_z = 0.1606214217189934E+03
CURRENT| current_operators: CheckSum P_x = 0.1067154175458990E+02
CURRENT| current_operators: CheckSum P_y = 0.1131028716441673E+02
CURRENT| current_operators: CheckSum P_z = 0.1086300925449512E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.1513516480 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-1/H2O-NMR-6.inp.out
Self energy of the core charge distribution: -44.54061621428737
Core Hamiltonian energy: 23.67259716283783
Hartree energy: 12.87554693924813
Exchange-correlation energy: -18.23151828363655
Total energy: -26.22399036008499
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -26.223990360084990
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 14.6537569891 11.0656074813
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 13.5658891803 10.3354372143
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.659382 0.279751 1.871712 2.829933
state 2 -0.348648 -0.417405 1.893273 4.140756
state 3 0.003231 0.909389 3.032704 1.989869
state 4 0.227225 -1.339198 2.459530 4.605331
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_S_INVERSE
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 100
Total energy ground state: -31.05929022936601
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 4 selected response functions out of 4 for spin 1
CURRENT| There is a total of 4 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1770088159252061E+03
CURRENT| current_operators: CheckSum L_y = 0.1191813420472568E+03
CURRENT| current_operators: CheckSum L_z = 0.1606214217189934E+03
CURRENT| current_operators: CheckSum P_x = 0.1067154175458990E+02
CURRENT| current_operators: CheckSum P_y = 0.1131028716441673E+02
CURRENT| current_operators: CheckSum P_z = 0.1086300925449512E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.1513516480 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-1/H2O-NMR-7.inp.out
Self energy of the core charge distribution: -44.54061621428737
Core Hamiltonian energy: 23.67259716283783
Hartree energy: 12.87554693924813
Exchange-correlation energy: -18.23151828363655
Total energy: -26.22399036008499
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -26.223990360084990
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 14.6537569891 11.0656074813
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 13.5658891803 10.3354372143
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.659382 0.279751 1.871712 2.829933
state 2 -0.348648 -0.417405 1.893273 4.140756
state 3 0.003231 0.909389 3.032704 1.989869
state 4 0.227225 -1.339198 2.459530 4.605331
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 100
Total energy ground state: -31.05929022936601
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 4 selected response functions out of 4 for spin 1
CURRENT| There is a total of 4 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1770088159252061E+03
CURRENT| current_operators: CheckSum L_y = 0.1191813420472568E+03
CURRENT| current_operators: CheckSum L_z = 0.1606214217189934E+03
CURRENT| current_operators: CheckSum P_x = 0.1067154175458990E+02
CURRENT| current_operators: CheckSum P_y = 0.1131028716441673E+02
CURRENT| current_operators: CheckSum P_z = 0.1086300925449512E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0273328811 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-1/H2O-NMR-8.inp.out
Self energy of the core charge distribution: -44.54061621428737
Core Hamiltonian energy: 23.67259716283783
Hartree energy: 12.87554693924813
Exchange-correlation energy: -18.23151828363655
Total energy: -26.22399036008499
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -26.223990360084990
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 14.6537569891 11.0656074813
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 13.5658891803 10.3354372143
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.659382 0.279751 1.871712 2.829933
state 2 -0.348648 -0.417405 1.893273 4.140756
state 3 0.003231 0.909389 3.032704 1.989869
state 4 0.227225 -1.339198 2.459530 4.605331
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_S_INVERSE
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 100
Total energy ground state: -31.05929022936601
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 4 selected response functions out of 4 for spin 1
CURRENT| There is a total of 4 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1770088159252061E+03
CURRENT| current_operators: CheckSum L_y = 0.1191813420472568E+03
CURRENT| current_operators: CheckSum L_z = 0.1606214217189934E+03
CURRENT| current_operators: CheckSum P_x = 0.1067154175458990E+02
CURRENT| current_operators: CheckSum P_y = 0.1131028716441673E+02
CURRENT| current_operators: CheckSum P_z = 0.1086300925449512E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.1513516480 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-1/H2O-NMR-9.inp.out
Self energy of the core charge distribution: -44.54061621428737
Core Hamiltonian energy: 23.67259716283783
Hartree energy: 12.87554693924813
Exchange-correlation energy: -18.23151828363655
Total energy: -26.22399036008499
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -26.223990360084990
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 14.6537569891 11.0656074813
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 13.5658891803 10.3354372143
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.659382 0.279751 1.871712 2.829933
state 2 -0.348648 -0.417405 1.893273 4.140756
state 3 0.003231 0.909389 3.032704 1.989869
state 4 0.227225 -1.339198 2.459530 4.605331
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_SINGLE_INVERSE
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 100
Total energy ground state: -31.05929022936601
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 4 selected response functions out of 4 for spin 1
CURRENT| There is a total of 4 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1770088159252061E+03
CURRENT| current_operators: CheckSum L_y = 0.1191813420472568E+03
CURRENT| current_operators: CheckSum L_z = 0.1606214217189934E+03
CURRENT| current_operators: CheckSum P_x = 0.1067154175458990E+02
CURRENT| current_operators: CheckSum P_y = 0.1131028716441673E+02
CURRENT| current_operators: CheckSum P_z = 0.1086300925449512E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0080744308 0.02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-1/H2O-NMR-10.inp.out
Self energy of the core charge distribution: -44.54061621428737
Core Hamiltonian energy: 23.67259716283783
Hartree energy: 12.87554693924813
Exchange-correlation energy: -18.23151828363655
Total energy: -26.22399036008499
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -26.223990360084990
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 14.6537569891 11.0656074813
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 13.5658891803 10.3354372143
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.659382 0.279751 1.871712 2.829933
state 2 -0.348648 -0.417405 1.893273 4.140756
state 3 0.003231 0.909389 3.032704 1.989869
state 4 0.227225 -1.339198 2.459530 4.605331
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 100
Total energy ground state: -31.05929022936601
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 4 selected response functions out of 4 for spin 1
CURRENT| There is a total of 4 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1770088159252061E+03
CURRENT| current_operators: CheckSum L_y = 0.1191813420472568E+03
CURRENT| current_operators: CheckSum L_z = 0.1606214217189934E+03
CURRENT| current_operators: CheckSum P_x = 0.1067154175458990E+02
CURRENT| current_operators: CheckSum P_y = 0.1131028716441673E+02
CURRENT| current_operators: CheckSum P_z = 0.1086300925449512E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0273328811 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-1/H2O-NMR-11.inp.out
Self energy of the core charge distribution: -44.54061621428737
Core Hamiltonian energy: 23.67259716283783
Hartree energy: 12.87554693924813
Exchange-correlation energy: -18.23151828363655
Total energy: -26.22399036008499
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -26.223990360084990
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 14.6537569891 11.0656074813
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 13.5658891803 10.3354372143
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.659382 0.279751 1.871712 2.829933
state 2 -0.348648 -0.417405 1.893273 4.140756
state 3 0.003231 0.909389 3.032704 1.989869
state 4 0.227225 -1.339198 2.459530 4.605331
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_S_INVERSE
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 100
Total energy ground state: -31.05929022936601
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 4 selected response functions out of 4 for spin 1
CURRENT| There is a total of 4 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1770088159252061E+03
CURRENT| current_operators: CheckSum L_y = 0.1191813420472568E+03
CURRENT| current_operators: CheckSum L_z = 0.1606214217189934E+03
CURRENT| current_operators: CheckSum P_x = 0.1067154175458990E+02
CURRENT| current_operators: CheckSum P_y = 0.1131028716441673E+02
CURRENT| current_operators: CheckSum P_z = 0.1086300925449512E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.1513516480 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-1/H2O-NMR-12.inp.out
Self energy of the core charge distribution: -44.54061621428737
Core Hamiltonian energy: 23.67259716283783
Hartree energy: 12.87554693924813
Exchange-correlation energy: -18.23151828363655
Total energy: -26.22399036008499
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -26.223990360084990
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 14.6537569891 11.0656074813
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 13.5658891803 10.3354372143
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.659382 0.279751 1.871712 2.829933
state 2 -0.348648 -0.417405 1.893273 4.140756
state 3 0.003231 0.909389 3.032704 1.989869
state 4 0.227225 -1.339198 2.459530 4.605331
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_KINETIC
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 100
Total energy ground state: -31.05929022936601
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 4 selected response functions out of 4 for spin 1
CURRENT| There is a total of 4 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1770088159252061E+03
CURRENT| current_operators: CheckSum L_y = 0.1191813420472568E+03
CURRENT| current_operators: CheckSum L_z = 0.1606214217189934E+03
CURRENT| current_operators: CheckSum P_x = 0.1067154175458990E+02
CURRENT| current_operators: CheckSum P_y = 0.1131028716441673E+02
CURRENT| current_operators: CheckSum P_z = 0.1086300925449512E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0581887495 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-1/H2O-NMR-1-postene.inp.out
Core Hamiltonian energy: 23.67259716283783
Hartree energy: 12.87554693924813
Exchange-correlation energy: -18.23151828363655
Total energy: -26.22399036008499
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 14.6537569891 11.0656074813
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 13.5658891803 10.3354372143
LOCALIZATION| Write restart file for the localized MOS : H2O-NMR-1-postene-LOC_HOMO-1_0.wfn
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.659382 0.279751 1.871712 2.829933
state 2 -0.348648 -0.417405 1.893273 4.140756
state 3 0.003231 0.909389 3.032704 1.989869
state 4 0.227225 -1.339198 2.459530 4.605331
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -31.05929022936601
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 4 selected response functions out of 4 for spin 1
CURRENT| There is a total of 4 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1770088159252061E+03
CURRENT| current_operators: CheckSum L_y = 0.1191813420472568E+03
CURRENT| current_operators: CheckSum L_z = 0.1606214217189934E+03
CURRENT| current_operators: CheckSum P_x = 0.1067154175458990E+02
CURRENT| current_operators: CheckSum P_y = 0.1131028716441673E+02
CURRENT| current_operators: CheckSum P_z = 0.1086300925449512E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0273328811 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
6 linres_solver
5 current_response
4 linres_calculation_low
3 qs_energies_properties
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-1/H2O-NMR-1-postgeo.inp.out
Total energy: -26.22399036008499
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 14.6537569891 11.0656074813
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 13.5658891803 10.3354372143
LOCALIZATION| Write restart file for the localized MOS : H2O-NMR-1-postgeo-LOC_HOMO-1_0.wfn
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.659382 0.279751 1.871712 2.829933
state 2 -0.348648 -0.417405 1.893273 4.140756
state 3 0.003231 0.909389 3.032704 1.989869
state 4 0.227225 -1.339198 2.459530 4.605331
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -31.05929022936601
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 4 selected response functions out of 4 for spin 1
CURRENT| There is a total of 4 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1770088159252061E+03
CURRENT| current_operators: CheckSum L_y = 0.1191813420472568E+03
CURRENT| current_operators: CheckSum L_z = 0.1606214217189934E+03
CURRENT| current_operators: CheckSum P_x = 0.1067154175458990E+02
CURRENT| current_operators: CheckSum P_y = 0.1131028716441673E+02
CURRENT| current_operators: CheckSum P_z = 0.1086300925449512E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0273328811 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
10 linres_solver
9 current_response
8 linres_calculation_low
7 qs_energies_properties
6 qs_energies
5 qs_forces
4 cp_eval_at
3 geoopt_bfgs
2 cp_geo_opt
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/N3-1.inp.out :
Total energy: : ref = -29.598211921644399 new = -62.09610034866270
relative error : 5.23348298e-01 > numerical tolerance = 1e-13
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/N3-2.inp.out :
Total energy: : ref = -29.659321253359352 new = -68.35815656633952
relative error : 5.66118767e-01 > numerical tolerance = 4e-12
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/N3-3.inp.out :
Total energy: : ref = -29.4910404064658 new = -67.27135288331144
relative error : 5.61610713e-01 > numerical tolerance = 3e-10
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/N3-4.inp.out :
Total energy: : ref = -29.213932667007061 new = -66.96610823481929
relative error : 5.63750479e-01 > numerical tolerance = 3e-11
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/N3-5.inp.out :
Total energy: : ref = -29.50636857199127 new = -67.54504643205593
relative error : 5.63160141e-01 > numerical tolerance = 5e-11
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/N3-6.inp.out :
Total energy: : ref = -29.471559007370779 new = -67.41487539153670
relative error : 5.62832997e-01 > numerical tolerance = 2e-10
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/N3-7.inp.out :
Total energy: : ref = -29.342459957275711 new = -49.56428062417606
relative error : 4.07991812e-01 > numerical tolerance = 4e-11
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/N3-8.inp.out :
Total energy: : ref = -27.49588871787245 new = -46.28088819793432
relative error : 4.05891075e-01 > numerical tolerance = 1e-11
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/N3-9.inp.out :
Total energy: : ref = -29.518552099878299 new = -42.21069985642794
relative error : 3.00685556e-01 > numerical tolerance = 8e-07
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/N3-10.inp.out :
Total energy: : ref = -29.76885495897163 new = -43.10793369085266
relative error : 3.09434426e-01 > numerical tolerance = 1E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/H2O-sic-ad-1.inp.out :
Total energy: : ref = -16.094793666360811 new = -2.88039405605915
relative error : 4.58770549e+00 > numerical tolerance = 6e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/H2O-sic-ad-2.inp.out :
Total energy: : ref = -16.19211475613548 new = 3.68948240431890
relative error : 5.38872259e+00 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/H-1.inp.out :
Total energy: : ref = -0.4874782292714 new = -2.02225681377406
relative error : 7.58943461e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/H-2.inp.out :
Total energy: : ref = -0.48747588716604001 new = -1.93567852915653
relative error : 7.48162786e-01 > numerical tolerance = 8e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/H2O-1.inp.out :
Total energy: : ref = -15.42239208980648 new = -4.56576766275017
relative error : 2.37783112e+00 > numerical tolerance = 5e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/H2O.inp.out :
Total energy: : ref = -17.161506371746711 new = 0.11129709636618
relative error : 1.55195455e+02 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/H2O-dist-1.inp.out :
Total energy: : ref = -34.28553811083832 new = -80.54764766929125
relative error : 5.74344638e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/H2O-dist-2.inp.out :
Total energy: : ref = -34.28553811083832 new = -80.54764766929125
relative error : 5.74344638e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/H2O-dist-3.inp.out :
Total energy: : ref = -34.28553811083832 new = -80.54764766929124
relative error : 5.74344638e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/H2O-dist-4.inp.out :
Total energy: : ref = -34.28553811083832 new = -80.54764766929125
relative error : 5.74344638e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/H2O-dist-8.inp.out :
Total energy: : ref = -33.47012389900128 new = -31.97314372987763
relative error : 4.68199243e-02 > numerical tolerance = 8e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/H2_trip.inp.out :
Total energy: : ref = -0.71619563505473 new = -4.67226646961095
relative error : 8.46713444e-01 > numerical tolerance = 2e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/C-sic-1.inp.out :
Total energy: : ref = -5.25260233025760 new = -14.12133720665737
relative error : 6.28037894e-01 > numerical tolerance = 5e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/C-sic-2.inp.out :
Total energy: : ref = -5.28420619605309 new = -15.25296097355251
relative error : 6.53561941e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/C_ot.inp.out :
Total energy: : ref = -5.33746454516253 new = -12.68194500572868
relative error : 5.79128868e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/C_fermi.inp.out :
Total energy: : ref = -5.34109284627944 new = -18.65897270369160
relative error : 7.13752041e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/Al_fermi.inp.out
*** WARNING in qs_mo_occupation.F:510 :: Total number of electrons is not ***
*** accurate ***
3 P_Mix/Diag. 0.30E+00 0.0 2.73821263 ******************** 2.13E+39
4 P_Mix/Diag. 0.30E+00 0.0 1.87540423 ******************** 1.31E+42
5 P_Mix/Diag. 0.30E+00 0.0 1.27204589 ******************** 8.02E+44
Leaving inner SCF loop after reaching 5 steps.
Electronic density on regular grids: ****************************************
Core density on regular grids: 12.0000000186 0.0000000186
Total charge density on r-space grids:********************
Total charge density g-space grids: ********************
Overlap energy of the core charge distribution: 0.00000000000168
Self energy of the core charge distribution: -22.56758334191025
Core Hamiltonian energy: 10.85707896569116
Hartree energy: *************************
Exchange-correlation energy: *************************
Electronic entropic energy: 0.00000000000000
Fermi energy: *************************
Total energy: *************************
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
MO EIGENVALUES AND MO OCCUPATION NUMBERS
# MO index MO eigenvalue [a.u.] MO occupation
1 **************************** 2.000000000000
2 **************************** 2.000000000000
3 **************************** 2.000000000000
4 **************************** 2.000000000000
5 **************************** 2.000000000000
6 **************************** 2.000000000000
7 **************************** 0.000000000000
8 **************************** 0.000000000000
9 **************************** 0.000000000000
10 **************************** 0.000000000000
11 **************************** 0.000000000000
12 **************************** 0.000000000000
13 **************************** 0.000000000000
14 **************************** 0.000000000000
15 **************************** 0.000000000000
# Sum 12.000000000000
Fermi energy: ************************
HOMO-LUMO gap:************************ = ****** eV
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): **************************
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 2
TIME [fs] = 1.000000
CONSERVED QUANTITY [hartree] = 0.493796446852E+48
INSTANTANEOUS AVERAGES
CPU TIME [s] = 0.13 0.20
ENERGY DRIFT PER ATOM [K] = 0.389820997851E+53 0.194910498926E+53
POTENTIAL ENERGY[hartree] = 0.493111286437E+48 0.246555643218E+48
KINETIC ENERGY [hartree] = 0.685160415624E+45 0.342580207812E+45
TEMPERATURE [K] = ******************** ********************
*******************************************************************************
Number of electrons: 12
Number of occupied orbitals: 6
Number of molecular orbitals: 18
Number of orbital functions: 52
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:94 *
*******************************************************************************
===== Routine Calling Stack =====
7 cp_fm_cholesky_decompose
6 init_scf_run
5 qs_energies
4 qs_forces
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/H2O-broy.inp.out :
Total energy: : ref = -15.92280632374937 new = -5.11183278099558
relative error : 2.11489186e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-2/H2O-dist-17.inp.out :
Total energy: : ref = -33.47012389900128 new = -31.97314372987763
relative error : 4.68199243e-02 > numerical tolerance = 8e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-almo-1/almo-x.inp.out
Hotelling iter 6 1.00000000 0.163E-03 0.001 6.144
Hotelling iter 7 1.00000000 0.905E-07 0.001 6.144
Hotelling iter 8 1.00000000 0.312E-12 0.001 6.144
ALMO SCF DIIS 2 -284.3307347847 -0.14059E+02 263.771018636 0.05
Hotelling iter 1 1.00000000 0.546E+00 0.003 2.085
Hotelling iter 2 1.00000000 0.398E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.109E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.342E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.315E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.323E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.330E-08 0.001 6.144
ALMO SCF DIIS 3 -266.6723822481 0.17658E+02 11.738214199 0.05
Hotelling iter 1 1.00000000 0.581E+00 0.003 2.079
Hotelling iter 2 1.00000000 0.454E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.169E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.542E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.733E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.147E-03 0.001 6.144
Hotelling iter 7 1.00000000 0.575E-07 0.001 6.144
Hotelling iter 8 1.00000000 0.595E-12 0.001 6.144
ALMO SCF DIIS 4 -267.7587244572 -0.10863E+01 5.150589861 0.05
Hotelling iter 1 1.00000000 0.623E+00 0.003 2.076
Hotelling iter 2 1.00000000 0.462E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.183E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.600E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.820E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.174E-03 0.001 6.144
Hotelling iter 7 1.00000000 0.764E-07 0.001 6.144
Hotelling iter 8 1.00000000 0.998E-12 0.001 6.144
ALMO SCF DIIS 5 -270.2757513562 -0.25170E+01 35.270468871 0.06
Hotelling iter 1 1.00000000 0.459E+00 0.003 2.080
Hotelling iter 2 1.00000000 0.245E+00 0.001 6.101
Hotelling iter 3 1.00000000 0.647E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.692E-02 0.001 6.144
Hotelling iter 5 1.00000000 0.137E-03 0.001 6.144
Hotelling iter 6 1.00000000 0.596E-07 0.001 6.144
Hotelling iter 7 1.00000000 0.119E-13 0.001 6.144
ALMO SCF DIIS 6 -304.4459059712 -0.34170E+02 12.920986751 0.05
Hotelling iter 1 1.00000000 0.415E+00 0.003 2.076
Hotelling iter 2 1.00000000 0.248E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.535E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.721E-02 0.001 6.144
Hotelling iter 5 1.00000000 0.276E-03 0.001 6.144
Hotelling iter 6 1.00000000 0.363E-06 0.001 6.144
Hotelling iter 7 1.00000000 0.620E-12 0.001 6.144
ALMO SCF DIIS 7 -311.0506616356 -0.66048E+01 14.635097379 0.05
Hotelling iter 1 1.00000000 0.528E+00 0.003 2.055
Hotelling iter 2 1.00000000 0.273E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.894E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.149E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.606E-03 0.001 6.144
Hotelling iter 6 1.00000000 0.102E-05 0.001 6.144
Hotelling iter 7 1.00000000 0.286E-11 0.001 6.144
ALMO SCF DIIS 8 -305.4509358514 0.55997E+01 13.029641548 0.05
Hotelling iter 1 1.00000000 0.515E+00 0.003 2.075
Hotelling iter 2 1.00000000 0.421E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.123E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.413E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.491E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.723E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.153E-07 0.001 6.144
Hotelling iter 8 1.00000000 0.566E-13 0.001 6.144
ALMO SCF DIIS 9 -309.2318900616 -0.37810E+01 10.335024553 0.06
ALMO SCF DIIS 10 -309.2318900616 0.00000E+00 24.817645874 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF for block-diagonal ALMOs not converged! *
* | *
* O/| *
* /| | *
* / \ almo_scf_optimizer.F:331 *
*******************************************************************************
===== Routine Calling Stack =====
5 almo_scf_block_diagonal
4 almo_scf_main
3 almo_entry_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-almo-1/almo-guess.inp.out
Hotelling iter 5 1.00000000 0.710E-03 0.001 6.144
Hotelling iter 6 1.00000000 0.154E-05 0.001 6.144
Hotelling iter 7 1.00000000 0.791E-11 0.001 6.144
ALMO SCF DIIS 42 -292.8767823032 0.11896E+02 4.134590573 0.05
Hotelling iter 1 1.00000000 0.534E+00 0.003 2.088
Hotelling iter 2 1.00000000 0.398E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.135E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.312E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.354E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.424E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.596E-08 0.001 6.144
ALMO SCF DIIS 43 -300.9125451728 -0.80358E+01 228.507757717 0.05
Hotelling iter 1 1.00000000 0.588E+00 0.003 2.095
Hotelling iter 2 1.00000000 0.480E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.256E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.774E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.121E-01 0.001 6.144
Hotelling iter 6 1.00000000 0.348E-03 0.001 6.144
Hotelling iter 7 1.00000000 0.276E-06 0.001 6.144
Hotelling iter 8 1.00000000 0.590E-12 0.001 6.144
ALMO SCF DIIS 44 -291.0983837667 0.98142E+01 13.243063367 0.05
Hotelling iter 1 1.00000000 0.457E+00 0.003 2.083
Hotelling iter 2 1.00000000 0.366E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.951E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.231E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.199E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.136E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.616E-09 0.001 6.144
ALMO SCF DIIS 45 -308.9933039764 -0.17895E+02 9.960598457 0.05
Hotelling iter 1 1.00000000 0.414E+00 0.003 2.093
Hotelling iter 2 1.00000000 0.219E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.547E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.650E-02 0.001 6.144
Hotelling iter 5 1.00000000 0.163E-03 0.001 6.144
Hotelling iter 6 1.00000000 0.929E-07 0.001 6.144
Hotelling iter 7 1.00000000 0.299E-13 0.001 6.144
ALMO SCF DIIS 46 -310.3558716056 -0.13626E+01 16.674221055 0.05
Hotelling iter 1 1.00000000 0.615E+00 0.003 2.098
Hotelling iter 2 1.00000000 0.442E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.189E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.450E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.551E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.969E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.302E-07 0.001 6.144
Hotelling iter 8 1.00000000 0.500E-13 0.001 6.144
ALMO SCF DIIS 47 -272.3372303863 0.38019E+02 7.505737535 0.05
Hotelling iter 1 1.00000000 0.613E+00 0.003 2.095
Hotelling iter 2 1.00000000 0.443E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.187E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.443E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.541E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.951E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.298E-07 0.001 6.144
Hotelling iter 8 1.00000000 0.112E-12 0.001 6.144
ALMO SCF DIIS 48 -276.8700356420 -0.45328E+01 171.654093213 0.05
Hotelling iter 1 1.00000000 0.426E+00 0.003 2.094
Hotelling iter 2 1.00000000 0.344E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.115E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.242E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.194E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.117E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.415E-09 0.001 6.144
ALMO SCF DIIS 49 -290.5167163018 -0.13647E+02 4.482426666 0.05
ALMO SCF DIIS 50 -290.5167163018 0.00000E+00 16.283546562 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF for block-diagonal ALMOs not converged! *
* | *
* O/| *
* /| | *
* / \ almo_scf_optimizer.F:331 *
*******************************************************************************
===== Routine Calling Stack =====
5 almo_scf_block_diagonal
4 almo_scf_main
3 almo_entry_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-almo-1/almo-scf.inp.out
Hotelling iter 4 1.00000000 0.261E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.165E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.611E-05 0.001 6.144
Hotelling iter 7 1.00000000 0.826E-10 0.001 6.144
ALMO SCF DIIS 92 -279.8073608792 -0.18953E+02 14.883363841 0.05
Hotelling iter 1 1.00000000 0.528E+00 0.003 2.086
Hotelling iter 2 1.00000000 0.436E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.148E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.386E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.523E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.746E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.148E-07 0.001 6.144
Hotelling iter 8 1.00000000 0.131E-12 0.001 6.144
ALMO SCF DIIS 93 -284.0341183947 -0.42268E+01 10.432726199 0.05
Hotelling iter 1 1.00000000 0.495E+00 0.003 2.079
Hotelling iter 2 1.00000000 0.387E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.106E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.241E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.247E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.207E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.143E-08 0.001 6.144
ALMO SCF DIIS 94 -270.7485371627 0.13286E+02 46.833312934 0.05
Hotelling iter 1 1.00000000 0.419E+00 0.003 2.079
Hotelling iter 2 1.00000000 0.367E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.116E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.267E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.251E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.178E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.887E-09 0.001 6.144
ALMO SCF DIIS 95 -284.0550854210 -0.13307E+02 25.134003105 0.05
Hotelling iter 1 1.00000000 0.561E+00 0.003 2.031
Hotelling iter 2 1.00000000 0.486E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.176E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.647E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.104E-01 0.001 6.144
Hotelling iter 6 1.00000000 0.276E-03 0.001 6.144
Hotelling iter 7 1.00000000 0.188E-06 0.001 6.144
Hotelling iter 8 1.00000000 0.183E-11 0.001 6.144
ALMO SCF DIIS 96 -259.5983528863 0.24457E+02 8.518959168 0.05
Hotelling iter 1 1.00000000 0.520E+00 0.003 2.087
Hotelling iter 2 1.00000000 0.335E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.993E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.197E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.135E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.663E-05 0.001 6.144
Hotelling iter 7 1.00000000 0.157E-09 0.001 6.144
ALMO SCF DIIS 97 -278.3410067662 -0.18743E+02 4.708750141 0.05
Hotelling iter 1 1.00000000 0.532E+00 0.003 2.081
Hotelling iter 2 1.00000000 0.280E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.838E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.151E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.662E-03 0.001 6.144
Hotelling iter 6 1.00000000 0.144E-05 0.001 6.144
Hotelling iter 7 1.00000000 0.768E-11 0.001 6.144
ALMO SCF DIIS 98 -271.3319929766 0.70090E+01 8.694917612 0.05
Hotelling iter 1 1.00000000 0.502E+00 0.003 2.085
Hotelling iter 2 1.00000000 0.307E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.863E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.163E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.953E-03 0.001 6.144
Hotelling iter 6 1.00000000 0.321E-05 0.001 6.144
Hotelling iter 7 1.00000000 0.359E-10 0.001 6.144
ALMO SCF DIIS 99 -268.4515753470 0.28804E+01 38.692656084 0.05
ALMO SCF DIIS 100 -268.4515753470 0.00000E+00 2.079433337 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF for block-diagonal ALMOs not converged! *
* | *
* O/| *
* /| | *
* / \ almo_scf_optimizer.F:331 *
*******************************************************************************
===== Routine Calling Stack =====
5 almo_scf_block_diagonal
4 almo_scf_main
3 almo_entry_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-almo-1/almo-d.inp.out :
ENERGY| Total FORCE_EVAL : ref = -85.963926462173887 new = -222.792941319006530
relative error : 6.14153276e-01 > numerical tolerance = 9e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-almo-1/almo-fullx.inp.out
Hotelling iter 6 1.00000000 0.163E-03 0.001 6.144
Hotelling iter 7 1.00000000 0.905E-07 0.001 6.144
Hotelling iter 8 1.00000000 0.312E-12 0.001 6.144
ALMO SCF DIIS 2 -284.3307347847 -0.14059E+02 263.771018636 0.05
Hotelling iter 1 1.00000000 0.546E+00 0.003 2.074
Hotelling iter 2 1.00000000 0.398E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.109E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.342E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.315E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.323E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.330E-08 0.001 6.144
ALMO SCF DIIS 3 -266.6723822481 0.17658E+02 11.738214199 0.05
Hotelling iter 1 1.00000000 0.581E+00 0.003 2.071
Hotelling iter 2 1.00000000 0.454E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.169E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.542E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.733E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.147E-03 0.001 6.144
Hotelling iter 7 1.00000000 0.575E-07 0.001 6.144
Hotelling iter 8 1.00000000 0.595E-12 0.001 6.144
ALMO SCF DIIS 4 -267.7587244572 -0.10863E+01 5.150589861 0.05
Hotelling iter 1 1.00000000 0.623E+00 0.003 2.085
Hotelling iter 2 1.00000000 0.462E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.183E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.600E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.820E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.174E-03 0.001 6.144
Hotelling iter 7 1.00000000 0.764E-07 0.001 6.144
Hotelling iter 8 1.00000000 0.998E-12 0.001 6.144
ALMO SCF DIIS 5 -270.2757513562 -0.25170E+01 35.270468871 0.05
Hotelling iter 1 1.00000000 0.459E+00 0.003 2.088
Hotelling iter 2 1.00000000 0.245E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.647E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.692E-02 0.001 6.144
Hotelling iter 5 1.00000000 0.137E-03 0.001 6.144
Hotelling iter 6 1.00000000 0.596E-07 0.001 6.144
Hotelling iter 7 1.00000000 0.119E-13 0.001 6.144
ALMO SCF DIIS 6 -304.4459059712 -0.34170E+02 12.920986751 0.05
Hotelling iter 1 1.00000000 0.415E+00 0.003 2.080
Hotelling iter 2 1.00000000 0.248E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.535E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.721E-02 0.001 6.144
Hotelling iter 5 1.00000000 0.276E-03 0.001 6.144
Hotelling iter 6 1.00000000 0.363E-06 0.001 6.144
Hotelling iter 7 1.00000000 0.620E-12 0.001 6.144
ALMO SCF DIIS 7 -311.0506616356 -0.66048E+01 14.635097379 0.05
Hotelling iter 1 1.00000000 0.528E+00 0.003 2.079
Hotelling iter 2 1.00000000 0.273E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.894E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.149E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.606E-03 0.001 6.144
Hotelling iter 6 1.00000000 0.102E-05 0.001 6.144
Hotelling iter 7 1.00000000 0.286E-11 0.001 6.144
ALMO SCF DIIS 8 -305.4509358514 0.55997E+01 13.029641548 0.05
Hotelling iter 1 1.00000000 0.515E+00 0.003 2.076
Hotelling iter 2 1.00000000 0.421E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.123E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.413E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.491E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.723E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.153E-07 0.001 6.144
Hotelling iter 8 1.00000000 0.566E-13 0.001 6.144
ALMO SCF DIIS 9 -309.2318900616 -0.37810E+01 10.335024553 0.05
ALMO SCF DIIS 10 -309.2318900616 0.00000E+00 24.817645874 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF for block-diagonal ALMOs not converged! *
* | *
* O/| *
* /| | *
* / \ almo_scf_optimizer.F:331 *
*******************************************************************************
===== Routine Calling Stack =====
5 almo_scf_block_diagonal
4 almo_scf_main
3 almo_entry_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-almo-1/almo-fullx-then-scf.inp.out
Hotelling iter 6 1.00000000 0.163E-03 0.001 6.144
Hotelling iter 7 1.00000000 0.905E-07 0.001 6.144
Hotelling iter 8 1.00000000 0.312E-12 0.001 6.144
ALMO SCF DIIS 2 -284.3307347847 -0.14059E+02 263.771018636 0.05
Hotelling iter 1 1.00000000 0.546E+00 0.004 1.702
Hotelling iter 2 1.00000000 0.398E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.109E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.342E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.315E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.323E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.330E-08 0.001 6.144
ALMO SCF DIIS 3 -266.6723822481 0.17658E+02 11.738214199 0.05
Hotelling iter 1 1.00000000 0.581E+00 0.003 2.098
Hotelling iter 2 1.00000000 0.454E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.169E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.542E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.733E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.147E-03 0.001 6.144
Hotelling iter 7 1.00000000 0.575E-07 0.001 6.144
Hotelling iter 8 1.00000000 0.595E-12 0.001 6.144
ALMO SCF DIIS 4 -267.7587244572 -0.10863E+01 5.150589861 0.05
Hotelling iter 1 1.00000000 0.623E+00 0.003 2.094
Hotelling iter 2 1.00000000 0.462E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.183E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.600E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.820E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.174E-03 0.001 6.144
Hotelling iter 7 1.00000000 0.764E-07 0.001 6.144
Hotelling iter 8 1.00000000 0.998E-12 0.001 6.144
ALMO SCF DIIS 5 -270.2757513562 -0.25170E+01 35.270468871 0.06
Hotelling iter 1 1.00000000 0.459E+00 0.003 2.096
Hotelling iter 2 1.00000000 0.245E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.647E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.692E-02 0.001 6.144
Hotelling iter 5 1.00000000 0.137E-03 0.001 6.144
Hotelling iter 6 1.00000000 0.596E-07 0.001 6.144
Hotelling iter 7 1.00000000 0.119E-13 0.001 6.144
ALMO SCF DIIS 6 -304.4459059712 -0.34170E+02 12.920986751 0.05
Hotelling iter 1 1.00000000 0.415E+00 0.003 2.094
Hotelling iter 2 1.00000000 0.248E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.535E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.721E-02 0.001 6.144
Hotelling iter 5 1.00000000 0.276E-03 0.001 6.144
Hotelling iter 6 1.00000000 0.363E-06 0.001 6.144
Hotelling iter 7 1.00000000 0.620E-12 0.001 6.144
ALMO SCF DIIS 7 -311.0506616356 -0.66048E+01 14.635097379 0.05
Hotelling iter 1 1.00000000 0.528E+00 0.003 2.101
Hotelling iter 2 1.00000000 0.273E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.894E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.149E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.606E-03 0.001 6.144
Hotelling iter 6 1.00000000 0.102E-05 0.001 6.144
Hotelling iter 7 1.00000000 0.286E-11 0.001 6.144
ALMO SCF DIIS 8 -305.4509358514 0.55997E+01 13.029641548 0.05
Hotelling iter 1 1.00000000 0.515E+00 0.003 2.093
Hotelling iter 2 1.00000000 0.421E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.123E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.413E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.491E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.723E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.153E-07 0.001 6.144
Hotelling iter 8 1.00000000 0.566E-13 0.001 6.144
ALMO SCF DIIS 9 -309.2318900616 -0.37810E+01 10.335024553 0.06
ALMO SCF DIIS 10 -309.2318900616 0.00000E+00 24.817645874 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF for block-diagonal ALMOs not converged! *
* | *
* O/| *
* /| | *
* / \ almo_scf_optimizer.F:331 *
*******************************************************************************
===== Routine Calling Stack =====
5 almo_scf_block_diagonal
4 almo_scf_main
3 almo_entry_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-almo-1/almo-then-wannier.inp.out
Hotelling iter 6 1.00000000 0.163E-03 0.001 6.144
Hotelling iter 7 1.00000000 0.905E-07 0.001 6.144
Hotelling iter 8 1.00000000 0.312E-12 0.001 6.144
ALMO SCF DIIS 2 -284.3307347847 -0.14059E+02 263.771018636 0.05
Hotelling iter 1 1.00000000 0.546E+00 0.003 2.095
Hotelling iter 2 1.00000000 0.398E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.109E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.342E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.315E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.323E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.330E-08 0.001 6.144
ALMO SCF DIIS 3 -266.6723822481 0.17658E+02 11.738214199 0.05
Hotelling iter 1 1.00000000 0.581E+00 0.003 2.092
Hotelling iter 2 1.00000000 0.454E+00 0.001 6.131
Hotelling iter 3 1.00000000 0.169E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.542E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.733E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.147E-03 0.001 6.144
Hotelling iter 7 1.00000000 0.575E-07 0.001 6.144
Hotelling iter 8 1.00000000 0.595E-12 0.001 6.144
ALMO SCF DIIS 4 -267.7587244572 -0.10863E+01 5.150589861 0.05
Hotelling iter 1 1.00000000 0.623E+00 0.003 2.075
Hotelling iter 2 1.00000000 0.462E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.183E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.600E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.820E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.174E-03 0.001 6.144
Hotelling iter 7 1.00000000 0.764E-07 0.001 6.144
Hotelling iter 8 1.00000000 0.998E-12 0.001 6.144
ALMO SCF DIIS 5 -270.2757513562 -0.25170E+01 35.270468871 0.05
Hotelling iter 1 1.00000000 0.459E+00 0.003 2.088
Hotelling iter 2 1.00000000 0.245E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.647E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.692E-02 0.001 6.144
Hotelling iter 5 1.00000000 0.137E-03 0.001 6.144
Hotelling iter 6 1.00000000 0.596E-07 0.001 6.144
Hotelling iter 7 1.00000000 0.119E-13 0.001 6.144
ALMO SCF DIIS 6 -304.4459059712 -0.34170E+02 12.920986751 0.05
Hotelling iter 1 1.00000000 0.415E+00 0.003 2.079
Hotelling iter 2 1.00000000 0.248E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.535E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.721E-02 0.001 6.144
Hotelling iter 5 1.00000000 0.276E-03 0.001 6.144
Hotelling iter 6 1.00000000 0.363E-06 0.001 6.144
Hotelling iter 7 1.00000000 0.620E-12 0.001 6.144
ALMO SCF DIIS 7 -311.0506616356 -0.66048E+01 14.635097379 0.05
Hotelling iter 1 1.00000000 0.528E+00 0.003 2.084
Hotelling iter 2 1.00000000 0.273E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.894E-01 0.001 6.144
Hotelling iter 4 1.00000000 0.149E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.606E-03 0.001 5.801
Hotelling iter 6 1.00000000 0.102E-05 0.001 6.144
Hotelling iter 7 1.00000000 0.286E-11 0.001 6.144
ALMO SCF DIIS 8 -305.4509358514 0.55997E+01 13.029641548 0.05
Hotelling iter 1 1.00000000 0.515E+00 0.003 2.074
Hotelling iter 2 1.00000000 0.421E+00 0.001 6.144
Hotelling iter 3 1.00000000 0.123E+00 0.001 6.144
Hotelling iter 4 1.00000000 0.413E-01 0.001 6.144
Hotelling iter 5 1.00000000 0.491E-02 0.001 6.144
Hotelling iter 6 1.00000000 0.723E-04 0.001 6.144
Hotelling iter 7 1.00000000 0.153E-07 0.001 6.144
Hotelling iter 8 1.00000000 0.566E-13 0.001 6.144
ALMO SCF DIIS 9 -309.2318900616 -0.37810E+01 10.335024553 0.05
ALMO SCF DIIS 10 -309.2318900616 0.00000E+00 24.817645874 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF for block-diagonal ALMOs not converged! *
* | *
* O/| *
* /| | *
* / \ almo_scf_optimizer.F:331 *
*******************************************************************************
===== Routine Calling Stack =====
5 almo_scf_block_diagonal
4 almo_scf_main
3 almo_entry_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-1-4/water_charge_no_array_pme.inp.out :
POTENTIAL ENERGY : ref = -0.00039643668510199999 new = -0.355829644230E-02
relative error : 8.88588067e-01 > numerical tolerance = 5e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-1-4/water_charge_array_pme.inp.out :
POTENTIAL ENERGY : ref = -0.00039643668510199999 new = -0.355829644230E-02
relative error : 8.88588067e-01 > numerical tolerance = 5e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-1-4/water_atprop_pme.inp.out :
POTENTIAL ENERGY : ref = 0.375555760821E-02 new = -0.268656316619E-02
relative error : 2.39790408e+00 > numerical tolerance = 5e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-1-4/water_atprop_ewald.inp.out :
POTENTIAL ENERGY : ref = 0.375664704477E-02 new = 0.375664704476E-02
relative error : 2.66189859e-12 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mp2-3/H2O-03.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.156342200878413 new = 166.591770348199873
relative error : 1.10298433e+00 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mp2-3/CH3_GPW.inp.out :
ENERGY| Total FORCE_EVAL : ref = -7.2996767350835619 new = -18.292856078061909
relative error : 6.00954782e-01 > numerical tolerance = 4e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-sccs-2/H2O_sccs_otdiis_cd5.inp.out :
Total energy: : ref = -17.22646287529282 new = -23.29472247187844
relative error : 2.60499330e-01 > numerical tolerance = 1.0E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-7.inp.out :
ENERGY| Total FORCE_EVAL : ref = -65.156509753649999 new = -65.166250628181075
relative error : 1.49477290e-04 > numerical tolerance = 1e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-8.inp.out :
ENERGY| Total FORCE_EVAL : ref = -65.156510038644626 new = -65.166250912801388
relative error : 1.49477283e-04 > numerical tolerance = 1e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-3/H2O-32-dftb-trs4-dyn.inp.out :
ENERGY| Total FORCE_EVAL : ref = -32.574186647231741 new = -32.580662498436183
relative error : 1.98763644e-04 > numerical tolerance = 1e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-3/H2_curvy-1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -27.808687287777047 new = -51.236709565473575
relative error : 4.57250719e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-3/H2_curvy-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -27.808687287777051 new = -51.236565114787723
relative error : 4.57249189e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-3/H2_curvy-3.inp.out :
ENERGY| Total FORCE_EVAL : ref = -27.808687287777047 new = -51.236709565473575
relative error : 4.57250719e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-3/H2O-chebyshev-01.inp.out :
ENERGY| Total FORCE_EVAL : ref = -32.574187802183182 new = -32.580663865347923
relative error : 1.98770141e-04 > numerical tolerance = 1e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-3/H2O-ewindow-01.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.178459065017723 new = -41.810910728414115
relative error : 5.89139324e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-3/H2O-dft-ecube.inp.out :
ENERGY| Total FORCE_EVAL : ref = -51.496123150109 new = 68.898196765413729
relative error : 1.74742338e+00 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-3/H2O-dipole.inp.out :
X= : ref = 0.48621122999999999 new = -1.01907240
relative error : 1.47711157e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-3/H2O-restart-write.inp.out :
ENERGY| Total FORCE_EVAL : ref = -51.496123150109 new = 68.898196765413729
relative error : 1.74742338e+00 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-3/H2O-restart-read.inp.out :
ENERGY| Total FORCE_EVAL : ref = -51.496123419141597 new = 2.318135874092993
relative error : 2.32144543e+01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-3/H2O-restart-read-curvy.inp.out :
ENERGY| Total FORCE_EVAL : ref = -51.496124074418276 new = 90.170075927039136
relative error : 1.57109993e+00 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-3/H2O-curvy-prop.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.163926787927892 new = -41.129991607962971
relative error : 5.82690730e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -65.156510340099089 new = -65.166251055708926
relative error : 1.49474850e-04 > numerical tolerance = 1e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -65.156510335161130 new = -65.166251042384459
relative error : 1.49474721e-04 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-3/ch4_DIIS-TRS4.inp.out :
ENERGY| Total FORCE_EVAL : ref = -7.995026750654139 new = -10.358900719765671
relative error : 2.28197377e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-3/cho_DIIS-TRS4.inp.out :
ENERGY| Total FORCE_EVAL : ref = -22.137028020218903 new = -62.011694638012543
relative error : 6.43018496e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-3/C_TRS4.inp.out :
ENERGY| Total FORCE_EVAL : ref = -5.308503835702582 new = -9.739843540129982
relative error : 4.54970317e-01 > numerical tolerance = 2e-04
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hole-funct/CH_BeckeRoussel_R_0.0.inp.out :
Total energy: : ref = -5.83598205931219 new = -0.65317144093706
relative error : 7.93483960e+00 > numerical tolerance = 8e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hole-funct/CH_BeckeRoussel_R_1.0.inp.out :
Total energy: : ref = -5.19566047832476 new = -1.02599294024550
relative error : 4.06403141e+00 > numerical tolerance = 7e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hole-funct/H2O_BeckeRoussel_R_0.0.inp.out :
Total energy: : ref = -16.82229710761742 new = -37.57083909536384
relative error : 5.52251227e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hole-funct/H2O_BeckeRoussel_R_1.0.inp.out :
Total energy: : ref = -13.79372850055908 new = -32.25522288416823
relative error : 5.72356745e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hole-funct/H2O_LDA_HOLE_T_C_LR_1.0.inp.out :
Total energy: : ref = -13.38058290239775 new = -31.94446602940478
relative error : 5.81129862e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hole-funct/CH_LDA_HOLE_T_C_LR_1.0.inp.out :
Total energy: : ref = -4.41421605729251 new = -0.78034325909502
relative error : 4.65676195e+00 > numerical tolerance = 7e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hole-funct/H2O_PBE_HOLE_T_C_LR_1.0.inp.out :
Total energy: : ref = -13.36240854821465 new = -31.88228285343617
relative error : 5.80882943e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hole-funct/CH_PBE_HOLE_T_C_LR_1.0.inp.out :
Total energy: : ref = -4.53250307835148 new = -0.80340739228414
relative error : 4.64159992e+00 > numerical tolerance = 3e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hole-funct/CH_GV09_1.0.inp.out :
Total energy: : ref = -4.4330776072512998 new = -0.81785231439206
relative error : 4.42038890e+00 > numerical tolerance = 7e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hole-funct/H2O_GV09_1.0.inp.out :
Total energy: : ref = -13.36025091212364 new = -29.80802181445014
relative error : 5.51790085e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/MC/regtest/MC_QS.inp.out :
Average Energy : ref = -51.34794469 new = -123.67475505
relative error : 5.84814664e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/MC/regtest/MC_QS_restart.inp.out :
Average Energy : ref = -51.34909000 new = -123.67665421
relative error : 5.84811779e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/MC/regtest/MC_QS_cluster.inp.out :
Total energy: : ref = -123.507143733373496 new = -309.62803065627850
relative error : 6.01111232e-01 > numerical tolerance = 1.0E-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-bs/cu2cl6_m1_std.inp.out :
Total energy: : ref = -183.77479423001031 new = -257.84056879648085
relative error : 2.87254154e-01 > numerical tolerance = 2e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-bs/cu2cl6_m3_std.inp.out :
Total energy: : ref = -169.43124762801943 new = -259.26612431248714
relative error : 3.46496778e-01 > numerical tolerance = 8e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-bs/cu2cl6_m1_clp6cud9.inp.out :
Total energy: : ref = -183.98920732464217 new = -251.38273352021116
relative error : 2.68091309e-01 > numerical tolerance = 5e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-bs/cu2cl6_m3_clp6cud9.inp.out :
Total energy: : ref = -183.76052423316534 new = -250.31644445000364
relative error : 2.65887127e-01 > numerical tolerance = 5e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-bs/o2.inp.out :
Total energy: : ref = -31.67129696553070 new = -109.41459187863457
relative error : 7.10538636e-01 > numerical tolerance = 5e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dft-filtermat/Si_bulk8.inp.out
FILTER_MAT_DIAG| Atomic matrix neighbor lists information:
FILTER_MAT_DIAG| Number of atomic matrices: 8
FILTER_MAT_DIAG| Average Max Min
FILTER_MAT_DIAG| N neighbors per atom: 8.0 8 8
Number of electrons: 32
Number of occupied orbitals: 16
Number of molecular orbitals: 32
Number of orbital functions: 104
Number of independent orbital functions: 104
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.191310 -3.618313869735
2 0.731569E-01 -3.691159009622
3 0.405574E-02 -3.699900512584
4 0.328704E-02 -3.699908407293
5 0.320845E-02 -3.699909118998
6 0.316809E-02 -3.699909477757
7 0.331859E-05 -3.699923449535
8 0.110258E-06 -3.699923449550
Energy components [Hartree] Total Energy :: -3.699923449550
Band Energy :: -1.012729790250
Kinetic Energy :: 1.397012768229
Potential Energy :: -5.096936217779
Virial (-V/T) :: 3.648453567279
Core Energy :: -5.703543362687
XC Energy :: -0.980691562795
Coulomb Energy :: 2.984311475932
Total Pseudopotential Energy :: -7.145739758819
Local Pseudopotential Energy :: -7.987908627736
Nonlocal Pseudopotential Energy :: 0.842168868918
Confinement :: 0.451836279031
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.378230 -10.292155
1 1 2.000 -0.128135 -3.486734
Total Electron Density at R=0: 0.000056
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
32 31.129 1.028
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Filter0.20E+00 0.1 46.67948737 -64.2158356909 -6.42E+01
2 Pulay/Filter0.20E+00 0.1 0.61777783 -70.5964229075 -6.38E+00
3 Pulay/Filter0.20E+00 0.1 5.40279376 -70.9569832614 -3.61E-01
4 Pulay/Filter0.20E+00 0.1 0.07875170 -70.9566096898 3.74E-04
5 Pulay/Filter0.20E+00 0.1 0.06961136 -70.9567543590 -1.45E-04
6 Pulay/Filter0.20E+00 0.1 0.00222977 -70.9567766478 -2.23E-05
7 Pulay/Filter0.20E+00 0.1 0.00005898 -70.9567763488 2.99E-07
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Bad condition number R_COND = 2.972E-17 (smaller than the machine *
* | working precision) *
* O/| *
* /| | *
* / \ common/mathlib.F:709 *
*******************************************************************************
===== Routine Calling Stack =====
6 pulay_mixing
5 gspace_mixing
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dft-filtermat/Si_bulk8-2.inp.out
FILTER_MAT_DIAG| Atomic matrix neighbor lists information:
FILTER_MAT_DIAG| Number of atomic matrices: 8
FILTER_MAT_DIAG| Average Max Min
FILTER_MAT_DIAG| N neighbors per atom: 8.0 8 8
Number of electrons: 32
Number of occupied orbitals: 16
Number of molecular orbitals: 32
Number of orbital functions: 104
Number of independent orbital functions: 104
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.191310 -3.618313869735
2 0.731569E-01 -3.691159009622
3 0.405574E-02 -3.699900512584
4 0.328704E-02 -3.699908407293
5 0.320845E-02 -3.699909118998
6 0.316809E-02 -3.699909477757
7 0.331859E-05 -3.699923449535
8 0.110258E-06 -3.699923449550
Energy components [Hartree] Total Energy :: -3.699923449550
Band Energy :: -1.012729790250
Kinetic Energy :: 1.397012768229
Potential Energy :: -5.096936217779
Virial (-V/T) :: 3.648453567279
Core Energy :: -5.703543362687
XC Energy :: -0.980691562795
Coulomb Energy :: 2.984311475932
Total Pseudopotential Energy :: -7.145739758819
Local Pseudopotential Energy :: -7.987908627736
Nonlocal Pseudopotential Energy :: 0.842168868918
Confinement :: 0.451836279031
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.378230 -10.292155
1 1 2.000 -0.128135 -3.486734
Total Electron Density at R=0: 0.000056
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
32 31.129 1.028
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Filter0.20E+00 0.1 46.67948737 -64.2158356909 -6.42E+01
2 Pulay/Filter0.20E+00 0.1 0.61777783 -70.5964229075 -6.38E+00
3 Pulay/Filter0.20E+00 0.1 5.40279376 -70.9569832614 -3.61E-01
4 Pulay/Filter0.20E+00 0.1 0.07875170 -70.9566096898 3.74E-04
5 Pulay/Filter0.20E+00 0.1 0.06961136 -70.9567543590 -1.45E-04
6 Pulay/Filter0.20E+00 0.1 0.00222977 -70.9567766478 -2.23E-05
7 Pulay/Filter0.20E+00 0.1 0.00005898 -70.9567763488 2.99E-07
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Bad condition number R_COND = 2.972E-17 (smaller than the machine *
* | working precision) *
* O/| *
* /| | *
* / \ common/mathlib.F:709 *
*******************************************************************************
===== Routine Calling Stack =====
6 pulay_mixing
5 gspace_mixing
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dft-filtermat/Si_bulk8-3.inp.out
FILTER_MAT_DIAG| Atomic matrix neighbor lists information:
FILTER_MAT_DIAG| Number of atomic matrices: 8
FILTER_MAT_DIAG| Average Max Min
FILTER_MAT_DIAG| N neighbors per atom: 8.0 8 8
Number of electrons: 32
Number of occupied orbitals: 16
Number of molecular orbitals: 32
Number of orbital functions: 104
Number of independent orbital functions: 104
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.191310 -3.618313869735
2 0.731569E-01 -3.691159009622
3 0.405574E-02 -3.699900512584
4 0.328704E-02 -3.699908407293
5 0.320845E-02 -3.699909118998
6 0.316809E-02 -3.699909477757
7 0.331859E-05 -3.699923449535
8 0.110258E-06 -3.699923449550
Energy components [Hartree] Total Energy :: -3.699923449550
Band Energy :: -1.012729790250
Kinetic Energy :: 1.397012768229
Potential Energy :: -5.096936217779
Virial (-V/T) :: 3.648453567279
Core Energy :: -5.703543362687
XC Energy :: -0.980691562795
Coulomb Energy :: 2.984311475932
Total Pseudopotential Energy :: -7.145739758819
Local Pseudopotential Energy :: -7.987908627736
Nonlocal Pseudopotential Energy :: 0.842168868918
Confinement :: 0.451836279031
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.378230 -10.292155
1 1 2.000 -0.128135 -3.486734
Total Electron Density at R=0: 0.000056
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
32 31.129 1.028
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Filter0.20E+00 0.1 46.67948649 -64.2158356909 -6.42E+01
2 Pulay/Filter0.20E+00 0.1 0.61777740 -70.5964229076 -6.38E+00
3 Pulay/Filter0.20E+00 0.1 5.40279378 -70.9569832679 -3.61E-01
4 Pulay/Filter0.20E+00 0.1 0.07875168 -70.9566096920 3.74E-04
5 Pulay/Filter0.20E+00 0.1 0.06961136 -70.9567543591 -1.45E-04
6 Pulay/Filter0.20E+00 0.1 0.00222977 -70.9567766478 -2.23E-05
7 Pulay/Filter0.20E+00 0.1 0.00005898 -70.9567763488 2.99E-07
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Bad condition number R_COND = 2.972E-17 (smaller than the machine *
* | working precision) *
* O/| *
* /| | *
* / \ common/mathlib.F:709 *
*******************************************************************************
===== Routine Calling Stack =====
6 pulay_mixing
5 gspace_mixing
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dft-filtermat/Si_bulk8-4.inp.out
FILTER_MAT_DIAG| Atomic matrix neighbor lists information:
FILTER_MAT_DIAG| Number of atomic matrices: 8
FILTER_MAT_DIAG| Average Max Min
FILTER_MAT_DIAG| N neighbors per atom: 8.0 8 8
Number of electrons: 32
Number of occupied orbitals: 16
Number of molecular orbitals: 32
Number of orbital functions: 104
Number of independent orbital functions: 104
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.191310 -3.618313869735
2 0.731569E-01 -3.691159009622
3 0.405574E-02 -3.699900512584
4 0.328704E-02 -3.699908407293
5 0.320845E-02 -3.699909118998
6 0.316809E-02 -3.699909477757
7 0.331859E-05 -3.699923449535
8 0.110258E-06 -3.699923449550
Energy components [Hartree] Total Energy :: -3.699923449550
Band Energy :: -1.012729790250
Kinetic Energy :: 1.397012768229
Potential Energy :: -5.096936217779
Virial (-V/T) :: 3.648453567279
Core Energy :: -5.703543362687
XC Energy :: -0.980691562795
Coulomb Energy :: 2.984311475932
Total Pseudopotential Energy :: -7.145739758819
Local Pseudopotential Energy :: -7.987908627736
Nonlocal Pseudopotential Energy :: 0.842168868918
Confinement :: 0.451836279031
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.378230 -10.292155
1 1 2.000 -0.128135 -3.486734
Total Electron Density at R=0: 0.000056
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
32 31.129 1.028
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Filter0.20E+00 0.1 46.67946603 -64.2158356909 -6.42E+01
2 Pulay/Filter0.20E+00 0.1 0.61775983 -70.5964228863 -6.38E+00
3 Pulay/Filter0.20E+00 0.1 5.40278622 -70.9569833719 -3.61E-01
4 Pulay/Filter0.20E+00 0.1 0.07875753 -70.9566097330 3.74E-04
5 Pulay/Filter0.20E+00 0.1 0.06961272 -70.9567543598 -1.45E-04
6 Pulay/Filter0.20E+00 0.1 0.00222969 -70.9567766477 -2.23E-05
7 Pulay/Filter0.20E+00 0.1 0.00005898 -70.9567763488 2.99E-07
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Bad condition number R_COND = 2.972E-17 (smaller than the machine *
* | working precision) *
* O/| *
* /| | *
* / \ common/mathlib.F:709 *
*******************************************************************************
===== Routine Calling Stack =====
6 pulay_mixing
5 gspace_mixing
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dft-filtermat/Si_bulk8-5.inp.out
Number of electrons: 32
Number of occupied orbitals: 16
Number of molecular orbitals: 32
Number of orbital functions: 104
Number of independent orbital functions: 104
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.191310 -3.618313869735
2 0.731569E-01 -3.691159009622
3 0.405574E-02 -3.699900512584
4 0.328704E-02 -3.699908407293
5 0.320845E-02 -3.699909118998
6 0.316809E-02 -3.699909477757
7 0.331859E-05 -3.699923449535
8 0.110258E-06 -3.699923449550
Energy components [Hartree] Total Energy :: -3.699923449550
Band Energy :: -1.012729790250
Kinetic Energy :: 1.397012768229
Potential Energy :: -5.096936217779
Virial (-V/T) :: 3.648453567279
Core Energy :: -5.703543362687
XC Energy :: -0.980691562795
Coulomb Energy :: 2.984311475932
Total Pseudopotential Energy :: -7.145739758819
Local Pseudopotential Energy :: -7.987908627736
Nonlocal Pseudopotential Energy :: 0.842168868918
Confinement :: 0.451836279031
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.378230 -10.292155
1 1 2.000 -0.128135 -3.486734
Total Electron Density at R=0: 0.000056
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
32 31.129 1.028
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*** WARNING in qs_fb_env_methods.F:711 :: Number of linearly dependent ***
*** filtered orbitals: 1 ***
1 NoMix/Filter0.20E+00 0.1 33.36052100 -64.2158356909 -6.42E+01
2 Pulay/Filter0.20E+00 0.1 13.19479741 -71.7932477377 -7.58E+00
3 Pulay/Filter0.20E+00 0.1 9.34752184 -71.4192056334 3.74E-01
4 Pulay/Filter0.20E+00 0.1 2.04383985 -71.1641051178 2.55E-01
5 Pulay/Filter0.20E+00 0.1 1.30884404 -71.0114175025 1.53E-01
6 Pulay/Filter0.20E+00 0.1 0.45961855 -70.9597020677 5.17E-02
7 Pulay/Filter0.20E+00 0.1 0.02723619 -70.9567595368 2.94E-03
8 Pulay/Filter0.20E+00 0.1 0.00029522 -70.9567865966 -2.71E-05
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Bad condition number R_COND = 1.924E-16 (smaller than the machine *
* | working precision) *
* O/| *
* /| | *
* / \ common/mathlib.F:709 *
*******************************************************************************
===== Routine Calling Stack =====
6 pulay_mixing
5 gspace_mixing
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-4/he-gapw-1.inp.out
Self energy of the core charge distribution: -5.64189583547756
Core Hamiltonian energy: 3.90081523070423
Hartree energy: 0.01343676836671
Exchange-correlation energy: -0.40843511461981
GAPW| Exc from hard and soft atomic rho1: -0.16040343740904
GAPW| local Eh = 1 center integrals: 1.27831212687126
Total energy: -1.01817026156422
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1.018170261564216
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 0.6844458124 0.6509639777
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 1 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 0.6844458124 0.6509639777
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.317992 0.180398 -0.199597 0.684446
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: 0.47806038937782
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 1 selected response functions out of 1 for spin 1
CURRENT| There is a total of 1 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.2218917914673747E+01
CURRENT| current_operators: CheckSum L_y = 0.2426322724259841E+01
CURRENT| current_operators: CheckSum L_z = 0.2404258476644050E+01
CURRENT| current_operators: CheckSum P_x = 0.3024468157897779E+01
CURRENT| current_operators: CheckSum P_y = 0.3024468157897779E+01
CURRENT| current_operators: CheckSum P_z = 0.3024468157897777E+01
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.3279963212 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-4/h2o-gapw-1.inp.out
GAPW| Exc from hard and soft atomic rho1: -4.89350506806544
GAPW| local Eh = 1 center integrals: -8.21350842852374
Total energy: -88.64864288881849
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -88.648642888818486
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 9.7468744809 7.6094792804
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 4 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 9.5566052103 7.5056283330
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 -1.231284 -1.239036 0.065517 1.059980
state 2 -1.820236 -0.963581 -0.023104 5.228295
state 3 0.002740 0.224793 0.000376 0.055460
state 4 0.041121 -0.198142 -0.560349 1.658454
state 5 0.902505 -1.042977 0.220399 1.554417
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -88.94967786240595
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 5 selected response functions out of 5 for spin 1
CURRENT| There is a total of 5 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.2019024648002656E+03
CURRENT| current_operators: CheckSum L_y = 0.2992097752294481E+03
CURRENT| current_operators: CheckSum L_z = 0.3916284669568749E+03
CURRENT| current_operators: CheckSum P_x = 0.2087303080166585E+02
CURRENT| current_operators: CheckSum P_y = 0.2042886101128393E+02
CURRENT| current_operators: CheckSum P_z = 0.2001985727241414E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0317523701 0.01
2 PCG F 0.12E+01 0.0281406538 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-4/ch4-gapw-1.inp.out
GAPW| Exc from hard and soft atomic rho1: -0.39024506147203
GAPW| local Eh = 1 center integrals: -14.42425579284971
Total energy: -52.20191550923677
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -52.201915509236770
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 27.8672326332 15.2213811375
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 23.4810838362 13.4420749579
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.554223 -0.254727 0.130984 1.179409
state 2 -0.600342 -0.060344 0.255300 1.318249
state 3 0.365303 1.731017 -1.240871 1.602773
state 4 0.346496 -2.248128 -1.327300 6.880092
state 5 -0.337121 -0.274780 1.201177 12.500562
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -44.44383503645050
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 5 selected response functions out of 5 for spin 1
CURRENT| There is a total of 5 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1317431164953607E+03
CURRENT| current_operators: CheckSum L_y = 0.8498968262830059E+02
CURRENT| current_operators: CheckSum L_z = 0.1073279010070548E+03
CURRENT| current_operators: CheckSum P_x = 0.5373388364423819E+01
CURRENT| current_operators: CheckSum P_y = 0.5370532044107192E+01
CURRENT| current_operators: CheckSum P_z = 0.5375778173501831E+01
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0559559471 0.01
2 PCG F 0.18E+01 0.1870886581 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-4/o2-gapw-uks-1.inp.out
Present Max. gradient = 8.449743895667701E-002
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 21.1528114041 17.1909083057
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 20.3145427090 15.9016645013
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 2 converged in 9 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 18.3968066553 13.5505744086
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.265548 0.083165 0.865206 2.453092
state 2 -0.345877 -0.125819 0.141279 2.123181
state 3 0.175963 -0.510268 1.172757 2.098297
state 4 -0.093306 0.479386 0.831628 1.029369
state 5 -0.085068 -0.124267 -0.522375 3.170712
state 6 0.196849 0.480116 -0.988813 2.188647
state 7 -0.285217 0.223420 1.310153 2.939280
state 8 0.491356 0.020413 -0.336772 3.265982
state 9 -0.243308 -0.235589 -1.598196 1.884250
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.067204 0.057855 -0.376857 4.775413
state 2 0.109248 -0.533612 1.132114 1.153581
state 3 0.532777 0.266019 -0.239682 1.482264
state 4 0.417995 0.033199 0.711613 6.029079
state 5 -0.260127 -0.070077 0.259258 1.895180
state 6 -0.199167 0.512175 1.035008 1.315337
state 7 -0.039361 -0.067802 1.662741 1.745952
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -86.54664526281650
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 9 selected response functions out of 9 for spin 1
CURRENT| There is a total of 9 (clustered) center(s) for spin 1
CURRENT| Compute 7 selected response functions out of 7 for spin 2
CURRENT| There is a total of 7 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1629772034194799E+04
CURRENT| current_operators: CheckSum L_y = 0.1621313028429770E+04
CURRENT| current_operators: CheckSum L_z = 0.6091033936631671E+03
CURRENT| current_operators: CheckSum P_x = 0.3006601188679451E+02
CURRENT| current_operators: CheckSum P_y = 0.3006601188679450E+02
CURRENT| current_operators: CheckSum P_z = 0.3081075946956298E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0016298209 0.02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-4/he-gapw-no-soft-1.inp.out :
CheckSum Shifts = : ref = 0.807283E-06 new = 0.805904E-06
relative error : 1.71112192e-03 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-4/c2h2_list-1.inp.out
Total energy: -85.35237089774468
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -85.352370897744677
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 22.2106170643 18.0958669061
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 6 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 18.6435096367 15.0379819112
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 -0.171248 -0.000885 -0.735046 5.931264
state 2 0.253684 -0.016033 0.800709 5.434779
state 3 0.117950 0.280307 0.015961 1.925150
state 4 0.032342 -0.430586 0.047380 1.872368
state 5 0.232797 -0.649799 1.413624 1.596778
state 6 -0.022839 0.000235 -1.127135 0.149772
state 7 0.204300 -0.722160 -0.914344 1.733400
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 5
Total energy ground state: -60.74102664717154
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 7 selected response functions out of 7 for spin 1
CURRENT| There is a total of 7 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.6282263791056405E+03
CURRENT| current_operators: CheckSum L_y = 0.6035087196026850E+03
CURRENT| current_operators: CheckSum L_z = 0.2748730075566094E+03
CURRENT| current_operators: CheckSum P_x = 0.2020204118428283E+02
CURRENT| current_operators: CheckSum P_y = 0.2020204118428283E+02
CURRENT| current_operators: CheckSum P_z = 0.2117939028611287E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0136495063 0.01
2 PCG F 0.13E+01 0.0175918654 0.01
3 PCG F 0.13E+01 0.0311724809 0.02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-4/no_list-1.inp.out
LOCALIZATION! loop did not converge within the maximum number of iterations.
Present Max. gradient = 1.313993306040368E-002
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 13.2900048319 10.7907362436
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.103519 0.035942 -2.314039 5.062170
state 2 -0.996096 0.808787 -1.139022 3.134837
state 3 0.232605 -1.216986 -1.071910 3.456274
state 4 0.005739 0.001507 -1.179140 0.078598
state 5 -0.097930 -0.609231 1.135334 1.281555
state 6 0.669345 0.265527 0.663200 3.309991
state 7 -0.422177 0.370007 1.032047 1.097799
state 8 -0.002430 0.004233 1.027968 0.067964
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.157161 -1.221304 -1.002024 3.510226
state 2 -0.872821 0.901135 -1.462354 3.043021
state 3 0.005325 0.001731 -1.178998 0.078310
state 4 0.006723 -0.634557 1.050686 1.323780
state 5 0.508265 0.353509 0.627595 3.560744
state 6 -0.491690 0.273769 0.920796 1.700281
state 7 -0.004957 0.004322 1.027024 0.073643
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 5
Total energy ground state: -163.22744220108959
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 8 selected response functions out of 8 for spin 1
CURRENT| There is a total of 8 (clustered) center(s) for spin 1
CURRENT| Compute 7 selected response functions out of 7 for spin 2
CURRENT| There is a total of 7 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.8720206024906224E+03
CURRENT| current_operators: CheckSum L_y = 0.8253963098111875E+03
CURRENT| current_operators: CheckSum L_z = 0.3045797439880000E+03
CURRENT| current_operators: CheckSum P_x = 0.1561382427428158E+02
CURRENT| current_operators: CheckSum P_y = 0.1561382427428158E+02
CURRENT| current_operators: CheckSum P_z = 0.1635178447930938E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0866244234 0.02
2 PCG F 0.36E+00 0.0265166463 0.03
3 PCG F 0.61E+00 0.0152506377 0.03
4 PCG F 0.50E+00 0.0073694433 0.04
5 PCG F 0.48E+01 0.1985683107 0.04
The linear solver didnt converge! Maximum number of iterations reached.
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-4/w2_3-selected-states-1.inp.out
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 87.8407337467 36.9211179551
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
LOCALIZATION! loop did not converge within the maximum number of iterations.
Present Max. gradient = 3.256934065324493E-002
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 34.3479576194 23.1387755802
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 -3.563371 -0.000455 -4.409333 0.057887
state 2 0.409013 0.971637 0.064729 2.386955
state 3 -0.400236 -0.024333 0.125138 0.550766
state 4 0.403379 -1.027858 0.147434 2.507517
state 5 -0.101145 0.005872 2.433337 3.775077
state 6 2.391429 -0.008083 -0.954523 4.064180
state 7 -4.049117 -2.195314 4.444636 4.015002
state 8 -4.651879 1.453435 3.663763 3.700305
state 9 -0.850154 -0.012287 -1.968071 10.704285
state 10 -3.434409 0.238891 -3.518311 2.585983
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_KINETIC
LINRES| EPS 1.0E-04
LINRES| MAX_ITER 10
Total energy ground state: -191.55980430668859
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used ATOM
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Radius for building the gauge 0.755890E+01
CURRENT| Orbital center used WANNIER
CURRENT| Compute 4 selected response functions out of 10 for spin 1
CURRENT| There is a total of 4 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.8299626940719538E+03
CURRENT| current_operators: CheckSum L_y = 0.1370680104071643E+04
CURRENT| current_operators: CheckSum L_z = 0.8010320164173114E+03
CURRENT| current_operators: CheckSum P_x = 0.1860876838220601E+02
CURRENT| current_operators: CheckSum P_y = 0.1868127466158805E+02
CURRENT| current_operators: CheckSum P_z = 0.1875710808873955E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0607107721 0.01
2 PCG F 0.43E+00 0.0193868077 0.01
3 PCG F 0.18E+00 0.0087697562 0.01
4 PCG F 0.11E+01 0.0207107405 0.01
5 PCG F 0.15E+00 0.0049306576 0.01
6 PCG F 0.69E+00 0.0181787107 0.02
7 PCG F 0.88E+00 0.0846603053 0.02
8 PCG F 0.15E+01 0.9796348470 0.02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-4/w2_3-selected-states-2.inp.out
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 87.8407337467 36.9211179551
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
LOCALIZATION! loop did not converge within the maximum number of iterations.
Present Max. gradient = 3.256934065324493E-002
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 34.3479576194 23.1387755802
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 -3.563371 -0.000455 -4.409333 0.057887
state 2 0.409013 0.971637 0.064729 2.386955
state 3 -0.400236 -0.024333 0.125138 0.550766
state 4 0.403379 -1.027858 0.147434 2.507517
state 5 -0.101145 0.005872 2.433337 3.775077
state 6 2.391429 -0.008083 -0.954523 4.064180
state 7 -4.049117 -2.195314 4.444636 4.015002
state 8 -4.651879 1.453435 3.663763 3.700305
state 9 -0.850154 -0.012287 -1.968071 10.704285
state 10 -3.434409 0.238891 -3.518311 2.585983
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_S_INVERSE
LINRES| EPS 1.0E-04
LINRES| MAX_ITER 10
Total energy ground state: -191.55980430668859
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used ATOM
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Radius for building the gauge 0.755890E+01
CURRENT| Orbital center used COMMON
CURRENT| Common center 0.000000 0.000000 0.000000
CURRENT| Compute 4 selected response functions out of 10 for spin 1
CURRENT| There is a total of 1 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.2196237029220896E+03
CURRENT| current_operators: CheckSum L_y = 0.3311859441184616E+03
CURRENT| current_operators: CheckSum L_z = 0.1493347322133697E+03
CURRENT| current_operators: CheckSum P_x = 0.1860876838220601E+02
CURRENT| current_operators: CheckSum P_y = 0.1868127466158805E+02
CURRENT| current_operators: CheckSum P_z = 0.1875710808873955E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.3500861585 0.01
2 PCG F 0.64E-01 0.0149464795 0.01
3 PCG F 0.48E+00 0.0255604168 0.01
4 PCG F 0.14E+00 0.0411457204 0.01
5 PCG F 0.11E+00 0.0298718292 0.01
6 PCG F 0.80E-01 0.0295997818 0.02
7 PCG F 0.66E-01 0.0157286812 0.02
8 PCG F 0.10E+00 0.0293149867 0.02
9 PCG F 0.44E+00 0.1169820937 0.02
10 PCG F 0.26E+00 0.2401381760 0.03
The linear solver didnt converge! Maximum number of iterations reached.
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-4/ch4-gapw-restart-1.inp.out
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 27.8672326332 15.2213811375
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 23.4810838362 13.4420749579
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.554223 -0.254727 0.130984 1.179409
state 2 -0.600342 -0.060344 0.255300 1.318249
state 3 0.365303 1.731017 -1.240871 1.602773
state 4 0.346496 -2.248128 -1.327300 6.880092
state 5 -0.337121 -0.274780 1.201177 12.500562
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -44.44383503645050
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 5 selected response functions out of 5 for spin 1
CURRENT| There is a total of 5 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1317431164953607E+03
CURRENT| current_operators: CheckSum L_y = 0.8498968262830059E+02
CURRENT| current_operators: CheckSum L_z = 0.1073279010070548E+03
CURRENT| current_operators: CheckSum P_x = 0.5373388364423819E+01
CURRENT| current_operators: CheckSum P_y = 0.5370532044107192E+01
CURRENT| current_operators: CheckSum P_z = 0.5375778173501831E+01
*** Self consistent optimization of the response wavefunctions ***
Restart file not available filename=<ch4-gapw-1-RESTART.lrRESTART-nmr_p.lr>
Restart file not available filename=<ch4-gapw-1-RESTART.lrRESTART-nmr_rxp.lr>
Restart file not available filename=<ch4-gapw-1-RESTART.lrRESTART-nmr_p.lr>
Restart file not available filename=<ch4-gapw-1-RESTART.lrRESTART-nmr_rxp.lr>
Restart file not available filename=<ch4-gapw-1-RESTART.lrRESTART-nmr_p.lr>
Restart file not available filename=<ch4-gapw-1-RESTART.lrRESTART-nmr_rxp.lr>
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0559559471 0.01
2 PCG F 0.18E+01 0.1870886581 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-4/o2-gapw-uks-restart-1.inp.out
--------------- Centers --------------- --- Spreads ---
state 1 0.265548 0.083165 0.865206 2.453092
state 2 -0.345877 -0.125819 0.141279 2.123181
state 3 0.175963 -0.510268 1.172757 2.098297
state 4 -0.093306 0.479386 0.831628 1.029369
state 5 -0.085068 -0.124267 -0.522375 3.170712
state 6 0.196849 0.480116 -0.988813 2.188647
state 7 -0.285217 0.223420 1.310153 2.939280
state 8 0.491356 0.020413 -0.336772 3.265982
state 9 -0.243308 -0.235589 -1.598196 1.884250
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.067204 0.057855 -0.376857 4.775413
state 2 0.109248 -0.533612 1.132114 1.153581
state 3 0.532777 0.266019 -0.239682 1.482264
state 4 0.417995 0.033199 0.711613 6.029079
state 5 -0.260127 -0.070077 0.259258 1.895180
state 6 -0.199167 0.512175 1.035008 1.315337
state 7 -0.039361 -0.067802 1.662741 1.745952
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -86.54664526281650
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 9 selected response functions out of 9 for spin 1
CURRENT| There is a total of 9 (clustered) center(s) for spin 1
CURRENT| Compute 7 selected response functions out of 7 for spin 2
CURRENT| There is a total of 7 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1629772034194799E+04
CURRENT| current_operators: CheckSum L_y = 0.1621313028429770E+04
CURRENT| current_operators: CheckSum L_z = 0.6091033936631671E+03
CURRENT| current_operators: CheckSum P_x = 0.3006601188679451E+02
CURRENT| current_operators: CheckSum P_y = 0.3006601188679450E+02
CURRENT| current_operators: CheckSum P_z = 0.3081075946956298E+02
*** Self consistent optimization of the response wavefunctions ***
Restart file not available filename=<o2-gapw-uks-1-RESTART.lrRESTART-nmr_p.lr>
Restart file not available filename=<o2-gapw-uks-1-RESTART.lrRESTART-nmr_rxp.lr>
Restart file not available filename=<o2-gapw-uks-1-RESTART.lrRESTART-nmr_p.lr>
Restart file not available filename=<o2-gapw-uks-1-RESTART.lrRESTART-nmr_rxp.lr>
Restart file not available filename=<o2-gapw-uks-1-RESTART.lrRESTART-nmr_p.lr>
Restart file not available filename=<o2-gapw-uks-1-RESTART.lrRESTART-nmr_rxp.lr>
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0016298209 0.02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-7/si8_pmix_otdiag.inp.out :
Total energy: : ref = -30.94979216408640 new = 1878645939.31502223014832
relative error : 1.00000002e+00 > numerical tolerance = 7e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-7/si8_broy_kry.inp.out :
Total energy: : ref = -31.065344498161199 new = 7.05044391151906
relative error : 5.40615441e+00 > numerical tolerance = 2e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-7/si8_broy_kry_r.inp.out :
Total energy: : ref = -31.065371268044029 new = 479719.05983169854153
relative error : 1.00006476e+00 > numerical tolerance = 3e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-7/H2O-meta-mindisp.inp.out :
POTENTIAL ENERGY : ref = -0.171442928644E+02 new = -0.411013652740E+02
relative error : 5.82877777e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-7/H2O-meta-mindisp2.inp.out :
POTENTIAL ENERGY : ref = -0.171500041399E+02 new = -0.410707295596E+02
relative error : 5.82427575e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-7/si8_broy_lsd.inp.out :
Total energy: : ref = -31.14863007675815 new = 69.77685553225395
relative error : 1.44640346e+00 > numerical tolerance = 7e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-7/md-01.inp.out :
POTENTIAL ENERGY : ref = -0.116386167908E+01 new = -0.445848141626E-01
relative error : 2.51044416e+01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-6/NaCl_fe.inp.out :
POTENTIAL ENERGY : ref = 0.127003379061E+01 new = 0.432055443686E+00
relative error : 1.93951577e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-6/water_3_ddist.inp.out :
POTENTIAL ENERGY : ref = 0.124331490580E-01 new = 0.167202626033E-02
relative error : 6.43597715e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-6/H2O-32_PME_distr.inp.out :
POTENTIAL ENERGY : ref = -0.611544181350E+00 new = -0.630401108957E+00
relative error : 2.99125864e-02 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-6/cf_genpot.inp.out :
POTENTIAL ENERGY : ref = -0.437747928494E+00 new = -0.442467582447E+00
relative error : 1.06666661e-02 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-6/water_3_ddist_g.inp.out :
POTENTIAL ENERGY : ref = 0.124331490580E-01 new = 0.167202626033E-02
relative error : 6.43597715e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-6/water_3_dist_g.inp.out :
POTENTIAL ENERGY : ref = -0.146090953012E-03 new = -0.900304983224E-02
relative error : 9.83773171e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-6/water_3_dist_centers.inp.out :
POTENTIAL ENERGY : ref = 0.123695356882E-03 new = -0.876025331940E-02
relative error : 1.01412007e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-6/water_3_dist_centers2.inp.out :
POTENTIAL ENERGY : ref = 0.111776817045E-02 new = -0.750343867294E-02
relative error : 1.14896746e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-6/water_3_dist_centers3.inp.out :
POTENTIAL ENERGY : ref = 0.396688628991E-02 new = -0.490086868493E-02
relative error : 1.80942513e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-6/cubane_15.inp.out :
Total Energy = : ref = 0.1143720633 new = 0.1137734864
relative error : 5.26112822e-03 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-6/cubane_0.inp.out :
Total Energy = : ref = 0.1143720633 new = 0.1137734864
relative error : 5.26112822e-03 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-6/uo2_buckmorse_nve.inp.out :
POTENTIAL ENERGY : ref = -0.507683890563E+02 new = -0.510308446326E+02
relative error : 5.14307725e-03 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-6/water_3_dist_xyz.inp.out :
POTENTIAL ENERGY : ref = 0.367836190353E-03 new = -0.843223473875E-02
relative error : 1.04362262e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_planar.inp.out :
Total energy: : ref = -21.074668777975461 new = -46.93741732932592
relative error : 5.51004934e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cuboidal.inp.out :
Total energy: : ref = -21.074670136724301 new = -46.93724682847140
relative error : 5.51003274e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical.inp.out :
Total energy: : ref = -21.074668222090018 new = -46.88062528975775
relative error : 5.50461025e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical_yaa_zaa.inp.out :
Total energy: : ref = -21.074386262302514 new = -32.92203964523134
relative error : 3.59869969e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-1-2/Ar_neumann.inp.out :
Total energy: : ref = -21.074532520129981 new = -46.14131897380675
relative error : 5.43261160e-01 > numerical tolerance = 4e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dft-vdw-corr-2/dftd3_t5.inp.out :
Dispersion energy: : ref = -0.00012095226817 new = -0.00007350316099
relative error : 6.45538322e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dft-vdw-corr-2/dftd3_t6.inp.out :
Total Energy = : ref = -84.2986351038 new = -154.8841217507
relative error : 4.55730942e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dft-vdw-corr-2/dftd3_t7.inp.out :
Total Energy = : ref = -84.2986244998 new = -154.8841124303
relative error : 4.55730977e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dft-vdw-corr-2/dftd3_t8.inp.out :
Dispersion energy: : ref = -0.00115782786021 new = -0.00118385230840
relative error : 2.19828504e-02 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dft-vdw-corr-2/dftd3_t11.inp.out :
Total Energy = : ref = -84.2986400085 new = -154.8841257538
relative error : 4.55730924e-01 > numerical tolerance = 2e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-sparsity/Ar-ref-1.inp.out :
Total energy: : ref = -41.93881704587663 new = -84.15694736731871
relative error : 5.01659478e-01 > numerical tolerance = 9e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-sparsity/Ar-ref-2.inp.out :
Total energy: : ref = -42.092631094615179 new = -85.86294222401992
relative error : 5.09769523e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-sparsity/Ar-ref-3.inp.out :
Total energy: : ref = -42.114889904700163 new = -79.76550412232659
relative error : 4.72016251e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-sparsity/Ar-ref-4.inp.out :
Total energy: : ref = -42.28547136845750 new = -89.10097088848559
relative error : 5.25420756e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-sparsity/Ar-ref-5.inp.out
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 2.16390 -19.955017876108
2 2.12144 -20.467037201883
3 0.332005E-01 -21.000858557687
4 0.165107E-02 -21.001011765553
5 0.881312E-03 -21.001012029267
6 0.604780E-03 -21.001012084836
7 0.300552E-05 -21.001012134267
8 0.247979E-08 -21.001012134268
Energy components [Hartree] Total Energy :: -21.001012134268
Band Energy :: -3.950732107021
Kinetic Energy :: 7.914079376965
Potential Energy :: -28.915091511232
Virial (-V/T) :: 3.653626673924
Core Energy :: -35.588740825246
XC Energy :: -3.564248844275
Coulomb Energy :: 18.151977535253
Total Pseudopotential Energy :: -43.551350793425
Local Pseudopotential Energy :: -48.024075912148
Nonlocal Pseudopotential Energy :: 4.472725118723
Confinement :: 0.485305912143
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.876834 -23.859873
1 1 6.000 -0.366177 -9.964190
Total Electron Density at R=0: 0.000864
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
16 15.999 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 68
*** WARNING in hfx_energy_potential.F:600 :: The Kohn Sham matrix is not ***
*** 100% occupied. This may result in incorrect Hartree-Fock results. Try ***
*** to decrease EPS_PGF_ORB and EPS_FILTER_MATRIX in the QS section. For ***
*** more information see FAQ: https://www.cp2k.org/faq:hfx_eps_warning ***
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 4222624
HFX_MEM_INFO| Number of sph. ERI's calculated: 57122
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 57122
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 2.15
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0
HFX_MEM_INFO| Size of buffers [MiB]: 0
HFX_MEM_INFO| Number of periodic image cells considered: 9
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 72
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
10 qs_ks_build_kohn_sham_matrix
9 rebuild_ks_matrix
8 qs_ks_update_qs_env
7 init_scf_loop
6 scf_env_do_scf
5 qs_energies
4 qs_forces
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-sparsity/Ar-ref-6.inp.out
Total number of electrons 18.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 6.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 2.16390 -19.955017876108
2 2.12144 -20.467037201883
3 0.332005E-01 -21.000858557687
4 0.165107E-02 -21.001011765553
5 0.881312E-03 -21.001012029267
6 0.604780E-03 -21.001012084836
7 0.300552E-05 -21.001012134267
8 0.247979E-08 -21.001012134268
Energy components [Hartree] Total Energy :: -21.001012134268
Band Energy :: -3.950732107021
Kinetic Energy :: 7.914079376965
Potential Energy :: -28.915091511232
Virial (-V/T) :: 3.653626673924
Core Energy :: -35.588740825246
XC Energy :: -3.564248844275
Coulomb Energy :: 18.151977535253
Total Pseudopotential Energy :: -43.551350793425
Local Pseudopotential Energy :: -48.024075912148
Nonlocal Pseudopotential Energy :: 4.472725118723
Confinement :: 0.485305912143
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.876834 -23.859873
1 1 6.000 -0.366177 -9.964190
Total Electron Density at R=0: 0.000864
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
16 15.999 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 67
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 10813600
HFX_MEM_INFO| Number of sph. ERI's calculated: 171366
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 171366
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 3.22
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0
HFX_MEM_INFO| Size of buffers [MiB]: 0
HFX_MEM_INFO| Number of periodic image cells considered: 9
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 72
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
10 qs_ks_build_kohn_sham_matrix
9 rebuild_ks_matrix
8 qs_ks_update_qs_env
7 init_scf_loop
6 scf_env_do_scf
5 qs_energies
4 qs_forces
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE.inp.out :
Total energy: : ref = -7.3693624812253598 new = -191.53282131195877
relative error : 9.61524284e-01 > numerical tolerance = 6e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp.out :
Total energy: : ref = -7.4008208037285002 new = -166.80679745616087
relative error : 9.55632379e-01 > numerical tolerance = 6e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-2/CH3-BP-CAUCHY.inp.out :
Total energy: : ref = -7.36936248122535 new = -62.15666954808228
relative error : 8.81438910e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-2/CH3-BP-CAUCHY_OT_OFF.inp.out :
Total energy: : ref = -7.4008208037285002 new = -180.77030736005861
relative error : 9.59059533e-01 > numerical tolerance = 6e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-2/CH4-BP-MO_DIAG.inp.out :
Total energy: : ref = -8.07859057532626 new = -97.88842960317737
relative error : 9.17471446e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-2/CH4-BP-MO_NO_DIAG.inp.out :
Total energy: : ref = -8.07859057532626 new = -97.88845866736537
relative error : 9.17471470e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-2/CH4-BP-NONE.inp.out :
Total energy: : ref = -8.07630758934361 new = -236.36169363207767
relative error : 9.65830726e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-double-hybrid-2/H2O_B2GPPLYP.inp.out
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
94 P_Mix/Diag. 0.40E+00 0.2 1074.75305021 151550.8669264179 1.10E+05
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
95 P_Mix/Diag. 0.40E+00 0.2 1581.86728824 32954.7137762781 -1.19E+05
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
96 P_Mix/Diag. 0.40E+00 0.2 1276.36201941 189086.3691002859 1.56E+05
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
97 P_Mix/Diag. 0.40E+00 0.2 1330.19989631 35147.7842532273 -1.54E+05
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
98 P_Mix/Diag. 0.40E+00 0.2 1297.51901213 185951.7539750580 1.51E+05
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
99 P_Mix/Diag. 0.40E+00 0.2 1476.58896574 37345.4059384009 -1.49E+05
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
100 P_Mix/Diag. 0.40E+00 0.2 1370.34876187 201552.9957105665 1.64E+05
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: -756.0674344417 -746.0674344417
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -856.8463673421 -856.4911645412
Total Rho_soft + Rho1_hard - Rho1_soft -756.4226372426
Total charge density (r-space): -746.4226372426
Total Rho_soft + Rho0_soft (g-space): -746.4226373286
Overlap energy of the core charge distribution: 0.00000010767643
Self energy of the core charge distribution: -75.73106814560732
Core Hamiltonian energy: 54.26072964421644
Hartree energy: 202272.14350154832937
Exchange-correlation energy: -688.33788916545132
Hartree-Fock Exchange energy: -0.74767712437637
GAPW| Exc from hard and soft atomic rho1: -0.23418983303831
GAPW| local Eh = 1 center integrals: -8.35769646530935
Total energy: 201552.99571056646528
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 O 1 5.921070 2.078930
2 H 2 2.068116 -1.068116
3 H 2 2.010815 -1.010815
# Total charge 10.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 O 1 8.000 ******** 1073.217
2 H 2 1.000 -219.764 220.764
3 H 2 1.000 -222.076 223.076
Total Charge 1517.058
!-----------------------------------------------------------------------------!
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF not converged: not possible to run MP2 *
* | *
* O/| *
* /| | *
* / \ mp2.F:177 *
*******************************************************************************
===== Routine Calling Stack =====
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-double-hybrid-2/H2O_DSD-BLYP.inp.out
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
94 P_Mix/Diag. 0.40E+00 0.2 800.93235899 11186.7369307093 -2.52E+04
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
95 P_Mix/Diag. 0.40E+00 0.2 740.81849337 18059.4489449536 6.87E+03
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
96 P_Mix/Diag. 0.40E+00 0.2 1749.62206558 4017.3390705044 -1.40E+04
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
97 P_Mix/Diag. 0.40E+00 0.2 1054.55524456 152483.5968985897 1.48E+05
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
98 P_Mix/Diag. 0.40E+00 0.2 1620.93728941 28570.6417898383 -1.24E+05
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
99 P_Mix/Diag. 0.40E+00 0.2 1280.73635737 194101.5723729058 1.66E+05
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
100 P_Mix/Diag. 0.40E+00 0.2 658.01896209 35026.1306903084 -1.59E+05
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: 141.7981011554 151.7981011554
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -836.3099736420 -835.8644597805
Total Rho_soft + Rho1_hard - Rho1_soft 141.3525872939
Total charge density (r-space): 151.3525872939
Total Rho_soft + Rho0_soft (g-space): 151.3525872060
Overlap energy of the core charge distribution: 0.00000010767643
Self energy of the core charge distribution: -75.73106814560732
Core Hamiltonian energy: 59.23436778456698
Hartree energy: 35221.89718246953998
Exchange-correlation energy: -169.82495562937902
Hartree-Fock Exchange energy: -0.96877972935767
GAPW| Exc from hard and soft atomic rho1: -0.24533590821989
GAPW| local Eh = 1 center integrals: -8.23072064081316
Total energy: 35026.13069030839688
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 O 1 5.710136 2.289864
2 H 2 2.166171 -1.166171
3 H 2 2.123694 -1.123694
# Total charge 10.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 O 1 8.000 1328.802 ********
2 H 2 1.000 77.970 -76.970
3 H 2 1.000 76.604 -75.604
Total Charge ********
!-----------------------------------------------------------------------------!
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF not converged: not possible to run MP2 *
* | *
* O/| *
* /| | *
* / \ mp2.F:177 *
*******************************************************************************
===== Routine Calling Stack =====
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-1/H2-big-1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -27.808422055041142 new = -51.235177820400779
relative error : 4.57239669e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-1/H2-big-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -27.808422055528268 new = -51.235177811160163
relative error : 4.57239669e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-1/H2-big-3.inp.out :
ENERGY| Total FORCE_EVAL : ref = -27.808586398678841 new = -51.235721905038389
relative error : 4.57242225e-01 > numerical tolerance = 7e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-1/H2-big-4.inp.out :
ENERGY| Total FORCE_EVAL : ref = -27.809113704800708 new = -51.234568572980130
relative error : 4.57219716e-01 > numerical tolerance = 6e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-1/H2-big-5.inp.out :
ENERGY| Total FORCE_EVAL : ref = -18.233645147453636 new = -37.786589893368010
relative error : 5.17457246e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-1/H2-big-6.inp.out :
ENERGY| Total FORCE_EVAL : ref = -18.233645147453636 new = -37.786589893368010
relative error : 5.17457246e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-1/H2-big-7.inp.out :
ENERGY| Total FORCE_EVAL : ref = -27.808422055041142 new = -51.235177820400772
relative error : 4.57239669e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-1/H2-big-8.inp.out :
ENERGY| Total FORCE_EVAL : ref = -27.808422055041142 new = -51.235177820400779
relative error : 4.57239669e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-1/H2-big-9.inp.out :
ENERGY| Total FORCE_EVAL : ref = -27.808395635731472 new = -51.236901546914112
relative error : 4.57258445e-01 > numerical tolerance = 2e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-1/H2-big-10.inp.out :
ENERGY| Total FORCE_EVAL : ref = -27.86156878152865 new = -51.341428960733580
relative error : 4.57327750e-01 > numerical tolerance = 3e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-1/H2-big-11.inp.out :
ENERGY| Total FORCE_EVAL : ref = -27.861528192732166 new = -51.341173599087853
relative error : 4.57325841e-01 > numerical tolerance = 3e-06
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-1/H2-big-12.inp.out :
ENERGY| Total FORCE_EVAL : ref = -27.808422055041142 new = -51.235177820400779
relative error : 4.57239669e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-1/H2-big-nimages.inp.out :
ENERGY| Total FORCE_EVAL : ref = -27.808422055041149 new = -51.235177820400779
relative error : 4.57239669e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -32.574187802183182 new = -32.580663865347923
relative error : 1.98770141e-04 > numerical tolerance = 1e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -32.566468033113225 new = -32.573033161949262
relative error : 2.01551044e-04 > numerical tolerance = 1e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-3.inp.out :
ENERGY| Total FORCE_EVAL : ref = -65.156509552561261 new = -65.166250446035747
relative error : 1.49477581e-04 > numerical tolerance = 1e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-dm/CH3-BP-McWeeny.inp.out :
Total energy: : ref = -7.3693624735813898 new = -62.20612591654675
relative error : 8.81533171e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-dm/CH3-BP-NONE_DM.inp.out :
Total energy: : ref = -7.3678498912252897 new = -31.49211089556393
relative error : 7.66041409e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-dm/CH3-BP-NONE_DM_OT_OFF.inp.out :
Total energy: : ref = -7.3980478715044704 new = -180.51427229561492
relative error : 9.59016826e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-dm/CH4-BP-NONE_DM.inp.out :
Total energy: : ref = -8.0763075893434699 new = -236.36169371498710
relative error : 9.65830726e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-dm/CH4-BP-NONE_DM_OT_OFF.inp.out :
Total energy: : ref = -8.0771213536441095 new = -916.02503712331247
relative error : 9.91182423e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-dm/2H2O-BLOCKED-NONE_DM.inp.out :
Total energy: : ref = -34.077034488245907 new = -68.56015560974842
relative error : 5.02961535e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-dm/H2+-BLOCKED-NONE_DM.inp.out :
Total energy: : ref = -0.45795647554813002 new = -3.57919343597291
relative error : 8.72050370e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-extrap/extrap-1.inp.out :
Total energy: : ref = -34.297439482884457 new = -88.00894308132335
relative error : 6.10295974e-01 > numerical tolerance = 7e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-extrap/extrap-2.inp.out :
Total energy: : ref = -34.29743973262724 new = -87.32205337199717
relative error : 6.07230494e-01 > numerical tolerance = 7e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-extrap/extrap-3.inp.out :
Total energy: : ref = -34.29743973259221 new = -88.51008957943907
relative error : 6.12502485e-01 > numerical tolerance = 7e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-extrap/extrap-4.inp.out :
Total energy: : ref = -23.968203720587439 new = -87.29593818830811
relative error : 7.25437355e-01 > numerical tolerance = 4e-06
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-extrap/extrap-5.inp.out :
Total energy: : ref = -34.29743973259221 new = -88.51008957943907
relative error : 6.12502485e-01 > numerical tolerance = 7e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-extrap/extrap-6.inp.out :
Total energy: : ref = -34.29743996643133 new = -88.51008841678625
relative error : 6.12502478e-01 > numerical tolerance = 7e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-extrap/extrap-7.inp.out :
Total energy: : ref = -24.76644638274723 new = -88.60235542608962
relative error : 7.20476434e-01 > numerical tolerance = 6e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-extrap/extrap-8.inp.out :
Total energy: : ref = -34.29743818524954 new = -87.32205148044632
relative error : 6.07230504e-01 > numerical tolerance = 7e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-extrap/extrap-9.inp.out :
Total energy: : ref = -34.297439690709957 new = -88.51009172100156
relative error : 6.12502495e-01 > numerical tolerance = 7e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-extrap/extrap-10.inp.out :
Total energy: : ref = -34.29743973259221 new = -88.51008957943907
relative error : 6.12502485e-01 > numerical tolerance = 7e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-extrap/extrap-1-far.inp.out :
Total energy: : ref = -34.037891375210037 new = -118.87637548674084
relative error : 7.13669842e-01 > numerical tolerance = 4e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-extrap/extrap-2-far.inp.out :
Total energy: : ref = -34.037891355615457 new = -118.87637616198052
relative error : 7.13669844e-01 > numerical tolerance = 4e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-extrap/extrap-3-far.inp.out :
Total energy: : ref = -34.03789135566709 new = -118.87637410367114
relative error : 7.13669839e-01 > numerical tolerance = 4e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-extrap/extrap-4-far.inp.out :
Total energy: : ref = -34.037891355665508 new = -118.87637501368104
relative error : 7.13669841e-01 > numerical tolerance = 4e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-extrap/extrap-5-far.inp.out :
Total energy: : ref = -34.03789135566709 new = -118.87637410367131
relative error : 7.13669839e-01 > numerical tolerance = 4e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-extrap/extrap-6-far.inp.out :
Total energy: : ref = -34.03789123925006 new = -118.87637160507973
relative error : 7.13669834e-01 > numerical tolerance = 4e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-extrap/extrap-7-far.inp.out :
Total energy: : ref = -34.037891330267698 new = -118.72856310809823
relative error : 7.13313373e-01 > numerical tolerance = 4e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-extrap/extrap-8-far.inp.out :
Total energy: : ref = -34.037891355666268 new = -118.87637407423938
relative error : 7.13669839e-01 > numerical tolerance = 4e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-extrap/extrap-9-far.inp.out :
Total energy: : ref = -34.037891566935699 new = -118.87637018772402
relative error : 7.13669828e-01 > numerical tolerance = 4e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-extrap/extrap-10-far.inp.out :
Total energy: : ref = -34.03789135566709 new = -118.87637410367117
relative error : 7.13669839e-01 > numerical tolerance = 4e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp.out
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
94 P_Mix/Diag. 0.40E+00 0.2 1164.81535995 124617.0296363860 8.85E+04
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
95 P_Mix/Diag. 0.40E+00 0.2 1598.97419110 38120.6302581006 -8.65E+04
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
96 P_Mix/Diag. 0.40E+00 0.2 1339.66189972 193275.8032152884 1.55E+05
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
97 P_Mix/Diag. 0.40E+00 0.2 1251.97824585 38651.9411579219 -1.55E+05
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
98 P_Mix/Diag. 0.40E+00 0.2 1304.71502003 178582.7891005430 1.40E+05
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
99 P_Mix/Diag. 0.40E+00 0.2 1356.03405405 38946.0998966956 -1.40E+05
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
100 P_Mix/Diag. 0.40E+00 0.2 1325.25827992 183477.9663862076 1.45E+05
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: -734.0433472981 -724.0433472981
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -857.4203727116 -857.0926552514
Total Rho_soft + Rho1_hard - Rho1_soft -734.3710647583
Total charge density (r-space): -724.3710647583
Total Rho_soft + Rho0_soft (g-space): -724.3710648308
Overlap energy of the core charge distribution: 0.00000010767643
Self energy of the core charge distribution: -75.73106814560732
Core Hamiltonian energy: 50.45480208032791
Hartree energy: 184377.93548892744002
Exchange-correlation energy: -865.75954695278881
Hartree-Fock Exchange energy: -0.57617660921668
Dispersion energy: -0.00000408399923
GAPW| Exc from hard and soft atomic rho1: -0.26307814219984
GAPW| local Eh = 1 center integrals: -8.09403097401992
Total energy: 183477.96638620764134
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 O 1 5.912088 2.087912
2 H 2 2.052195 -1.052195
3 H 2 2.035718 -1.035718
# Total charge 10.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 O 1 8.000 ******** 1073.864
2 H 2 1.000 -221.414 222.414
3 H 2 1.000 -221.724 222.724
Total Charge 1519.002
!-----------------------------------------------------------------------------!
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF not converged: not possible to run MP2 *
* | *
* O/| *
* /| | *
* / \ mp2.F:177 *
*******************************************************************************
===== Routine Calling Stack =====
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-double-hybrid-3/CH3_B2PLYP_allelec.inp.out
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
95 DIIS/Diag. 0.89E-03 0.2 0.00072004 -56.9232892278 -2.03E-04
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
96 DIIS/Diag. 0.74E-03 0.2 0.00639152 -56.9232565956 3.26E-05
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
97 DIIS/Diag. 0.31E-03 0.2 0.00633638 -56.9233233611 -6.68E-05
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
98 DIIS/Diag. 0.66E-03 0.2 0.00963710 -56.9229220607 4.01E-04
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
99 DIIS/Diag. 0.47E-03 0.2 0.00534153 -56.9235622015 -6.40E-04
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
100 DIIS/Diag. 0.33E-03 0.2 0.00659472 -56.9238644749 -3.02E-04
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: -0.1414966466 8.8585033534
Core density on regular grids: 9.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -51.4099693341 -49.6769883932
Total Rho_soft + Rho1_hard - Rho1_soft -1.8744775875
Total charge density (r-space): 7.1255224125
Total Rho_soft + Rho0_soft (g-space): -6.3572328256
Overlap energy of the core charge distribution: 0.00000097890369
Self energy of the core charge distribution: -33.34416849565939
Core Hamiltonian energy: -10.86511502437529
Hartree energy: -0.00005140103231
Exchange-correlation energy: -0.33784491422088
Hartree-Fock Exchange energy: -2.11719475558964
GAPW| Exc from hard and soft atomic rho1: -1.52956589090664
GAPW| local Eh = 1 center integrals: -8.72992497205826
Total energy: -56.92386447493872
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
Integrated absolute spin density : 4.5494002224
Ideal and single determinant S**2 : 0.750000 0.759524
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 C 1 -0.493941 -2.328254 8.822196 1.834313
2 H 2 1.768333 2.037245 -2.805578 -0.268912
3 H 2 1.862330 2.147511 -3.009841 -0.285182
4 H 2 1.863279 2.143498 -3.006777 -0.280219
# Total charge and spin 5.000000 4.000000 0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 C 1 6.000 0.865 0.864 0.001 4.270
2 H 2 1.000 0.000 0.000 0.000 1.000
3 H 2 1.000 0.000 0.000 -0.000 1.000
4 H 2 1.000 0.000 0.000 -0.000 0.999
Total Charge 7.269
!-----------------------------------------------------------------------------!
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF not converged: not possible to run MP2 *
* | *
* O/| *
* /| | *
* / \ mp2.F:177 *
*******************************************************************************
===== Routine Calling Stack =====
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cuboidal.inp.out :
Total energy: : ref = -17.236312337102493 new = -44.80684909209696
relative error : 6.15319696e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cylindrical.inp.out :
Total energy: : ref = -17.321934129607691 new = -46.31776450804367
relative error : 6.26019642e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-2/H2O-meta_kinds.inp.out :
Total energy: : ref = -17.161666748413939 new = -14.57532097291773
relative error : 1.77446917e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-2/H2O-meta.inp.out :
Total energy: : ref = -17.16168353864566 new = -14.86600837900859
relative error : 1.54424449e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-2/H2O-meta_res0.inp.out :
Total energy: : ref = -17.161737741363542 new = -2.12620059363113
relative error : 7.07155157e+00 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-2/H2O-meta_res1.inp.out :
Total energy: : ref = -17.162007590211889 new = -6.13954073115340
relative error : 1.79532433e+00 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-2/H2O-meta_res2.inp.out :
Total energy: : ref = -17.16019189138901 new = -15.17560950838782
relative error : 1.30774476e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-2/H2O-meta_res3.inp.out :
Total energy: : ref = -17.16211383661781 new = -15.58509364845217
relative error : 1.01187726e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-2/H2O-tpss.inp.out :
Total energy: : ref = -34.47564039699695 new = -36.79006404009690
relative error : 6.29089322e-02 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-2/H2O-tpss_new.inp.out :
Total energy: : ref = -34.47564039699695 new = -36.79006404009690
relative error : 6.29089322e-02 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-2/H2O-meta_coord.inp.out :
POTENTIAL ENERGY : ref = -0.171568202244E+02 new = -0.199959793821E+02
relative error : 1.41986502e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-2/H2O-meta_coord_1.inp.out :
POTENTIAL ENERGY : ref = -0.171612333222E+02 new = -0.844978754751E+01
relative error : 1.03096625e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-2/H2O-meta_coord_2.inp.out :
POTENTIAL ENERGY : ref = -0.171568200698E+02 new = -0.191335729531E+02
relative error : 1.03313317e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-epr-1/NO2-EPR-1.inp.out
CRAZY| 9 885.480162444003 0.7339E-01 0.2215E-02 0.2000E+00
CRAZY| 10 885.480122908359 0.2569E-01 0.8641E-03 0.2000E+00
Crazy Wannier localization not converged after 10
iterations, switching to jacobi rotations
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 2 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 28.2428240060 22.4294733041
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 1.950866 -0.326175 -1.826773 7.950003
state 2 -0.663497 -0.285402 0.214523 4.077331
state 3 1.117809 0.393406 -1.115150 4.152760
state 4 0.142719 -0.849521 0.094512 1.560732
state 5 0.922437 -0.362914 -0.712016 3.295262
state 6 -0.077179 0.357950 -0.397863 1.889706
state 7 0.034110 0.212311 1.896577 4.789759
state 8 0.526867 0.061327 0.285183 2.012947
state 9 0.375127 1.041994 -0.041851 2.168117
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 1.949327 -0.344704 -1.807833 7.750777
state 2 -0.629632 -0.307274 0.194933 4.023548
state 3 1.036637 0.095045 -1.080342 3.978567
state 4 0.142022 -0.843512 0.082409 1.543750
state 5 -0.073839 0.382243 -0.432970 1.899753
state 6 0.025058 0.207625 1.886459 4.741209
state 7 0.566273 0.043249 0.250195 2.137128
state 8 0.381461 1.048486 -0.044491 2.168093
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 5
Total energy ground state: -27.86338569138085
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 9 selected response functions out of 9 for spin 1
CURRENT| There is a total of 9 (clustered) center(s) for spin 1
CURRENT| Compute 8 selected response functions out of 8 for spin 2
CURRENT| There is a total of 8 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.2600455725974829E+04
CURRENT| current_operators: CheckSum L_y = 0.2950148309243292E+04
CURRENT| current_operators: CheckSum L_z = 0.1552943491920992E+04
CURRENT| current_operators: CheckSum P_x = 0.2312931323212460E+02
CURRENT| current_operators: CheckSum P_y = 0.2288029751994202E+02
CURRENT| current_operators: CheckSum P_z = 0.2369598687351127E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0603816197 0.02
2 PCG F 0.86E+00 0.0938443719 0.03
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-epr-1/NO2-EPR-2.inp.out
CRAZY| 9 876.599149184953 0.5994E-01 0.1966E-02 0.2000E+00
CRAZY| 10 876.599117151135 0.2433E-01 0.8056E-03 0.2000E+00
Crazy Wannier localization not converged after 10
iterations, switching to jacobi rotations
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 2 converged in 4 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 27.7917021948 22.2045148456
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 1.931575 -0.331218 -1.802894 7.666506
state 2 -0.670236 -0.293587 0.215569 4.075864
state 3 0.851528 -0.310361 -0.497365 3.305413
state 4 0.147747 -0.851234 0.098482 1.587087
state 5 1.070989 0.344020 -1.110237 4.241413
state 6 -0.086525 0.362617 -0.406946 1.873267
state 7 0.040504 0.211786 1.914632 4.840974
state 8 0.475084 0.066535 0.323665 1.991939
state 9 0.381892 1.039295 -0.043734 2.178386
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 1.924572 -0.327318 -1.787442 7.447249
state 2 -0.633907 -0.313313 0.193790 4.041244
state 3 1.024701 0.076357 -1.045430 3.907951
state 4 0.144938 -0.833988 0.073934 1.547282
state 5 -0.085994 0.380926 -0.433513 1.851205
state 6 0.028342 0.207189 1.899134 4.760214
state 7 0.539389 0.050779 0.273111 2.051325
state 8 0.390995 1.045881 -0.047410 2.185232
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 5
Total energy ground state: -28.12556893509616
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 9 selected response functions out of 9 for spin 1
CURRENT| There is a total of 9 (clustered) center(s) for spin 1
CURRENT| Compute 8 selected response functions out of 8 for spin 2
CURRENT| There is a total of 8 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.2584096361111042E+04
CURRENT| current_operators: CheckSum L_y = 0.2931299285578375E+04
CURRENT| current_operators: CheckSum L_z = 0.1545496710806169E+04
CURRENT| current_operators: CheckSum P_x = 0.2312931323212460E+02
CURRENT| current_operators: CheckSum P_y = 0.2288029751994202E+02
CURRENT| current_operators: CheckSum P_z = 0.2369598687351127E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0549641613 0.03
2 PCG F 0.91E+00 0.0769975062 0.03
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-epr-1/NO2-EPR-3.inp.out
--------------- Centers --------------- --- Spreads ---
state 1 0.310619 -1.298656 0.108091 3.223993
state 2 1.648167 -0.000053 -1.578802 0.055850
state 3 -0.278034 -0.035580 -0.197329 0.975264
state 4 -0.090159 -0.388802 2.415456 0.661357
state 5 0.565010 -0.019369 -0.557459 0.939347
state 6 0.009190 0.104126 -0.013008 0.830235
state 7 0.017545 -0.040383 0.008771 0.197521
state 8 0.160702 1.348736 0.012405 3.168446
state 9 -0.252391 0.274485 2.444747 0.617393
state 10 0.000262 -0.001040 2.281584 0.058571
state 11 -0.061327 0.002342 1.315248 1.032413
state 12 0.387767 0.087834 2.376355 0.618071
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.290158 -1.307125 0.098585 3.215081
state 2 1.648096 -0.000033 -1.578783 0.055841
state 3 -0.000619 -0.087970 -0.002568 0.370865
state 4 -0.370425 0.008551 2.290083 0.838886
state 5 0.590261 -0.013966 -0.467361 0.976498
state 6 0.008333 0.113445 -0.007196 0.614204
state 7 0.169947 1.344312 0.016037 3.186929
state 8 0.157696 -0.375857 2.424966 0.689938
state 9 0.035625 -0.000617 1.295499 1.077313
state 10 0.000747 -0.001041 2.281491 0.058809
state 11 0.173708 0.346850 2.432857 0.629294
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 5
Total energy ground state: -166.01411725211781
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 12 selected response functions out of 12 for spin 1
CURRENT| There is a total of 12 (clustered) center(s) for spin 1
CURRENT| Compute 11 selected response functions out of 11 for spin 2
CURRENT| There is a total of 11 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.3346061450236518E+04
CURRENT| current_operators: CheckSum L_y = 0.3759217302040733E+04
CURRENT| current_operators: CheckSum L_z = 0.1165076585032032E+04
CURRENT| current_operators: CheckSum P_x = 0.2515222557900287E+02
CURRENT| current_operators: CheckSum P_y = 0.2479604011752352E+02
CURRENT| current_operators: CheckSum P_z = 0.2584085906959402E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0424836362 0.03
2 PCG F 0.59E+00 0.0134771610 0.03
3 PCG F 0.92E+00 0.0123687359 0.04
4 PCG F 0.25E+01 0.0361146737 0.04
5 PCG F 0.13E+01 0.1451543343 0.05
The linear solver didnt converge! Maximum number of iterations reached.
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-epr-1/NO2-EPR-keys-1.inp.out
CRAZY| 9 885.494550783493 0.7367E-01 0.2223E-02 0.2000E+00
CRAZY| 10 885.494511015062 0.2575E-01 0.8668E-03 0.2000E+00
Crazy Wannier localization not converged after 10
iterations, switching to jacobi rotations
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 2 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 28.2441444325 22.4298377576
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 1.950979 -0.326648 -1.827076 7.950755
state 2 -0.663519 -0.285492 0.214305 4.077518
state 3 1.116427 0.392512 -1.115731 4.157853
state 4 0.142772 -0.849547 0.094469 1.560979
state 5 0.921523 -0.361657 -0.706852 3.297114
state 6 -0.077447 0.357950 -0.397567 1.889283
state 7 0.034118 0.212276 1.897047 4.791618
state 8 0.525817 0.061531 0.286276 2.012980
state 9 0.375001 1.042041 -0.041878 2.168346
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 1.949375 -0.344755 -1.808252 7.751650
state 2 -0.629641 -0.307223 0.194918 4.023900
state 3 1.036727 0.094845 -1.079964 3.979718
state 4 0.142036 -0.843383 0.082229 1.543786
state 5 -0.074102 0.382241 -0.432934 1.898634
state 6 0.025043 0.207595 1.886714 4.742018
state 7 0.565861 0.043445 0.250629 2.136124
state 8 0.381401 1.048533 -0.044550 2.168315
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 5
Total energy ground state: -27.84542950011709
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 9 selected response functions out of 9 for spin 1
CURRENT| There is a total of 9 (clustered) center(s) for spin 1
CURRENT| Compute 8 selected response functions out of 8 for spin 2
CURRENT| There is a total of 8 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.2600314742936971E+04
CURRENT| current_operators: CheckSum L_y = 0.2950020012719467E+04
CURRENT| current_operators: CheckSum L_z = 0.1552889935965648E+04
CURRENT| current_operators: CheckSum P_x = 0.2312931323212460E+02
CURRENT| current_operators: CheckSum P_y = 0.2288029751994202E+02
CURRENT| current_operators: CheckSum P_z = 0.2369598687351127E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0603317069 0.02
2 PCG F 0.86E+00 0.0935463995 0.03
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-epr-1/H2Om.inp.out
*******************************************************************************
1 1.58778 -73.519177118449
2 2.41033 -73.424682355006
3 0.979824E-01 -74.453452301597
4 0.972130E-02 -74.455265445306
5 0.468639E-03 -74.455282132212
6 0.189433E-04 -74.455282169006
7 0.416747E-05 -74.455282169067
8 0.339380E-06 -74.455282169070
Energy components [Hartree] Total Energy :: -74.455282169070
Band Energy :: -40.580854153833
Kinetic Energy :: 74.015253053589
Potential Energy :: -148.470535222659
Virial (-V/T) :: 2.005945113978
Core Energy :: -103.034415132460
XC Energy :: -7.765756279642
Coulomb Energy :: 36.344889243032
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -18.758095 -510.433717
2 0 2.000 -0.865849 -23.560937
1 1 4.000 -0.333242 -9.067973
Total Electron Density at R=0: 289.681059
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.564532E-02 -0.441912964214
2 0.627945E-03 -0.441944402011
3 0.419759E-06 -0.441944795408
Energy components [Hartree] Total Energy :: -0.441944795408
Band Energy :: -0.219236692484
Kinetic Energy :: 0.451617762603
Potential Energy :: -0.893562558011
Virial (-V/T) :: 1.978581517389
Core Energy :: -0.496217391297
XC Energy :: -0.241783735371
Coulomb Energy :: 0.296056331260
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.219237 -5.965734
Total Electron Density at R=0: 0.270542
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
5 5.000 1.000
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
4 5.000 0.800
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-4/acn.inp.out :
POTENTIAL ENERGY : ref = -0.188181595734E+00 new = -0.642798254993E+00
relative error : 7.07246256e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-4/ethene-no-restraint.inp.out :
POTENTIAL ENERGY : ref = 0.00080042617086399995 new = 0.800426170861E-03
relative error : 3.74798766e-12 > numerical tolerance = 2e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-4/ethene-ck-restraint.inp.out :
POTENTIAL ENERGY : ref = 0.00080042617086399995 new = 0.800426170861E-03
relative error : 3.74798766e-12 > numerical tolerance = 2e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-4/acn_respa.inp.out :
POTENTIAL ENERGY : ref = -0.161228239673E+00 new = -0.613464733040E+00
relative error : 7.37184175e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-3/al2o3.inp.out :
POTENTIAL ENERGY : ref = -0.281494799779E+03 new = -0.281587855015E+03
relative error : 3.30466085e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-3/al2o3-res.inp.out :
POTENTIAL ENERGY : ref = -0.281518554272E+03 new = -0.281593186916E+03
relative error : 2.65037108e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-3/NaCl.inp.out :
POTENTIAL ENERGY : ref = -0.754271873807E+02 new = -0.793462490319E+02
relative error : 4.93918956e-02 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-3/NaCl-H2O.inp.out :
POTENTIAL ENERGY : ref = -0.848001875280E+01 new = -0.866099066015E+01
relative error : 2.08950586e-02 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rma/H2O-32-dftb-ls-2_mult.inp.out :
ENERGY| Total FORCE_EVAL : ref = -32.574187802183182 new = -32.580663865347923
relative error : 1.98770141e-04 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rma/H2O-32-dftb-ls-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -32.574187802183182 new = -32.580663865347923
relative error : 1.98770141e-04 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rma/H2O-OT-ASPC-1.inp.out :
Total energy: : ref = -17.13993294772316 new = -43.21822011524981
relative error : 6.03409560e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rma/H2O-OT-ASPC-1_clusters.inp.out :
Total energy: : ref = -17.13993294772316 new = -43.21822093920605
relative error : 6.03409567e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rma/H2-big-nimages.inp.out :
ENERGY| Total FORCE_EVAL : ref = -27.808422055041138 new = -51.235177820400779
relative error : 4.57239669e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rma/H2-big-nimages_clusters.inp.out :
ENERGY| Total FORCE_EVAL : ref = -27.808422055041142 new = -51.235177820400772
relative error : 4.57239669e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rma/H2O_grad_gpw.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.082584774463687 new = -40.386027042555291
relative error : 5.77017448e-01 > numerical tolerance = 7e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rma/OH-H2O-bsse.inp.out
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2017) **
** **
*******************************************************************************
**************************************
restricted calculation cutting corners
experimental feature, check code
**************************************
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 2.00E-02
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 2.00E-02
max_scf 20
No outer loop optimization
step_size 5.00E-01
Spin 1
Number of electrons: 4
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Spin 2
Number of electrons: 3
Number of occupied orbitals: 3
Number of molecular orbitals: 3
Number of orbital functions: 18
Number of independent orbital functions: 18
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 init_scf_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rma/H2O-6.inp.out :
Total energy: : ref = -17.14603641576940 new = -57.39484338366353
relative error : 7.01261727e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-3/CH3-hybrid-HSE06-lsd.inp.out :
Total energy: : ref = -39.78495160296535 new = -56.08369985756632
relative error : 2.90614712e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-3/H2O-hybrid-b3lyp_shortcut.inp.out :
Total energy: : ref = -76.373389389689692 new = -114.22134197047870
relative error : 3.31356224e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-3/H2O-hybrid-pbe0_shortcut.inp.out :
Total energy: : ref = -76.319953334327153 new = -104.61340517700442
relative error : 2.70457231e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-3/Li-hybrid-rcam-b3lyp.inp.out :
Total energy: : ref = -7.4460773270220502 new = -9.69250284503082
relative error : 2.31769395e-01 > numerical tolerance = 3e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-3/Ne-hybrid-rcam-b3lyp.inp.out :
Total energy: : ref = -128.87260245488937 new = -174.07169425337418
relative error : 2.59657907e-01 > numerical tolerance = 1e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-3/Li-hybrid-MCY3.inp.out :
Total energy: : ref = -7.4632360271294296 new = -9.28637821666823
relative error : 1.96324352e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-3/Ne-hybrid-MCY3.inp.out :
Total energy: : ref = -128.86159937473883 new = -144.04589360139354
relative error : 1.05412892e-01 > numerical tolerance = 3e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp.out :
Total energy: : ref = -27.995411661351529 new = -49.49391619009506
relative error : 4.34366609e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp.out :
Total energy: : ref = -27.99615935895865 new = -49.96697372293768
relative error : 4.39706725e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp.out :
Total Energy = : ref = -14.564420375899999 new = -26.7595940692
relative error : 4.55730893e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp.out :
Total energy: : ref = -16.286464662188639 new = -26.67502170655944
relative error : 3.89448869e-01 > numerical tolerance = 6e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp.out :
Total energy: : ref = -14.206400996299481 new = -26.65322196823933
relative error : 4.66991232e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp.out :
Total energy: : ref = -14.2064009962995 new = -26.65322196823933
relative error : 4.66991232e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp.out :
Total energy: : ref = -14.20640099629961 new = -26.65322196823929
relative error : 4.66991232e-01 > numerical tolerance = 1E-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp.out :
Total energy: : ref = -14.93841856898772 new = -26.66600729846183
relative error : 4.39795452e-01 > numerical tolerance = 1E-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp.out :
Total Energy = : ref = -14.5593809075 new = -26.7542693691
relative error : 4.55810932e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp.out :
Total Energy = : ref = -58.781943551200001 new = -127.8299219156
relative error : 5.40155054e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp.out :
Total Energy = : ref = -69.418645194099994 new = -129.8655504198
relative error : 4.65457583e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp.out :
Total Energy = : ref = -27.430559483700002 new = -50.1282384428
relative error : 4.52792272e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp.out :
Total energy: : ref = -487.25602647620707 new = -649.38814729160504
relative error : 2.49669048e-01 > numerical tolerance = 7e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp.out :
Total energy: : ref = -487.3189844762976 new = -649.40102335588574
relative error : 2.49586978e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp.out :
Total energy: : ref = -488.02714101493734 new = -640.93352584899026
relative error : 2.38568243e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-3/constr.inp.out :
Total Energy = : ref = -28.231415141199999 new = -51.0622437327
relative error : 4.47117614e-01 > numerical tolerance = 7e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp.out :
Total energy: : ref = -14.2064009962996 new = -26.65322196823929
relative error : 4.66991232e-01 > numerical tolerance = 1E-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-3/constr_hb_mm.inp.out :
Total energy: : ref = -30.728315242426049 new = -49.26501484194839
relative error : 3.76264975e-01 > numerical tolerance = 7e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-3/constr_hb_qm.inp.out :
Total energy: : ref = -30.55019251857215 new = -49.19761042271733
relative error : 3.79030968e-01 > numerical tolerance = 8e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-3/water_3_dist.inp.out :
POTENTIAL ENERGY : ref = -0.171314409831E+02 new = -0.341083884915E+02
relative error : 4.97735257e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-lrigpw/H2He_tz2p_lri.inp.out :
Total energy: : ref = -3.8550573128716898 new = -16.79831176751757
relative error : 7.70509241e-01 > numerical tolerance = 1e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-lrigpw/H2_tz2p_lri_diag.inp.out :
Total energy: : ref = -1.05776908391943 new = -1.07778525519984
relative error : 1.85715765e-02 > numerical tolerance = 8e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-lrigpw/H2_tz2p_lri_ot.inp.out :
Total energy: : ref = -1.10263848158573 new = -1.12382372014469
relative error : 1.88510335e-02 > numerical tolerance = 2e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-lrigpw/H2O_lri_stress.inp.out
Electronic density on regular grids: 2.2637338375 10.2637338375
Core density on regular grids: 8.0000039503 0.0000039503
Total charge density on r-space grids: 10.2637377877
Total charge density g-space grids: -6.5743336171
Overlap energy of the core charge distribution: 0.00000006763447
Self energy of the core charge distribution: -44.34715499673765
Core Hamiltonian energy: 11.49489085453382
Hartree energy: 7.17165374342295
Exchange-correlation energy: -6.51935159584399
Total energy: -32.19996192699040
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -32.199961888560381
STRESS TENSOR [GPa]
X Y Z
X -204.23340280 2.49117632 -0.37278296
Y 2.49117632 -142.07170083 0.09018814
Z -0.37278296 0.09018814 -163.00483337
1/3 Trace(stress tensor): -1.69769979E+02
Det(stress tensor) : -4.72868067E+06
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-204.33650089 -163.00168017 -141.97175594
0.99915869 -0.00923466 0.03995779
-0.03998890 -0.00320969 0.99919497
0.00909898 0.99995221 0.00357627
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -32.1999618886
Internal Pressure [bar] = -1697699.7899816707
Used time = 0.210
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Step is scaled; Scaling factor = 0.05227
CELL| Volume [angstrom^3]: 114.610
CELL| Vector a [angstrom]: 4.829 0.000 0.000 |a| = 4.829
CELL| Vector b [angstrom]: 0.002 4.881 0.000 |b| = 4.881
CELL| Vector c [angstrom]: -0.000 0.000 4.863 |c| = 4.863
CELL| Angle (b,c), alpha [degree]: 89.999
CELL| Angle (a,c), beta [degree]: 90.004
CELL| Angle (a,b), gamma [degree]: 89.975
CELL| Numerically orthorhombic: NO
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Number of orbital functions: 6
Number of independent orbital functions: 6
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
11 qs_ks_build_kohn_sham_matrix
10 rebuild_ks_matrix
9 qs_ks_update_qs_env
8 scf_env_do_scf_inner_loop
7 scf_env_do_scf
6 qs_energies
5 qs_forces
4 cp_eval_at
3 geoopt_bfgs
2 cp_cell_opt
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-lrigpw/H2O_lri_inv_autoselect.inp.out :
Total energy: : ref = -17.14529622618297 new = -32.19996192699238
relative error : 4.67536755e-01 > numerical tolerance = 6e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-lrigpw/H2O_lri_shg.inp.out :
Total energy: : ref = -10.250906137325609 new = 5.27051498580001
relative error : 2.94495342e+00 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-lrigpw/H2O_lri_molopt.inp.out :
Total energy: : ref = -17.16069016913325 new = -41.25541335878810
relative error : 5.84037857e-01 > numerical tolerance = 1e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-3/CH4-BP-NONE_OT_OFF.inp.out :
Total energy: : ref = -8.0771213619812094 new = -916.06078650340112
relative error : 9.91182767e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE.inp.out :
Total energy: : ref = -8.07859057532626 new = -97.88845683836938
relative error : 9.17471469e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp.out :
Total energy: : ref = -8.07921185105474 new = -903.27367379097063
relative error : 9.91055632e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-3/CH4-BP-CAUCHY.inp.out :
Total energy: : ref = -8.07859057532627 new = -190.50080140867448
relative error : 9.57592879e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-3/CH4-BP-CAUCHY_OT_OFF.inp.out :
Total energy: : ref = -8.07921185105474 new = -916.25647420524069
relative error : 9.91182369e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-OFF.inp.out :
Total energy: : ref = -0.45795647554813002 new = -3.57919343597291
relative error : 8.72050370e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-FULL.inp.out :
Total energy: : ref = -0.49529003346435002 new = -4.40465056040518
relative error : 8.87552934e-01 > numerical tolerance = 2e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gw-cubic/G0W0_H2O_PBE0.inp.out :
GW HOMO-LUMO gap (eV) : ref = 16.66 new = 13.42
relative error : 2.41430700e-01 > numerical tolerance = 1e-05
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gw-cubic/G0W0_H2O_PBE_periodic.inp.out :
GW HOMO-LUMO gap (eV) : ref = 15.50 new = 10.23
relative error : 5.15151515e-01 > numerical tolerance = 1e-05
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gw-cubic/G0W0_OH_PBE.inp.out :
Beta GW HOMO-LUMO gap (eV) : ref = 11.65 new = 5.16
relative error : 1.25775194e+00 > numerical tolerance = 1e-05
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-double-hybrid-1/H2O_B2PLYP_GPW.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.155212332466494 new = -44.656535120212880
relative error : 6.15840945e-01 > numerical tolerance = 2e-06
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-double-hybrid-1/H2O_B2PLYP.inp.out
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
94 P_Mix/Diag. 0.40E+00 0.2 1164.81535995 124617.0296404700 8.85E+04
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
95 P_Mix/Diag. 0.40E+00 0.2 1598.97419110 38120.6302621846 -8.65E+04
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
96 P_Mix/Diag. 0.40E+00 0.2 1339.66189972 193275.8032193723 1.55E+05
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
97 P_Mix/Diag. 0.40E+00 0.2 1251.97824585 38651.9411620059 -1.55E+05
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
98 P_Mix/Diag. 0.40E+00 0.2 1304.71502003 178582.7891046270 1.40E+05
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
99 P_Mix/Diag. 0.40E+00 0.2 1356.03405405 38946.0999007796 -1.40E+05
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
100 P_Mix/Diag. 0.40E+00 0.2 1325.25827992 183477.9663902916 1.45E+05
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: -734.0433472981 -724.0433472981
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -857.4203727116 -857.0926552514
Total Rho_soft + Rho1_hard - Rho1_soft -734.3710647583
Total charge density (r-space): -724.3710647583
Total Rho_soft + Rho0_soft (g-space): -724.3710648308
Overlap energy of the core charge distribution: 0.00000010767643
Self energy of the core charge distribution: -75.73106814560732
Core Hamiltonian energy: 50.45480208032791
Hartree energy: 184377.93548892744002
Exchange-correlation energy: -865.75954695278881
Hartree-Fock Exchange energy: -0.57617660921668
GAPW| Exc from hard and soft atomic rho1: -0.26307814219984
GAPW| local Eh = 1 center integrals: -8.09403097401992
Total energy: 183477.96639029163634
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 O 1 5.912088 2.087912
2 H 2 2.052195 -1.052195
3 H 2 2.035718 -1.035718
# Total charge 10.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 O 1 8.000 ******** 1073.864
2 H 2 1.000 -221.414 222.414
3 H 2 1.000 -221.724 222.724
Total Charge 1519.002
!-----------------------------------------------------------------------------!
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF not converged: not possible to run MP2 *
* | *
* O/| *
* /| | *
* / \ mp2.F:177 *
*******************************************************************************
===== Routine Calling Stack =====
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mp2-4/H2O_NO_HFX.inp.out
Total Electron Density at R=0: 0.222832
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
1 P_Mix/Diag. 0.40E+00 0.2 6.02022945 -32.8532308205 -3.29E+01
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
2 P_Mix/Diag. 0.40E+00 0.0 3.61206794 -37.8491768692 -5.00E+00
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
3 P_Mix/Diag. 0.40E+00 0.0 2.16784032 -40.9943502289 -3.15E+00
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
4 P_Mix/Diag. 0.40E+00 0.0 1.29845696 -42.9209847546 -1.93E+00
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
5 P_Mix/Diag. 0.40E+00 0.0 0.78519382 -44.0895751255 -1.17E+00
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
6 P_Mix/Diag. 0.40E+00 0.0 0.47072945 -44.7945216738 -7.05E-01
Leaving inner SCF loop after reaching 6 steps.
Electronic density on regular grids: 2.9740029882 10.9740029882
Core density on regular grids: 7.9999996777 -0.0000003223
Total charge density on r-space grids: 10.9740026659
Total charge density g-space grids: -8.0775484959
Overlap energy of the core charge distribution: 0.00000005897467
Self energy of the core charge distribution: -44.06755038100893
Core Hamiltonian energy: 3.84808683656478
Hartree energy: -0.00259390831766
Exchange-correlation energy: -4.57246428000079
Total energy: -44.79452167378793
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 O 1 2.047031 3.952969
2 H 2 2.976962 -1.976962
3 H 2 2.976006 -1.976006
# Total charge 8.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 O 1 6.000 0.048 5.952
2 H 2 1.000 -0.000 1.000
3 H 2 1.000 0.004 0.996
Total Charge 7.948
!-----------------------------------------------------------------------------!
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF not converged: not possible to run MP2 *
* | *
* O/| *
* /| | *
* / \ mp2.F:177 *
*******************************************************************************
===== Routine Calling Stack =====
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mp2-4/H2O_ADMM_MP2.inp.out
43 OT CG 0.15E-09 0.0 0.00145443 -31.4107404241 9.06E-13
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
44 OT LS 0.30E-09 0.0 -31.4107404241
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
45 OT CG 0.30E-09 0.0 0.00145443 -31.4107404241 1.91E-12
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
46 OT LS 0.10E-10 0.0 -31.4107404241
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
47 OT CG 0.10E-10 0.0 0.00145443 -31.4107404241 1.88E-13
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
48 OT LS 0.41E-10 0.0 -31.4107404241
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
49 OT CG 0.41E-10 0.0 0.00145443 -31.4107404241 1.92E-13
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
50 OT LS 0.82E-10 0.0 -31.4107404241
Leaving inner SCF loop after reaching 50 steps.
Electronic density on regular grids: -9.2393671850 -1.2393671850
Core density on regular grids: 7.9987162740 -0.0012837260
Total charge density on r-space grids: -1.2406509110
Total charge density g-space grids: -1.2406509110
Overlap energy of the core charge distribution: 0.00000005897467
Self energy of the core charge distribution: -44.06755038100893
Core Hamiltonian energy: 6.43369617728247
Hartree energy: 14.78232746628871
Exchange-correlation energy: -6.51328503711921
Hartree-Fock Exchange energy: -2.04592870850484
Total energy: -31.41074042408714
outer SCF iter = 51 RMS gradient = 0.15E-02 energy = -31.4107404241
outer SCF loop FAILED to converge after 51 iterations or 2550 steps
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 O 1 4.794508 1.205492
2 H 2 -1.098653 2.098653
3 H 2 4.304145 -3.304145
# Total charge 8.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 O 1 6.000 8.110 -2.110
2 H 2 1.000 0.568 0.432
3 H 2 1.000 0.546 0.454
Total Charge -1.224
!-----------------------------------------------------------------------------!
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF not converged: not possible to run MP2 *
* | *
* O/| *
* /| | *
* / \ mp2.F:177 *
*******************************************************************************
===== Routine Calling Stack =====
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-6-4/c8_kerker_gapw.inp.out :
Total energy: : ref = -42.05131714527371 new = 41.38613371757935
relative error : 2.01607262e+00 > numerical tolerance = 5e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-6-4/c8_broy.inp.out :
Total energy: : ref = -43.77621008452290 new = -5.66920040506503
relative error : 6.72176091e+00 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-6-4/c8_broy_gop.inp.out :
Total energy: : ref = -44.221327896913358 new = 134625.53646198852221
relative error : 1.00032848e+00 > numerical tolerance = 9e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-6-4/c8_broy_gapw.inp.out :
Total energy: : ref = -41.31719452661103 new = -14.01265534035722
relative error : 1.94856282e+00 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-6-4/c8_broy_gapw_gop.inp.out :
Total energy: : ref = -41.827392396518212 new = 115959.47898153851565
relative error : 1.00036071e+00 > numerical tolerance = 1E-6
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-6-4/Ne_nlcc_md.inp.out :
Total energy: : ref = -70.152540242702045 new = -162.90993395948527
relative error : 5.69378377e-01 > numerical tolerance = 5e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-6-4/c8_broy_elpa.inp.out :
Total energy: : ref = -43.77621008452368 new = -5.66920040506503
relative error : 6.72176091e+00 > numerical tolerance = 3e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-6-4/Ne_GAPW_nlcc_md.inp.out :
Total energy: : ref = -70.170280255455950 new = -105.78151928924851
relative error : 3.36648965e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-stress/ch3-admm.inp.out :
1/3 Trace(stress tensor): : ref = -7.1722067999999997 new = -2.33570094E+02
relative error : 9.69293129e-01 > numerical tolerance = 2e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-stress/ch3.inp.out :
1/3 Trace(stress tensor): : ref = 28.390280199999999 new = -4.56263293E+02
relative error : 1.06222346e+00 > numerical tolerance = 7e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-stress/ch4-admm.inp.out :
1/3 Trace(stress tensor): : ref = -7.1069467700000004 new = -5.94477189E+03
relative error : 9.98804505e-01 > numerical tolerance = 7e-06
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hfx-stress/h2o.inp.out :
1/3 Trace(stress tensor): : ref = 1.26297506E+01 new = -5.20490573E+02
relative error : 1.02426509e+00 > numerical tolerance = 2e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-1/CH3-BP-MO_DIAG.inp.out :
Total energy: : ref = -7.3693624812253598 new = -191.53377947020633
relative error : 9.61524476e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp.out :
Total energy: : ref = -7.3693624812253598 new = -191.53511662564634
relative error : 9.61524745e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-1/CH3-BP-NONE.inp.out :
Total energy: : ref = -7.3678498912252799 new = -31.49202785085946
relative error : 7.66040792e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp.out :
Total energy: : ref = -7.39804794174094 new = -180.50296530457021
relative error : 9.59014258e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-admm-1/H2O-admm-emd.inp.out :
POTENTIAL ENERGY : ref = -0.167643117338E+02 new = -0.394611046746E+02
relative error : 5.75168717e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-3/CO.inp.out :
Total energy: : ref = -113.27555193628908 new = -100.54098569855907
relative error : 1.26660447e-01 > numerical tolerance = 2e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-3/CO_xastpxhh.inp.out :
Total energy: : ref = -103.60211898340968 new = -40.80198352709614
relative error : 1.53914418e+00 > numerical tolerance = 1e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-3/CO_xastpval.inp.out
Overlap energy of the core charge distribution: 0.00001153685579
Self energy of the core charge distribution: -102.02286684691975
Core Hamiltonian energy: -7.75257190820504
Hartree energy: 42.23213274399853
Exchange-correlation energy: -8.56037765028005
GAPW| Exc from hard and soft atomic rho1: -8.61017157331504
GAPW| local Eh = 1 center integrals: -15.95353449921562
Total energy: -100.66737819708118
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:98 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:100 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 -0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 C 1 4.912039 4.912039 -3.824078 0.000000
2 O 2 2.087961 2.087961 3.824078 0.000000
# Total charge and spin 7.000000 7.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 C 1 6.000 0.573 0.573 0.000 4.855
2 O 2 8.000 1.976 1.976 0.000 4.049
Total Charge 8.903
!-----------------------------------------------------------------------------!
=============================================================================
START CORE LEVEL SPECTROSCOPY CALCULATION
=============================================================================
Create and initialize the xas environment
XAS| Method: Only XES with full core and hole in lumo
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: Those with index between 1 and 2
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Localize a sub-set of MOs with spin alpha, to better identify the core states
The sub-set contains states from 1 to 2
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 7.0380513101 5.6058261544
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 1 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 7.0789607995 5.5318111302
START Core Level Spectroscopy Calculation for the Emission Spectrum
The core state is fully occupied and XES from ground state calculation.
No SCF is needed, MOS already available
WARNING: for this XES calculation additional unoccupied MOs are not needed
List the atoms to be excited and the relative of MOs index
Atom: 1 MO index 1
Atom: 2 MO index 0
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ A wrong state has been selected for excitation, check the Wannier *
* | centers *
* O/| *
* /| | *
* / \ xas_methods.F:1590 *
*******************************************************************************
===== Routine Calling Stack =====
4 xas
3 qs_energies_properties
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-3/CO_xastpxhh_loclist.inp.out :
Total energy: : ref = -89.944402143822472 new = -79.01234189066797
relative error : 1.38358894e-01 > numerical tolerance = 2e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-3/CO_xes_core1homo0.inp.out :
Total energy: : ref = -112.77416154443722 new = -89.07825091730504
relative error : 2.66012302e-01 > numerical tolerance = 3e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-3/CO_xes_core0.5.inp.out
Electronic density on regular grids: -17.8263953610 -3.8263953610
Core density on regular grids: 14.0000000000 0.0000000000
Hard and soft densities (Lebedev): -17.4425322275 -13.6242525766
Total Rho_soft + Rho1_hard - Rho1_soft -21.6446750119
Total charge density (r-space): -7.6446750119
Total Rho_soft + Rho0_soft (g-space): -7.6446685189
Overlap energy of the core charge distribution: 0.00001153685579
Self energy of the core charge distribution: -102.02286684691975
Core Hamiltonian energy: -7.75257190820504
Hartree energy: 42.23213274399853
Exchange-correlation energy: -8.56037765028005
GAPW| Exc from hard and soft atomic rho1: -8.61017157331504
GAPW| local Eh = 1 center integrals: -15.95353449921562
Total energy: -100.66737819708118
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:98 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:100 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 -0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 C 1 4.912039 4.912039 -3.824078 0.000000
2 O 2 2.087961 2.087961 3.824078 0.000000
# Total charge and spin 7.000000 7.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 C 1 6.000 0.573 0.573 0.000 4.855
2 O 2 8.000 1.976 1.976 0.000 4.049
Total Charge 8.903
!-----------------------------------------------------------------------------!
=============================================================================
START CORE LEVEL SPECTROSCOPY CALCULATION
=============================================================================
Create and initialize the xas environment
XAS| Method: Only XES with full core and hole in lumo
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: Those with index between 1 and 2
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Localize a sub-set of MOs with spin alpha, to better identify the core states
The sub-set contains states from 1 to 2
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 7.0380513101 5.6058261544
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 1 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 7.0789607995 5.5318111302
List the atoms to be excited and the relative of MOs index
Atom: 1 MO index 1
Atom: 2 MO index 0
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ A wrong state has been selected for excitation, check the Wannier *
* | centers *
* O/| *
* /| | *
* / \ xas_methods.F:1590 *
*******************************************************************************
===== Routine Calling Stack =====
4 xas
3 qs_energies_properties
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_H2O.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.006619055781790 new = -43.030181232073794
relative error : 6.04774636e-01 > numerical tolerance = 8e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3.inp.out :
ENERGY| Total FORCE_EVAL : ref = -7.261684323125249 new = -18.285656887972088
relative error : 6.02875392e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.160043265155622 new = -43.310713001594195
relative error : 6.03792178e-01 > numerical tolerance = 1e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_check_filtering.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.160043265154691 new = -43.310713010702713
relative error : 6.03792178e-01 > numerical tolerance = 1e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_check_group_sizes.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.157441957209130 new = -38.352156991477386
relative error : 5.52634237e-01 > numerical tolerance = 1e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rpa-cubic-scaling/Cubic_RPA_2x_H2_check_filtering.inp.out :
ENERGY| Total FORCE_EVAL : ref = -2.119159936957426 new = -5.631730699340979
relative error : 6.23710712e-01 > numerical tolerance = 1e-08
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rpa-cubic-scaling/Cubic_RPA_CH3.inp.out :
ENERGY| Total FORCE_EVAL : ref = -7.415770007082211 new = -15.528513727741620
relative error : 5.22441739e-01 > numerical tolerance = 3e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rpa-cubic-scaling/Cubic_RPA_check_PAOs.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.145199052654597 new = -43.315107925886245
relative error : 6.04175082e-01 > numerical tolerance = 1e-03
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-4-3/HeH-noconstraint.inp.out :
Total energy: : ref = -3.01067446615063 new = -6.05724575517971
relative error : 5.02963131e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-4-3/HeH-cdft-newton-fd1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -2.432124875819301 new = -6.057196353846122
relative error : 5.98473496e-01 > numerical tolerance = 3e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-4-3/HeH-cdft-md-newton-1-1.inp.out
Maximum number of matrix elements: 27
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 3
Percentage non-zero blocks: 100.00
Average number of blocks per CPU: 1
Maximum number of blocks per CPU: 2
Average number of matrix elements per CPU: 2
Maximum number of matrix elements per CPU: 12
Spin 1
Number of electrons: 1
Number of occupied orbitals: 1
Number of molecular orbitals: 1
Spin 2
Number of electrons: 1
Number of occupied orbitals: 1
Number of molecular orbitals: 1
Number of orbital functions: 2
Number of independent orbital functions: 2
Extrapolation method: initial_guess
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Minimizer : Newton
The Jacobian is restarted every 1 energy evaluation
or if the number of SCF iterations exceeds 1
Optimizer step size : 1.0000
Type of constraint : Becke
Number of constraints : 1
Cutoff for partitioning : 2.000 angstrom
Skipping distant gpoints: T
Precompute gradients : T
Using fragment densities: F
Reusing preconditioner : F
Using atomic radii to generate a heteronuclear charge partitioning
Confinement using a Gaussian shaped cavity is active
Type of Gaussian : vdW radius
Cavity threshold : 1.0000E-06
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.08000000
ortho_irac : CHOL irac_degree : 4
max_irac : 50 eps_irac : 0.10000E-09
eps_irac_switch: 0.10000E-01 eps_irac_quick_exit: 0.10000E-04
on_the_fly_loc : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
10 qs_ks_build_kohn_sham_matrix
9 rebuild_ks_matrix
8 qs_ks_update_qs_env
7 init_scf_loop
6 scf_env_do_scf
5 cdft_scf_loop
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-1.inp.out
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 3
Percentage non-zero blocks: 100.00
Average number of blocks per CPU: 1
Maximum number of blocks per CPU: 2
Average number of matrix elements per CPU: 2
Maximum number of matrix elements per CPU: 12
Spin 1
Number of electrons: 1
Number of occupied orbitals: 1
Number of molecular orbitals: 1
Spin 2
Number of electrons: 1
Number of occupied orbitals: 1
Number of molecular orbitals: 1
Number of orbital functions: 2
Number of independent orbital functions: 2
Extrapolation method: initial_guess
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Minimizer : Broyden
variant : 1st method
The Jacobian is restarted every 1 energy evaluation
or if the number of SCF iterations exceeds 5
Optimizer step size : 1.0000
Type of constraint : Becke
Number of constraints : 1
Cutoff for partitioning : 2.000 angstrom
Skipping distant gpoints: T
Precompute gradients : T
Using fragment densities: F
Reusing preconditioner : F
Using atomic radii to generate a heteronuclear charge partitioning
Confinement using a Gaussian shaped cavity is active
Type of Gaussian : vdW radius
Cavity threshold : 1.0000E-06
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.08000000
ortho_irac : CHOL irac_degree : 4
max_irac : 50 eps_irac : 0.10000E-09
eps_irac_switch: 0.10000E-01 eps_irac_quick_exit: 0.10000E-04
on_the_fly_loc : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
10 qs_ks_build_kohn_sham_matrix
9 rebuild_ks_matrix
8 qs_ks_update_qs_env
7 init_scf_loop
6 scf_env_do_scf
5 cdft_scf_loop
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-5.inp.out
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 3
Percentage non-zero blocks: 100.00
Average number of blocks per CPU: 1
Maximum number of blocks per CPU: 2
Average number of matrix elements per CPU: 2
Maximum number of matrix elements per CPU: 12
Spin 1
Number of electrons: 1
Number of occupied orbitals: 1
Number of molecular orbitals: 1
Spin 2
Number of electrons: 1
Number of occupied orbitals: 1
Number of molecular orbitals: 1
Number of orbital functions: 2
Number of independent orbital functions: 2
Extrapolation method: initial_guess
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Minimizer : Broyden
variant : 1st method
The Jacobian is restarted every 5 energy evaluation
or if the number of SCF iterations exceeds 5
Optimizer step size : 1.0000
Type of constraint : Becke
Number of constraints : 1
Cutoff for partitioning : 2.000 angstrom
Skipping distant gpoints: T
Precompute gradients : T
Using fragment densities: F
Reusing preconditioner : F
Using atomic radii to generate a heteronuclear charge partitioning
Confinement using a Gaussian shaped cavity is active
Type of Gaussian : vdW radius
Cavity threshold : 1.0000E-06
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.08000000
ortho_irac : CHOL irac_degree : 4
max_irac : 50 eps_irac : 0.10000E-09
eps_irac_switch: 0.10000E-01 eps_irac_quick_exit: 0.10000E-04
on_the_fly_loc : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
10 qs_ks_build_kohn_sham_matrix
9 rebuild_ks_matrix
8 qs_ks_update_qs_env
7 init_scf_loop
6 scf_env_do_scf
5 cdft_scf_loop
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-4-3/HeH-mixed-cdft-md-newton-1-1.inp.out
MIXED_ENV| Number of created MPI groups: 1
MIXED_ENV| Task to group correspondence:
( 0 : 0) ( 1 : 0) ( 2 : 0) ( 3 : 0)
( 4 : 0) ( 5 : 0) ( 6 : 0) ( 7 : 0)
( 8 : 0) ( 9 : 0) ( 10 : 0) ( 11 : 0)
CELL_TOP| Volume [angstrom^3]: 216.000
CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000
CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000
CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 216.000
CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000
CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000
CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 216.000
CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000
CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000
CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
MD| Molecular Dynamics Protocol
MD| Ensemble Type NVT
MD| Number of Time Steps 1
MD| Time Step [fs] 0.50
MD| Temperature [K] 300.00
MD| Temperature tolerance [K] 0.00
MD| Print MD information every 1 step(s)
MD| File type Print frequency[steps] File names
MD| Coordinates 1 HeH-mixed-cdft-md-newton-5-1-pos-1.xyz
MD| Velocities 1 HeH-mixed-cdft-md-newton-5-1-vel-1.xyz
MD| Energies 1 HeH-mixed-cdft-md-newton-5-1-1.ener
MD| Dump 20 HeH-mixed-cdft-md-newton-5-1-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.000000000E+00 0.335451853E+04 0.335451853E+04
ROT| X 0.000000000 0.000000000 1.000000000
ROT| Y 0.000000000 1.000000000 0.000000000
ROT| Z 1.000000000 0.000000000 0.000000000
ROT| Numer of Rotovibrational vectors: 5
ROT| Linear Molecule detected..
Calculation of degrees of freedom
Number of atoms: 2
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 3
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
THERMOSTAT| Thermostat Info for PARTICLES
THERMOSTAT| Type of thermostat Canonical Sampling/Velocity Rescaling
THERMOSTAT| CSVR time constant [ fs] 1000.00
THERMOSTAT| Initial Kinetic Energy 0.000000
THERMOSTAT| End of Thermostat Info for PARTICLES
************************** Velocities initialization **************************
Initial Temperature 300.00 K
COM velocity: -0.000000000000 -0.000000000000 0.000000000000
*******************************************************************************
MIXED_CDFT| Activating mixed CDFT calculation
MIXED_CDFT| Number of CDFT states: 2
MIXED_CDFT| CDFT states calculation mode: serial
MIXED_CDFT| Becke constraint is built before the SCF procedure of the first
CDFT state and subsequently copied to other states
MIXED_CDFT| Calculating electronic coupling between states: T
MIXED_CDFT| Calculating electronic coupling reliability metric: F
MIXED_CDFT| Configuration interaction (CDFT-CI) was requested: F
MIXED_CDFT| Dynamic load balancing enabled: F
MIXED_CDFT| Matrix inversions calculated with LU decomposition.
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-1-2/water_3.inp.out :
POTENTIAL ENERGY : ref = 0.247694666375E-02 new = -0.621833290465E-02
relative error : 1.39832970e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-1-2/water_3_g3x3.inp.out :
POTENTIAL ENERGY : ref = -0.146091283588E-03 new = -0.900306731043E-02
relative error : 9.83773165e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-1-2/water_3_dist.inp.out :
POTENTIAL ENERGY : ref = -0.146090953012E-03 new = -0.900304983224E-02
relative error : 9.83773171e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-1-2/water_hbonds_dist.inp.out :
POTENTIAL ENERGY : ref = 0.757996144597E-04 new = -0.874453819378E-02
relative error : 1.00866822e+00 > numerical tolerance = 3e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-1-2/h2po4.inp.out :
POTENTIAL ENERGY : ref = -0.793833783008E+01 new = -0.814336182917E+01
relative error : 2.51768254e-02 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-1-2/multi_psf.inp.out :
POTENTIAL ENERGY : ref = -0.379512460146E+01 new = -0.458408444466E+01
relative error : 1.72108488e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-1-2/multi_frag.inp.out :
POTENTIAL ENERGY : ref = -0.417322869047E+01 new = -0.520493916103E+01
relative error : 1.98217585e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-1-2/multi_frag_check.inp.out :
POTENTIAL ENERGY : ref = -0.417322869047E+01 new = -0.520493916103E+01
relative error : 1.98217585e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-1-3/H+.inp.out :
ENERGY| Total FORCE_EVAL : ref = 0.016349647995117 new = -0.131639544982181
relative error : 1.12420013e+00 > numerical tolerance = 3e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-diag/He2-energy-diag.inp.out :
ENERGY| Total FORCE_EVAL : ref = -4.892580810846837 new = -12.424012586372998
relative error : 6.06199625e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-diag/He2-cdft-diag-1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -4.526329437291760 new = -217.386065949628460
relative error : 9.79178383e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-diag/He2-cdft-diag-2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -4.526329530761175 new = -203.789200492264058
relative error : 9.77789159e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-diag/He2-mixed-cdft-diag-1.inp.out
MEMORY| MemLikelyFree 261884696 261884696 261884696 261884696
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
MIXED_ENV| Number of created MPI groups: 1
MIXED_ENV| Task to group correspondence:
( 0 : 0) ( 1 : 0) ( 2 : 0) ( 3 : 0)
( 4 : 0) ( 5 : 0) ( 6 : 0) ( 7 : 0)
( 8 : 0) ( 9 : 0) ( 10 : 0) ( 11 : 0)
CELL_TOP| Volume [angstrom^3]: 216.000
CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000
CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000
CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 216.000
CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000
CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000
CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 216.000
CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000
CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000
CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
MIXED_CDFT| Activating mixed CDFT calculation
MIXED_CDFT| Number of CDFT states: 2
MIXED_CDFT| CDFT states calculation mode: serial
MIXED_CDFT| Becke constraint is built before the SCF procedure of the first
CDFT state and subsequently copied to other states
MIXED_CDFT| Calculating electronic coupling between states: T
MIXED_CDFT| Calculating electronic coupling reliability metric: F
MIXED_CDFT| Configuration interaction (CDFT-CI) was requested: F
MIXED_CDFT| Dynamic load balancing enabled: F
MIXED_CDFT| Matrix inversions calculated with SVD decomposition.
MIXED_CDFT| EPS_SVD: 1.00E-07
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-diag/He2-mixed-cdft-diag-2.inp.out
MEMORY| MemLikelyFree 261885072 261885072 261885072 261885072
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
MIXED_ENV| Number of created MPI groups: 1
MIXED_ENV| Task to group correspondence:
( 0 : 0) ( 1 : 0) ( 2 : 0) ( 3 : 0)
( 4 : 0) ( 5 : 0) ( 6 : 0) ( 7 : 0)
( 8 : 0) ( 9 : 0) ( 10 : 0) ( 11 : 0)
CELL_TOP| Volume [angstrom^3]: 216.000
CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000
CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000
CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 216.000
CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000
CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000
CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 216.000
CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000
CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000
CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
MIXED_CDFT| Activating mixed CDFT calculation
MIXED_CDFT| Number of CDFT states: 2
MIXED_CDFT| CDFT states calculation mode: serial
MIXED_CDFT| Becke constraint is built before the SCF procedure of the first
CDFT state and subsequently copied to other states
MIXED_CDFT| Calculating electronic coupling between states: T
MIXED_CDFT| Calculating electronic coupling reliability metric: F
MIXED_CDFT| Configuration interaction (CDFT-CI) was requested: F
MIXED_CDFT| Dynamic load balancing enabled: F
MIXED_CDFT| Matrix inversions calculated with SVD decomposition.
MIXED_CDFT| EPS_SVD: 1.00E-07
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-diag/He2-mixed-cdft-diag-3.inp.out
MEMORY| MemLikelyFree 261887252 261887252 261887252 261887252
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
MIXED_ENV| Number of created MPI groups: 1
MIXED_ENV| Task to group correspondence:
( 0 : 0) ( 1 : 0) ( 2 : 0) ( 3 : 0)
( 4 : 0) ( 5 : 0) ( 6 : 0) ( 7 : 0)
( 8 : 0) ( 9 : 0) ( 10 : 0) ( 11 : 0)
CELL_TOP| Volume [angstrom^3]: 216.000
CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000
CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000
CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 216.000
CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000
CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000
CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 216.000
CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000
CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000
CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
MIXED_CDFT| Activating mixed CDFT calculation
MIXED_CDFT| Number of CDFT states: 2
MIXED_CDFT| CDFT states calculation mode: serial
MIXED_CDFT| Becke constraint is built before the SCF procedure of the first
CDFT state and subsequently copied to other states
MIXED_CDFT| Calculating electronic coupling between states: T
MIXED_CDFT| Calculating electronic coupling reliability metric: F
MIXED_CDFT| Configuration interaction (CDFT-CI) was requested: F
MIXED_CDFT| Dynamic load balancing enabled: F
MIXED_CDFT| Matrix inversions calculated with SVD decomposition.
MIXED_CDFT| EPS_SVD: 1.00E-02
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-diag/He2-mixed-cdft-diag-5.inp.out
MEMORY| MemLikelyFree 261888584 261888584 261888956 261888739
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
MIXED_ENV| Number of created MPI groups: 1
MIXED_ENV| Task to group correspondence:
( 0 : 0) ( 1 : 0) ( 2 : 0) ( 3 : 0)
( 4 : 0) ( 5 : 0) ( 6 : 0) ( 7 : 0)
( 8 : 0) ( 9 : 0) ( 10 : 0) ( 11 : 0)
CELL_TOP| Volume [angstrom^3]: 216.000
CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000
CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000
CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 216.000
CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000
CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000
CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 216.000
CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000
CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000
CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
MIXED_CDFT| Activating mixed CDFT calculation
MIXED_CDFT| Number of CDFT states: 2
MIXED_CDFT| CDFT states calculation mode: serial
MIXED_CDFT| Becke constraint is built before the SCF procedure of the first
CDFT state and subsequently copied to other states
MIXED_CDFT| Calculating electronic coupling between states: T
MIXED_CDFT| Calculating electronic coupling reliability metric: F
MIXED_CDFT| Configuration interaction (CDFT-CI) was requested: F
MIXED_CDFT| Dynamic load balancing enabled: F
MIXED_CDFT| Matrix inversions calculated with SVD decomposition.
MIXED_CDFT| EPS_SVD: 1.00E-02
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-diag/He2-mixed-cdft-diag-6.inp.out
MEMORY| MemLikelyFree 261882856 261882856 261882856 261882856
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
MIXED_ENV| Number of created MPI groups: 1
MIXED_ENV| Task to group correspondence:
( 0 : 0) ( 1 : 0) ( 2 : 0) ( 3 : 0)
( 4 : 0) ( 5 : 0) ( 6 : 0) ( 7 : 0)
( 8 : 0) ( 9 : 0) ( 10 : 0) ( 11 : 0)
CELL_TOP| Volume [angstrom^3]: 216.000
CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000
CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000
CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 216.000
CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000
CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000
CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 216.000
CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000
CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000
CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
MIXED_CDFT| Activating mixed CDFT calculation
MIXED_CDFT| Number of CDFT states: 2
MIXED_CDFT| CDFT states calculation mode: serial
MIXED_CDFT| Becke constraint is built before the SCF procedure of the first
CDFT state and subsequently copied to other states
MIXED_CDFT| Calculating electronic coupling between states: T
MIXED_CDFT| Calculating electronic coupling reliability metric: F
MIXED_CDFT| Configuration interaction (CDFT-CI) was requested: F
MIXED_CDFT| Dynamic load balancing enabled: F
MIXED_CDFT| Matrix inversions calculated with SVD decomposition.
MIXED_CDFT| EPS_SVD: 1.00E-02
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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MEMORY| MemLikelyFree 261885728 261885728 261885728 261885728
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
MIXED_ENV| Number of created MPI groups: 1
MIXED_ENV| Task to group correspondence:
( 0 : 0) ( 1 : 0) ( 2 : 0) ( 3 : 0)
( 4 : 0) ( 5 : 0) ( 6 : 0) ( 7 : 0)
( 8 : 0) ( 9 : 0) ( 10 : 0) ( 11 : 0)
CELL_TOP| Volume [angstrom^3]: 216.000
CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000
CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000
CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 216.000
CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000
CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000
CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 216.000
CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000
CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000
CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
MIXED_CDFT| Activating mixed CDFT calculation
MIXED_CDFT| Number of CDFT states: 2
MIXED_CDFT| CDFT states calculation mode: serial
MIXED_CDFT| Becke constraint is built before the SCF procedure of the first
CDFT state and subsequently copied to other states
MIXED_CDFT| Calculating electronic coupling between states: T
MIXED_CDFT| Calculating electronic coupling reliability metric: F
MIXED_CDFT| Configuration interaction (CDFT-CI) was requested: F
MIXED_CDFT| Dynamic load balancing enabled: F
MIXED_CDFT| Matrix inversions calculated with SVD decomposition.
MIXED_CDFT| EPS_SVD: 1.00E-01
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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ENERGY| Total FORCE_EVAL : ref = -3.044689112623726 new = -448479.844721999019384
relative error : 9.99993211e-01 > numerical tolerance = 6e-10
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ENERGY| Total FORCE_EVAL : ref = -3.044689417773989 new = -1975.655066864848095
relative error : 9.98458896e-01 > numerical tolerance = 6e-10
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MEMORY| MemLikelyFree 261883808 261883808 261883808 261883808
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
MIXED_ENV| Number of created MPI groups: 1
MIXED_ENV| Task to group correspondence:
( 0 : 0) ( 1 : 0) ( 2 : 0) ( 3 : 0)
( 4 : 0) ( 5 : 0) ( 6 : 0) ( 7 : 0)
( 8 : 0) ( 9 : 0) ( 10 : 0) ( 11 : 0)
CELL_TOP| Volume [angstrom^3]: 216.000
CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000
CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000
CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 216.000
CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000
CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000
CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 216.000
CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000
CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000
CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
MIXED_CDFT| Activating mixed CDFT calculation
MIXED_CDFT| Number of CDFT states: 2
MIXED_CDFT| CDFT states calculation mode: serial
MIXED_CDFT| Becke constraint is built before the SCF procedure of the first
CDFT state and subsequently copied to other states
MIXED_CDFT| Calculating electronic coupling between states: T
MIXED_CDFT| Calculating electronic coupling reliability metric: F
MIXED_CDFT| Configuration interaction (CDFT-CI) was requested: F
MIXED_CDFT| Dynamic load balancing enabled: F
MIXED_CDFT| Matrix inversions calculated with SVD decomposition.
MIXED_CDFT| EPS_SVD: 1.00E-08
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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POTENTIAL ENERGY : ref = -0.902239685594E+00 new = -0.307647105567E+01
relative error : 7.06729019e-01 > numerical tolerance = 1.0E-14
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NS sqrt iter 3 1.00000000 0.237E+00 0.002 0.403
NS sqrt iter 4 1.00000000 0.442E-01 0.002 0.394
NS sqrt iter 5 1.00000000 0.368E-03 0.002 0.302
Final NS sqrt iter 5 1.00000000 0.227E-06
Creating energy windows. Fermi level: 0.159159425321964
Printing Energy Levels from 0.159159425321964 to
2.83694401695815
Energy Level: 0.2930486549 Number of states: 2 Occupation: 3.99999968611887 Grid Density 0.27134718953404
Energy Level: 0.5608271141 Number of states: 0 Occupation: 0.00000000000000 Grid Density -0.02398122973251
Energy Level: 0.8286055732 Number of states: 0 Occupation: 0.00000000000000 Grid Density -0.02398122963557
Energy Level: 1.0963840324 Number of states: 0 Occupation: 0.00000000000000 Grid Density -0.02398122963539
Energy Level: 1.3641624916 Number of states: 1 Occupation: 0.00000009496073 Grid Density 0.83643217191832
Energy Level: 1.6319409507 Number of states: 2 Occupation: 0.00000021005091 Grid Density 1.35369779956134
Energy Level: 1.8997194099 Number of states: 2 Occupation: 0.00000000070648 Grid Density 0.88857369230155
Energy Level: 2.1674978690 Number of states: 1 Occupation: 0.00000000041127 Grid Density 2.03769988359414
Energy Level: 2.4352763282 Number of states: 1 Occupation: 0.00000000045520 Grid Density 0.59531766476496
Energy Level: 2.7030547874 Number of states: 0 Occupation: 0.00000000000000 Grid Density -0.02398122963539
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076476326304266
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076462710360067
MD_ENERGIES| Initialization proceeding
******************************** GO CP2K GO! **********************************
INITIAL POTENTIAL ENERGY[hartree] = -0.307646271036E+01
INITIAL KINETIC ENERGY[hartree] = 0.142506690448E-02
INITIAL TEMPERATURE[K] = 300.000
INITIAL VOLUME[bohr^3] = 0.145764026995E+04
INITIAL CELL LNTHS[bohr] = 0.1133836E+02 0.1133836E+02 0.1133836E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
******************************** GO CP2K GO! **********************************
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076439266016616
Information at iteration step: 1
Total electronic density (r-space): -0.3962968910 1.6037031090
Total energy: -3.07645312057274
Energy difference to previous iteration step: 0.00000958978733
Convergence: 0.397873E-01
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076440822586795
Information at iteration step: 2
Total electronic density (r-space): -0.3963116288 1.6036883712
Total energy: -3.07643926601662
Energy difference to previous iteration step: 0.00001385455612
Convergence: 0.500669E-07
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076440130866882
Information at iteration step: 3
Total electronic density (r-space): -0.3963050930 1.6036949070
Total energy: -3.07644082258680
Energy difference to previous iteration step: -0.00000155657018
Convergence: 0.186366E-07
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076440394622070
Information at iteration step: 4
Total electronic density (r-space): -0.3963075811 1.6036924189
Total energy: -3.07644013086688
Energy difference to previous iteration step: 0.00000069171991
Convergence: 0.822427E-08
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076440289572635
Information at iteration step: 5
Total electronic density (r-space): -0.3963065900 1.6036934100
Total energy: -3.07644039462207
Energy difference to previous iteration step: -0.00000026375519
Convergence: 0.311305E-08
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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Electronic density on regular grids: -0.3965243874 1.6034756126
Core density on regular grids: 2.0006479313 0.0006479313
Total charge density on r-space grids: 1.6041235439
Total charge density g-space grids: -1.8890262324
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -2.82094791773878
Core Hamiltonian energy: 0.38048474081135
Hartree energy: 0.20563657600639
Exchange-correlation energy: -0.84167687425322
Total energy: -3.07650347517427
outer SCF iter = 8 RMS gradient = 0.10E-02 energy = -3.0765034752
outer SCF loop converged in 8 iterations or 475 steps
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076476326304266
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076462736922413
MD_ENERGIES| Initialization proceeding
******************************** GO CP2K GO! **********************************
INITIAL POTENTIAL ENERGY[hartree] = -0.307646273692E+01
INITIAL KINETIC ENERGY[hartree] = 0.142506690448E-02
INITIAL TEMPERATURE[K] = 300.000
INITIAL VOLUME[bohr^3] = 0.145764026995E+04
INITIAL CELL LNTHS[bohr] = 0.1133836E+02 0.1133836E+02 0.1133836E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
******************************** GO CP2K GO! **********************************
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076439060793379
Information at iteration step: 1
Total electronic density (r-space): -0.3962967566 1.6037032434
Total energy: -3.07645312080088
Energy difference to previous iteration step: 0.00000961612153
Convergence: 0.397873E-01
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076440618822285
Information at iteration step: 2
Total electronic density (r-space): -0.3963115089 1.6036884911
Total energy: -3.07643906079338
Energy difference to previous iteration step: 0.00001406000750
Convergence: 0.504364E-07
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076439926085323
Information at iteration step: 3
Total electronic density (r-space): -0.3963049642 1.6036950358
Total energy: -3.07644061882228
Energy difference to previous iteration step: -0.00000155802891
Convergence: 0.187468E-07
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076440190342086
Information at iteration step: 4
Total electronic density (r-space): -0.3963074568 1.6036925432
Total energy: -3.07643992608532
Energy difference to previous iteration step: 0.00000069273696
Convergence: 0.828104E-08
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076440085037780
Information at iteration step: 5
Total electronic density (r-space): -0.3963064634 1.6036935366
Total energy: -3.07644019034209
Energy difference to previous iteration step: -0.00000026425676
Convergence: 0.313597E-08
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-2/H2-rtp_CN.inp.out
PZHETRD parameter number 11 had an illegal value
{ 1, 5}: On entry to
PZHETRD parameter number 11 had an illegal value
54 OT LS 0.95E-01 0.0 -3.0765548321
{ 0, 0}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 1}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 2}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 3}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 4}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 5}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 0}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 1}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 2}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 3}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 4}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 5}: On entry to
PZHETRD parameter number 11 had an illegal value
55 OT CG 0.95E-01 0.0 0.00099880 -3.0765034752 4.99E-05
*** SCF run converged in 55 steps ***
Electronic density on regular grids: -0.3965243874 1.6034756126
Core density on regular grids: 2.0006479313 0.0006479313
Total charge density on r-space grids: 1.6041235439
Total charge density g-space grids: -1.8890262324
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -2.82094791773878
Core Hamiltonian energy: 0.38048474081135
Hartree energy: 0.20563657600639
Exchange-correlation energy: -0.84167687425322
Total energy: -3.07650347517427
outer SCF iter = 8 RMS gradient = 0.10E-02 energy = -3.0765034752
outer SCF loop converged in 8 iterations or 475 steps
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076476326304266
Information at iteration step: 1
Total electronic density (r-space): -0.3963213416 1.6036786584
Total energy: -3.07646401995202
Energy difference to initial state: -0.00000128302961
Convergence: 0.397816E-01
Information at iteration step: 2
Total electronic density (r-space): -0.3963351269 1.6036648731
Total energy: -3.07646547005122
Energy difference to initial state: -0.00000145009920
Convergence: 0.485999E-07
Information at iteration step: 3
Total electronic density (r-space): -0.3963293675 1.6036706325
Total energy: -3.07646486083455
Energy difference to initial state: 0.00000060921667
Convergence: 0.170955E-07
Information at iteration step: 4
Total electronic density (r-space): -0.3963314609 1.6036685391
Total energy: -3.07646508274919
Energy difference to initial state: -0.00000022191464
Convergence: 0.709938E-08
Information at iteration step: 5
Total electronic density (r-space): -0.3963306711 1.6036693289
Total energy: -3.07646499902135
Energy difference to initial state: 0.00000008372784
Convergence: 0.256527E-08
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
2 run_propagation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-2/H2-rtp_ETRS_PADE.inp.out
PZHETRD parameter number 11 had an illegal value
{ 1, 5}: On entry to
PZHETRD parameter number 11 had an illegal value
54 OT LS 0.95E-01 0.0 -3.0765548321
{ 0, 0}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 1}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 2}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 3}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 4}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 5}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 0}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 1}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 2}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 3}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 4}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 5}: On entry to
PZHETRD parameter number 11 had an illegal value
55 OT CG 0.95E-01 0.0 0.00099880 -3.0765034752 4.99E-05
*** SCF run converged in 55 steps ***
Electronic density on regular grids: -0.3965243874 1.6034756126
Core density on regular grids: 2.0006479313 0.0006479313
Total charge density on r-space grids: 1.6041235439
Total charge density g-space grids: -1.8890262324
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -2.82094791773878
Core Hamiltonian energy: 0.38048474081135
Hartree energy: 0.20563657600639
Exchange-correlation energy: -0.84167687425322
Total energy: -3.07650347517427
outer SCF iter = 8 RMS gradient = 0.10E-02 energy = -3.0765034752
outer SCF loop converged in 8 iterations or 475 steps
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076476326304266
Information at iteration step: 1
Total electronic density (r-space): -0.3963210913 1.6036789087
Total energy: -3.07646379611648
Energy difference to initial state: -0.00000105919407
Convergence: 0.397868E-01
Information at iteration step: 2
Total electronic density (r-space): -0.3963348574 1.6036651426
Total energy: -3.07646524459055
Energy difference to initial state: -0.00000144847407
Convergence: 0.492116E-07
Information at iteration step: 3
Total electronic density (r-space): -0.3963291121 1.6036708879
Total energy: -3.07646463681919
Energy difference to initial state: 0.00000060777136
Convergence: 0.174748E-07
Information at iteration step: 4
Total electronic density (r-space): -0.3963311992 1.6036688008
Total energy: -3.07646485807233
Energy difference to initial state: -0.00000022125314
Convergence: 0.725120E-08
Information at iteration step: 5
Total electronic density (r-space): -0.3963304123 1.6036695877
Total energy: -3.07646477465306
Energy difference to initial state: 0.00000008341927
Convergence: 0.261863E-08
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
2 run_propagation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-2/H2-emd_restart.inp.out
Electronic density on regular grids: -0.3965243874 1.6034756126
Core density on regular grids: 2.0006479313 0.0006479313
Total charge density on r-space grids: 1.6041235439
Total charge density g-space grids: -1.8890262324
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -2.82094791773878
Core Hamiltonian energy: 0.38048474081135
Hartree energy: 0.20563657600639
Exchange-correlation energy: -0.84167687425322
Total energy: -3.07650347517427
outer SCF iter = 8 RMS gradient = 0.10E-02 energy = -3.0765034752
outer SCF loop converged in 8 iterations or 475 steps
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076476326304266
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076462736922413
MD_ENERGIES| Initialization proceeding
******************************** GO CP2K GO! **********************************
INITIAL POTENTIAL ENERGY[hartree] = -0.307646273692E+01
INITIAL KINETIC ENERGY[hartree] = 0.142506690448E-02
INITIAL TEMPERATURE[K] = 300.000
INITIAL VOLUME[bohr^3] = 0.145764026995E+04
INITIAL CELL LNTHS[bohr] = 0.1133836E+02 0.1133836E+02 0.1133836E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
******************************** GO CP2K GO! **********************************
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076439060793378
Information at iteration step: 1
Total electronic density (r-space): -0.3962967566 1.6037032434
Total energy: -3.07645312080088
Energy difference to previous iteration step: 0.00000961612153
Convergence: 0.397873E-01
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076440618822284
Information at iteration step: 2
Total electronic density (r-space): -0.3963115089 1.6036884911
Total energy: -3.07643906079338
Energy difference to previous iteration step: 0.00001406000750
Convergence: 0.504364E-07
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076439926085323
Information at iteration step: 3
Total electronic density (r-space): -0.3963049642 1.6036950358
Total energy: -3.07644061882228
Energy difference to previous iteration step: -0.00000155802891
Convergence: 0.187468E-07
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076440190342087
Information at iteration step: 4
Total electronic density (r-space): -0.3963074568 1.6036925432
Total energy: -3.07643992608532
Energy difference to previous iteration step: 0.00000069273696
Convergence: 0.828104E-08
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076440085037780
Information at iteration step: 5
Total electronic density (r-space): -0.3963064634 1.6036935366
Total energy: -3.07644019034209
Energy difference to previous iteration step: -0.00000026425676
Convergence: 0.313597E-08
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-2/H2-emd_restart-1.inp.out
*******************************************************************************
* ___ *
* / \ *
* [ABORT] The specified OLD file <H2_emd_rest-1.restart> cannot be opened. It *
* \___/ does not exist. Data directory path: *
* | /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/data *
* O/| *
* /| | *
* / \ common/cp_files.F:399 *
*******************************************************************************
===== Routine Calling Stack =====
2 handle_ext_restart
1 check_cp2k_input
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-2/H2-rtp_restart.inp.out
PZHETRD parameter number 11 had an illegal value
{ 1, 5}: On entry to
PZHETRD parameter number 11 had an illegal value
54 OT LS 0.95E-01 0.0 -3.0765548321
{ 0, 0}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 1}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 2}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 3}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 4}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 5}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 0}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 1}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 2}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 3}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 4}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 5}: On entry to
PZHETRD parameter number 11 had an illegal value
55 OT CG 0.95E-01 0.0 0.00099880 -3.0765034752 4.99E-05
*** SCF run converged in 55 steps ***
Electronic density on regular grids: -0.3965243874 1.6034756126
Core density on regular grids: 2.0006479313 0.0006479313
Total charge density on r-space grids: 1.6041235439
Total charge density g-space grids: -1.8890262324
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -2.82094791773878
Core Hamiltonian energy: 0.38048474081135
Hartree energy: 0.20563657600639
Exchange-correlation energy: -0.84167687425322
Total energy: -3.07650347517427
outer SCF iter = 8 RMS gradient = 0.10E-02 energy = -3.0765034752
outer SCF loop converged in 8 iterations or 475 steps
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076476326304266
Information at iteration step: 1
Total electronic density (r-space): -0.3963210913 1.6036789087
Total energy: -3.07646379611648
Energy difference to initial state: -0.00000105919407
Convergence: 0.397868E-01
Information at iteration step: 2
Total electronic density (r-space): -0.3963348574 1.6036651426
Total energy: -3.07646524459055
Energy difference to initial state: -0.00000144847407
Convergence: 0.492116E-07
Information at iteration step: 3
Total electronic density (r-space): -0.3963291121 1.6036708879
Total energy: -3.07646463681919
Energy difference to initial state: 0.00000060777136
Convergence: 0.174748E-07
Information at iteration step: 4
Total electronic density (r-space): -0.3963311992 1.6036688008
Total energy: -3.07646485807233
Energy difference to initial state: -0.00000022125314
Convergence: 0.725120E-08
Information at iteration step: 5
Total electronic density (r-space): -0.3963304123 1.6036695877
Total energy: -3.07646477465306
Energy difference to initial state: 0.00000008341927
Convergence: 0.261863E-08
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
2 run_propagation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack libderiv_max_am1=5
CP2K| libint_max_am=6
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Fri Jan 26 01:25:38 EST 2018
CP2K| Program compiled on login1.crc.pitt.edu
CP2K| Program compiled for h2p
CP2K| Data directory path /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/data
CP2K| Input file name H2-rtp_restart-1.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_SET
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2_rtp_rest
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type RT_PROPAGATION
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| Total number of message passing processes 12
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2643 v4 @ 3.40GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 264035296 264035296 264035296 264035296
MEMORY| MemFree 249270708 249270708 249270708 249270708
MEMORY| Buffers 373804 373804 373804 373804
MEMORY| Cached 10578916 10578916 10578916 10578916
MEMORY| Slab 1756864 1756864 1756864 1756864
MEMORY| SReclaimable 1684156 1684156 1684156 1684156
MEMORY| MemLikelyFree 261907584 261907584 261907584 261907584
GENERATE| WARNING:: No connections detected for Hydrogen - Atom Nr: 1 !
GENERATE| WARNING:: No connections detected for Hydrogen - Atom Nr: 2 !
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2017) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 60
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-03
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-03
max_scf 50
No outer loop optimization
step_size 5.00E-01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] The specified OLD file <H2_rtp_rest-RESTART.rtpwfn> cannot be *
* \___/ opened. It does not exist. Data directory path: *
* | /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/data *
* O/| *
* /| | *
* / \ common/cp_files.F:399 *
*******************************************************************************
===== Routine Calling Stack =====
2 read_rt_mos_from_restart
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-2/H2-rtp-efield.inp.out
PZHETRD parameter number 11 had an illegal value
{ 1, 5}: On entry to
PZHETRD parameter number 11 had an illegal value
54 OT LS 0.95E-01 0.0 -3.0765548321
{ 0, 0}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 1}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 2}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 3}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 4}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 5}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 0}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 1}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 2}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 3}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 4}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 5}: On entry to
PZHETRD parameter number 11 had an illegal value
55 OT CG 0.95E-01 0.0 0.00099880 -3.0765034752 4.99E-05
*** SCF run converged in 55 steps ***
Electronic density on regular grids: -0.3965243874 1.6034756126
Core density on regular grids: 2.0006479313 0.0006479313
Total charge density on r-space grids: 1.6041235439
Total charge density g-space grids: -1.8890262324
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -2.82094791773878
Core Hamiltonian energy: 0.38048474081135
Hartree energy: 0.20563657600639
Exchange-correlation energy: -0.84167687425322
Total energy: -3.07650347517427
outer SCF iter = 8 RMS gradient = 0.10E-02 energy = -3.0765034752
outer SCF loop converged in 8 iterations or 475 steps
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076476326304266
Information at iteration step: 1
Total electronic density (r-space): -1.4539939567 0.5460060433
Total energy: -0.80207901005892
Energy difference to initial state: 2.27438372686349
Convergence: 0.520066E-01
Information at iteration step: 2
Total electronic density (r-space): -1.4338961587 0.5661038413
Total energy: -0.80690012430088
Energy difference to initial state: -0.00482111424195
Convergence: 0.151440E-02
Information at iteration step: 3
Total electronic density (r-space): -1.4351730053 0.5648269947
Total energy: -0.80670265436297
Energy difference to initial state: 0.00019746993790
Convergence: 0.203445E-04
Information at iteration step: 4
Total electronic density (r-space): -1.4351172793 0.5648827207
Total energy: -0.80671288050444
Energy difference to initial state: -0.00001022614147
Convergence: 0.254159E-05
Information at iteration step: 5
Total electronic density (r-space): -1.4351183914 0.5648816086
Total energy: -0.80671268016920
Energy difference to initial state: 0.00000020033524
Convergence: 0.329440E-06
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
2 run_propagation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-2/H2-emd-efield.inp.out
Electronic density on regular grids: -0.4114012577 1.5885987423
Core density on regular grids: 2.0006479313 0.0006479313
Total charge density on r-space grids: 1.5892466736
Total charge density g-space grids: -1.8894304312
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -2.82094791773878
Core Hamiltonian energy: 0.37991740431056
Hartree energy: 0.20563382315461
Exchange-correlation energy: -0.84225507845257
Total energy: -3.05308429370874
outer SCF iter = 6 RMS gradient = 0.97E-03 energy = -3.0530842937
outer SCF loop converged in 6 iterations or 343 steps
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.053085996437801
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.053069440099258
MD_ENERGIES| Initialization proceeding
******************************** GO CP2K GO! **********************************
INITIAL POTENTIAL ENERGY[hartree] = -0.305306944010E+01
INITIAL KINETIC ENERGY[hartree] = 0.142506690448E-02
INITIAL TEMPERATURE[K] = 300.000
INITIAL VOLUME[bohr^3] = 0.145764026995E+04
INITIAL CELL LNTHS[bohr] = 0.1133836E+02 0.1133836E+02 0.1133836E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
******************************** GO CP2K GO! **********************************
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2.816221368574799
Information at iteration step: 1
Total electronic density (r-space): -0.5498863296 1.4501136704
Total energy: -2.82205449863869
Energy difference to previous iteration step: 0.23101494146056
Convergence: 0.395791E-01
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2.816364063645813
Information at iteration step: 2
Total electronic density (r-space): -0.5500722860 1.4499277140
Total energy: -2.81622136857480
Energy difference to previous iteration step: 0.00583313006389
Convergence: 0.195034E-03
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2.816346496393820
Information at iteration step: 3
Total electronic density (r-space): -0.5499584211 1.4500415789
Total energy: -2.81636406364581
Energy difference to previous iteration step: -0.00014269507101
Convergence: 0.163244E-05
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2.816347747627672
Information at iteration step: 4
Total electronic density (r-space): -0.5499675693 1.4500324307
Total energy: -2.81634649639382
Energy difference to previous iteration step: 0.00001756725199
Convergence: 0.149558E-06
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2.816347654717045
Information at iteration step: 5
Total electronic density (r-space): -0.5499668812 1.4500331188
Total energy: -2.81634774762767
Energy difference to previous iteration step: -0.00000125123385
Convergence: 0.161489E-07
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-2/H2-emd-efield-ramp.inp.out
Electronic density on regular grids: -0.3965243874 1.6034756126
Core density on regular grids: 2.0006479313 0.0006479313
Total charge density on r-space grids: 1.6041235439
Total charge density g-space grids: -1.8890262324
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -2.82094791773878
Core Hamiltonian energy: 0.38048474081135
Hartree energy: 0.20563657600639
Exchange-correlation energy: -0.84167687425322
Total energy: -3.07650347517427
outer SCF iter = 8 RMS gradient = 0.10E-02 energy = -3.0765034752
outer SCF loop converged in 8 iterations or 475 steps
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076476326304266
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076462736922413
MD_ENERGIES| Initialization proceeding
******************************** GO CP2K GO! **********************************
INITIAL POTENTIAL ENERGY[hartree] = -0.307646273692E+01
INITIAL KINETIC ENERGY[hartree] = 0.142506690448E-02
INITIAL TEMPERATURE[K] = 300.000
INITIAL VOLUME[bohr^3] = 0.145764026995E+04
INITIAL CELL LNTHS[bohr] = 0.1133836E+02 0.1133836E+02 0.1133836E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
******************************** GO CP2K GO! **********************************
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076439060793378
Information at iteration step: 1
Total electronic density (r-space): -0.3962967566 1.6037032434
Total energy: -3.07645312080088
Energy difference to previous iteration step: 0.00000961612153
Convergence: 0.397873E-01
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076440618822284
Information at iteration step: 2
Total electronic density (r-space): -0.3963115089 1.6036884911
Total energy: -3.07643906079338
Energy difference to previous iteration step: 0.00001406000750
Convergence: 0.504364E-07
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076439926085323
Information at iteration step: 3
Total electronic density (r-space): -0.3963049642 1.6036950358
Total energy: -3.07644061882228
Energy difference to previous iteration step: -0.00000155802891
Convergence: 0.187468E-07
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076440190342087
Information at iteration step: 4
Total electronic density (r-space): -0.3963074568 1.6036925432
Total energy: -3.07643992608532
Energy difference to previous iteration step: 0.00000069273696
Convergence: 0.828104E-08
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076440085037780
Information at iteration step: 5
Total electronic density (r-space): -0.3963064634 1.6036935366
Total energy: -3.07644019034209
Energy difference to previous iteration step: -0.00000026425676
Convergence: 0.313597E-08
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-2/H2-emd-efield-custom.inp.out :
POTENTIAL ENERGY : ref = -0.902238072010 new = -0.307601780646E+01
relative error : 7.06686330e-01 > numerical tolerance = 1e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-2/H2-rtp_ETRS_ARNOLDI.inp.out
PZHETRD parameter number 11 had an illegal value
{ 1, 5}: On entry to
PZHETRD parameter number 11 had an illegal value
54 OT LS 0.95E-01 0.0 -3.0765548321
{ 0, 0}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 1}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 2}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 3}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 4}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 5}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 0}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 1}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 2}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 3}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 4}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 5}: On entry to
PZHETRD parameter number 11 had an illegal value
55 OT CG 0.95E-01 0.0 0.00099880 -3.0765034752 4.99E-05
*** SCF run converged in 55 steps ***
Electronic density on regular grids: -0.3965243874 1.6034756126
Core density on regular grids: 2.0006479313 0.0006479313
Total charge density on r-space grids: 1.6041235439
Total charge density g-space grids: -1.8890262324
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -2.82094791773878
Core Hamiltonian energy: 0.38048474081135
Hartree energy: 0.20563657600639
Exchange-correlation energy: -0.84167687425322
Total energy: -3.07650347517427
outer SCF iter = 8 RMS gradient = 0.10E-02 energy = -3.0765034752
outer SCF loop converged in 8 iterations or 475 steps
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076476326304266
Information at iteration step: 1
Total electronic density (r-space): -0.3963210913 1.6036789087
Total energy: -3.07646379611648
Energy difference to initial state: -0.00000105919406
Convergence: 0.397868E-01
Information at iteration step: 2
Total electronic density (r-space): -0.3963348574 1.6036651426
Total energy: -3.07646524459054
Energy difference to initial state: -0.00000144847407
Convergence: 0.492116E-07
Information at iteration step: 3
Total electronic density (r-space): -0.3963291121 1.6036708879
Total energy: -3.07646463681918
Energy difference to initial state: 0.00000060777136
Convergence: 0.174748E-07
Information at iteration step: 4
Total electronic density (r-space): -0.3963311992 1.6036688008
Total energy: -3.07646485807232
Energy difference to initial state: -0.00000022125314
Convergence: 0.725120E-08
Information at iteration step: 5
Total electronic density (r-space): -0.3963304123 1.6036695877
Total energy: -3.07646477465305
Energy difference to initial state: 0.00000008341927
Convergence: 0.261863E-08
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
2 run_propagation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-2/H2-emd_ETRS_ARNOLDI.inp.out :
Total energy: : ref = -17.085427015 new = -54.92327302908139
relative error : 6.88921907e-01 > numerical tolerance = 1e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-6-3/si8_lsd_broy_wc_rst.inp.out
Number of molecular orbitals: 36
Spin 2
Number of electrons: 16
Number of occupied orbitals: 16
Number of molecular orbitals: 36
Number of orbital functions: 104
Number of independent orbital functions: 104
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.195541 -3.582494092186
2 0.773517E-01 -3.657362253026
3 0.413237E-02 -3.666974954558
4 0.237669E-02 -3.666990677417
5 0.213903E-02 -3.666992145309
6 0.199987E-02 -3.666992932869
7 0.243200E-05 -3.666998397025
8 0.782699E-08 -3.666998397033
Energy components [Hartree] Total Energy :: -3.666998397033
Band Energy :: -1.003216345610
Kinetic Energy :: 1.369497204524
Potential Energy :: -5.036495601557
Virial (-V/T) :: 3.677623864378
Core Energy :: -5.652967288373
XC Energy :: -0.972340293300
Coulomb Energy :: 2.958309184640
Total Pseudopotential Energy :: -7.068603880017
Local Pseudopotential Energy :: -7.902613087561
Nonlocal Pseudopotential Energy :: 0.834009207544
Confinement :: 0.461393871202
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.374799 -10.198801
1 1 2.000 -0.126809 -3.450652
Total Electron Density at R=0: 0.000023
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
16 15.731 1.017
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
16 15.731 1.017
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.20E+00 0.1 310.30097431 19560792.3118266203 1.96E+07
2 Broy./Diag. 0.20E+00 0.1 13.66364364 16452689.8250499703 -3.11E+06
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Bad condition number R_COND = 0.000E+00 (smaller than the machine *
* | working precision) *
* O/| *
* /| | *
* / \ common/mathlib.F:709 *
*******************************************************************************
===== Routine Calling Stack =====
6 broyden_mixing
5 gspace_mixing
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list.inp.out
Number of molecular orbitals: 36
Spin 2
Number of electrons: 16
Number of occupied orbitals: 16
Number of molecular orbitals: 36
Number of orbital functions: 104
Number of independent orbital functions: 104
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.195541 -3.582494092186
2 0.773517E-01 -3.657362253026
3 0.413237E-02 -3.666974954558
4 0.237669E-02 -3.666990677417
5 0.213903E-02 -3.666992145309
6 0.199987E-02 -3.666992932869
7 0.243200E-05 -3.666998397025
8 0.782699E-08 -3.666998397033
Energy components [Hartree] Total Energy :: -3.666998397033
Band Energy :: -1.003216345610
Kinetic Energy :: 1.369497204524
Potential Energy :: -5.036495601557
Virial (-V/T) :: 3.677623864378
Core Energy :: -5.652967288373
XC Energy :: -0.972340293300
Coulomb Energy :: 2.958309184640
Total Pseudopotential Energy :: -7.068603880017
Local Pseudopotential Energy :: -7.902613087561
Nonlocal Pseudopotential Energy :: 0.834009207544
Confinement :: 0.461393871202
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.374799 -10.198801
1 1 2.000 -0.126809 -3.450652
Total Electron Density at R=0: 0.000023
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
16 15.731 1.017
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
16 15.731 1.017
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.20E+00 0.1 310.30097431 19560792.3118266203 1.96E+07
2 Broy./Diag. 0.20E+00 0.1 13.66364364 16452689.8250499703 -3.11E+06
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Bad condition number R_COND = 0.000E+00 (smaller than the machine *
* | working precision) *
* O/| *
* /| | *
* / \ common/mathlib.F:709 *
*******************************************************************************
===== Routine Calling Stack =====
6 broyden_mixing
5 gspace_mixing
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list_rst.inp.out
Number of molecular orbitals: 36
Spin 2
Number of electrons: 16
Number of occupied orbitals: 16
Number of molecular orbitals: 36
Number of orbital functions: 104
Number of independent orbital functions: 104
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.195541 -3.582494092186
2 0.773517E-01 -3.657362253026
3 0.413237E-02 -3.666974954558
4 0.237669E-02 -3.666990677417
5 0.213903E-02 -3.666992145309
6 0.199987E-02 -3.666992932869
7 0.243200E-05 -3.666998397025
8 0.782699E-08 -3.666998397033
Energy components [Hartree] Total Energy :: -3.666998397033
Band Energy :: -1.003216345610
Kinetic Energy :: 1.369497204524
Potential Energy :: -5.036495601557
Virial (-V/T) :: 3.677623864378
Core Energy :: -5.652967288373
XC Energy :: -0.972340293300
Coulomb Energy :: 2.958309184640
Total Pseudopotential Energy :: -7.068603880017
Local Pseudopotential Energy :: -7.902613087561
Nonlocal Pseudopotential Energy :: 0.834009207544
Confinement :: 0.461393871202
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.374799 -10.198801
1 1 2.000 -0.126809 -3.450652
Total Electron Density at R=0: 0.000023
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
16 15.731 1.017
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
16 15.731 1.017
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.20E+00 0.1 310.30097431 19560792.3118266203 1.96E+07
2 Broy./Diag. 0.20E+00 0.1 13.66364364 16452689.8250499703 -3.11E+06
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Bad condition number R_COND = 0.000E+00 (smaller than the machine *
* | working precision) *
* O/| *
* /| | *
* / \ common/mathlib.F:709 *
*******************************************************************************
===== Routine Calling Stack =====
6 broyden_mixing
5 gspace_mixing
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-6-3/si8_lsd_broy_fm0.2.inp.out :
Fermi energy: : ref = -0.049499 new = -2.772990
relative error : 9.82149593e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-6-3/c8_kerker.inp.out :
Total energy: : ref = -44.11857262373198 new = 38.63045009480378
relative error : 2.14206727e+00 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-6-3/c8_pmix.inp.out :
Total energy: : ref = -43.56688822488132 new = 49852240.17226476222277
relative error : 1.00000087e+00 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-6-3/c8_pmix_gapw.inp.out :
Total energy: : ref = -41.112666150133407 new = 51789257.89766596257687
relative error : 1.00000079e+00 > numerical tolerance = 5e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-2/H2O-hybrid-b3lyp-g03.inp.out :
Total energy: : ref = -76.41035425153540 new = -114.44084208758480
relative error : 3.32315694e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-2/CH3-hybrid-b3lyp-lsd-g03.inp.out :
Total energy: : ref = -39.833524645928193 new = -54.70374182650064
relative error : 2.71831810e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-2/CH3-hybrid-handh-lsd.inp.out :
Total energy: : ref = -39.504160757378472 new = -49.15839341200965
relative error : 1.96390321e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-2/CH3-hybrid-handhlyp-lsd.inp.out :
Total energy: : ref = -39.823749646832162 new = -49.36905729331055
relative error : 1.93345957e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-2/CH3-hybrid-pbe0-lsd.inp.out :
Total energy: : ref = -39.780042915982101 new = -55.94667974267819
relative error : 2.88965081e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-2/NE-hybrid-HSE03-lda.inp.out :
Total energy: : ref = -128.91384797313992 new = -191.07516540547948
relative error : 3.25323897e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-2/NE-hybrid-HSE06-lda.inp.out :
Total energy: : ref = -128.80112152310457 new = -190.44192903375873
relative error : 3.23672459e-01 > numerical tolerance = 9e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-4.inp.out :
ENERGY| Total FORCE_EVAL : ref = -65.156510147174032 new = -65.166251025413345
relative error : 1.49477346e-04 > numerical tolerance = 1e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_11.inp.out
MEMORY| Cached 10602348 10602348 10602348 10602348
MEMORY| Slab 1757104 1757104 1757104 1757104
MEMORY| SReclaimable 1684336 1684336 1684336 1684336
MEMORY| MemLikelyFree 261895752 261895752 261897644 261897486
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 3375.000
CELL_TOP| Vector a [angstrom 15.000 0.000 0.000 |a| = 15.000
CELL_TOP| Vector b [angstrom 0.000 15.000 0.000 |b| = 15.000
CELL_TOP| Vector c [angstrom 0.000 0.000 15.000 |c| = 15.000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: YES
*** WARNING in topology_amber.F:211 :: No VELOCITY or BOX information ***
*** found in CRD file. ***
*** WARNING in topology_amber.F:260 :: BOX information missing in CRD ***
*** file. ***
CELL| Volume [angstrom^3]: 3375.000
CELL| Vector a [angstrom]: 15.000 0.000 0.000 |a| = 15.000
CELL| Vector b [angstrom]: 0.000 15.000 0.000 |b| = 15.000
CELL| Vector c [angstrom]: 0.000 0.000 15.000 |c| = 15.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 3375.000
CELL_REF| Vector a [angstrom 15.000 0.000 0.000 |a| = 15.000
CELL_REF| Vector b [angstrom 0.000 15.000 0.000 |b| = 15.000
CELL_REF| Vector c [angstrom 0.000 0.000 15.000 |c| = 15.000
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
forrtl: severe (64): input conversion error, unit -5, file Internal Formatted Read
Image PC Routine Line Source
cp2k.popt 00000000090DF72C Unknown Unknown Unknown
cp2k.popt 0000000009105E66 Unknown Unknown Unknown
cp2k.popt 0000000000CFCAA4 Unknown Unknown Unknown
cp2k.popt 000000000089E3A7 Unknown Unknown Unknown
cp2k.popt 000000000089DEEB Unknown Unknown Unknown
cp2k.popt 0000000000EFE04F Unknown Unknown Unknown
cp2k.popt 0000000000CA8876 Unknown Unknown Unknown
cp2k.popt 0000000000C91D9B Unknown Unknown Unknown
cp2k.popt 0000000000E900BF Unknown Unknown Unknown
cp2k.popt 0000000000412590 Unknown Unknown Unknown
cp2k.popt 0000000000409F77 Unknown Unknown Unknown
cp2k.popt 0000000000408C1E Unknown Unknown Unknown
libc-2.17.so 00007F0B8C4D8C05 __libc_start_main Unknown Unknown
cp2k.popt 0000000000408B29 Unknown Unknown Unknown
EXIT CODE: 64 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-2/H2O-32-dftb-trs4.inp.out :
ENERGY| Total FORCE_EVAL : ref = -32.574186647231741 new = -32.580662498436183
relative error : 1.98763644e-04 > numerical tolerance = 1e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-5.inp.out :
ENERGY| Total FORCE_EVAL : ref = -65.156509908278281 new = -65.166250784275178
relative error : 1.49477312e-04 > numerical tolerance = 1e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-6.inp.out :
ENERGY| Total FORCE_EVAL : ref = -65.156510147174032 new = -65.166251025413345
relative error : 1.49477346e-04 > numerical tolerance = 1e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-4-2/HeH-noconstraint.inp.out :
Total energy: : ref = -3.01067446615063 new = -6.05724575517971
relative error : 5.02963131e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward.inp.out :
Total energy: : ref = -2.80114428543899 new = -6.05719635384612
relative error : 5.37551018e-01 > numerical tolerance = 9e-04
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-4-2/HeH-cdft-newton-fd2.inp.out :
Total energy: : ref = -2.71354237564800 new = -6.05719635384612
relative error : 5.52013470e-01 > numerical tolerance = 9e-04
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1central.inp.out :
Total energy: : ref = -2.76375295298293 new = -6.05719635384612
relative error : 5.43724061e-01 > numerical tolerance = 3e-04
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-4-2/HeH-cdft-newton-ls-fd2backward.inp.out :
Total energy: : ref = -2.44853002459689 new = -6.05719635384612
relative error : 5.95765123e-01 > numerical tolerance = 2e-03
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward-restjacobian.inp.out :
Total energy: : ref = -2.80098856516107 new = -6.05719635384612
relative error : 5.37576727e-01 > numerical tolerance = 9e-04
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-4-2/HeH-cdft-newton-contls-fd2backward.inp.out :
Total energy: : ref = -2.43211811596821 new = -6.05719635384612
relative error : 5.98474612e-01 > numerical tolerance = 2e-03
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-2/H2O-32_PME.inp.out :
POTENTIAL ENERGY : ref = -0.611544181350E+00 new = -0.630401108957E+00
relative error : 2.99125864e-02 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-2/water_IPBV.inp.out :
POTENTIAL ENERGY : ref = -7.7442661855899999 new = -0.789333439896E+01
relative error : 1.88853285e-02 > numerical tolerance = 1e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-2/water_IPBV_flex.inp.out :
POTENTIAL ENERGY : ref = -6.42809999235 new = -0.657213314816E+01
relative error : 2.19157392e-02 > numerical tolerance = 9e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-5/h2o-gapw-1.inp.out
GAPW| Exc from hard and soft atomic rho1: -4.89350506806544
GAPW| local Eh = 1 center integrals: -8.21350842852374
Total energy: -88.64864288881849
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -88.648642888818486
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 9.7468744809 7.6094792804
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 4 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 9.5566052103 7.5056283330
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 -1.231284 -1.239036 0.065517 1.059980
state 2 -1.820236 -0.963581 -0.023104 5.228295
state 3 0.002740 0.224793 0.000376 0.055460
state 4 0.041121 -0.198142 -0.560349 1.658454
state 5 0.902505 -1.042977 0.220399 1.554417
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -88.94967786240595
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 5 selected response functions out of 5 for spin 1
CURRENT| There is a total of 5 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.2019024648002656E+03
CURRENT| current_operators: CheckSum L_y = 0.2992097752294481E+03
CURRENT| current_operators: CheckSum L_z = 0.3916284669568749E+03
CURRENT| current_operators: CheckSum P_x = 0.2087303080166585E+02
CURRENT| current_operators: CheckSum P_y = 0.2042886101128393E+02
CURRENT| current_operators: CheckSum P_z = 0.2001985727241414E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0317523701 0.01
2 PCG F 0.12E+01 0.0281406538 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-5/h2o-gapw-3.inp.out
GAPW| Exc from hard and soft atomic rho1: -4.89350506806544
GAPW| local Eh = 1 center integrals: -8.21350842852374
Total energy: -88.64864288881849
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -88.648642888818486
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 9.7468744809 7.6094792804
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 4 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 9.5566052103 7.5056283330
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 -1.231284 -1.239036 0.065517 1.059980
state 2 -1.820236 -0.963581 -0.023104 5.228295
state 3 0.002740 0.224793 0.000376 0.055460
state 4 0.041121 -0.198142 -0.560349 1.658454
state 5 0.902505 -1.042977 0.220399 1.554417
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -88.94967786240595
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 5 selected response functions out of 5 for spin 1
CURRENT| There is a total of 5 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.2019024648002656E+03
CURRENT| current_operators: CheckSum L_y = 0.2992097752294481E+03
CURRENT| current_operators: CheckSum L_z = 0.3916284669568749E+03
CURRENT| current_operators: CheckSum P_x = 0.2087303080166585E+02
CURRENT| current_operators: CheckSum P_y = 0.2042886101128393E+02
CURRENT| current_operators: CheckSum P_z = 0.2001985727241414E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0317523701 0.01
2 PCG F 0.12E+01 0.0281406538 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-5/o2-gapw-uks-1.inp.out
Present Max. gradient = 8.449743895667701E-002
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 21.1528114041 17.1909083057
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 20.3145427090 15.9016645013
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 2 converged in 9 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 18.3968066553 13.5505744086
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.265548 0.083165 0.865206 2.453092
state 2 -0.345877 -0.125819 0.141279 2.123181
state 3 0.175963 -0.510268 1.172757 2.098297
state 4 -0.093306 0.479386 0.831628 1.029369
state 5 -0.085068 -0.124267 -0.522375 3.170712
state 6 0.196849 0.480116 -0.988813 2.188647
state 7 -0.285217 0.223420 1.310153 2.939280
state 8 0.491356 0.020413 -0.336772 3.265982
state 9 -0.243308 -0.235589 -1.598196 1.884250
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.067204 0.057855 -0.376857 4.775413
state 2 0.109248 -0.533612 1.132114 1.153581
state 3 0.532777 0.266019 -0.239682 1.482264
state 4 0.417995 0.033199 0.711613 6.029079
state 5 -0.260127 -0.070077 0.259258 1.895180
state 6 -0.199167 0.512175 1.035008 1.315337
state 7 -0.039361 -0.067802 1.662741 1.745952
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -86.54664526281650
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 9 selected response functions out of 9 for spin 1
CURRENT| There is a total of 9 (clustered) center(s) for spin 1
CURRENT| Compute 7 selected response functions out of 7 for spin 2
CURRENT| There is a total of 7 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1629772034194799E+04
CURRENT| current_operators: CheckSum L_y = 0.1621313028429770E+04
CURRENT| current_operators: CheckSum L_z = 0.6091033936631671E+03
CURRENT| current_operators: CheckSum P_x = 0.3006601188679451E+02
CURRENT| current_operators: CheckSum P_y = 0.3006601188679450E+02
CURRENT| current_operators: CheckSum P_z = 0.3081075946956298E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0016298209 0.02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-5/o2-gapw-uks-3.inp.out
Present Max. gradient = 8.449743895667701E-002
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 21.1528114041 17.1909083057
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 20.3145427090 15.9016645013
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 2 converged in 9 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 18.3968066553 13.5505744086
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.265548 0.083165 0.865206 2.453092
state 2 -0.345877 -0.125819 0.141279 2.123181
state 3 0.175963 -0.510268 1.172757 2.098297
state 4 -0.093306 0.479386 0.831628 1.029369
state 5 -0.085068 -0.124267 -0.522375 3.170712
state 6 0.196849 0.480116 -0.988813 2.188647
state 7 -0.285217 0.223420 1.310153 2.939280
state 8 0.491356 0.020413 -0.336772 3.265982
state 9 -0.243308 -0.235589 -1.598196 1.884250
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.067204 0.057855 -0.376857 4.775413
state 2 0.109248 -0.533612 1.132114 1.153581
state 3 0.532777 0.266019 -0.239682 1.482264
state 4 0.417995 0.033199 0.711613 6.029079
state 5 -0.260127 -0.070077 0.259258 1.895180
state 6 -0.199167 0.512175 1.035008 1.315337
state 7 -0.039361 -0.067802 1.662741 1.745952
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -86.54664526281650
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 9 selected response functions out of 9 for spin 1
CURRENT| There is a total of 9 (clustered) center(s) for spin 1
CURRENT| Compute 7 selected response functions out of 7 for spin 2
CURRENT| There is a total of 7 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1629772034194799E+04
CURRENT| current_operators: CheckSum L_y = 0.1621313028429770E+04
CURRENT| current_operators: CheckSum L_z = 0.6091033936631671E+03
CURRENT| current_operators: CheckSum P_x = 0.3006601188679451E+02
CURRENT| current_operators: CheckSum P_y = 0.3006601188679450E+02
CURRENT| current_operators: CheckSum P_z = 0.3081075946956298E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0016298209 0.02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-shell-pol/input_rigid.inp.out :
ENERGY| Total FORCE_EVAL : ref = -178.836492438299302 new = -289.653676051222249
relative error : 3.82585110e-01 > numerical tolerance = 1e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-shell-pol/input_shell.inp.out :
ENERGY| Total FORCE_EVAL : ref = -178.836492441821463 new = -289.653676046222529
relative error : 3.82585110e-01 > numerical tolerance = 1e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/TMC/regtest_ana_on_the_fly/TMC_ana_start_with_exist_traj.inp.out :
X= : ref = 0.49448804287808246 new = 3.13578468758589
relative error : 8.42308037e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/TMC/regtest_ana_on_the_fly/TMC_ana_restart.inp.out :
X= : ref = 0.53023035795615681 new = 2.57421041868004
relative error : 7.94022138e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-stress/LiH-stress-lda-rks.inp.out
Iteration Convergence Energy [au]
*******************************************************************************
1 0.109705 -7.254888887327
2 0.199996E-01 -7.256003466505
3 0.556891E-04 -7.256042508584
4 0.743258E-07 -7.256042508903
Energy components [Hartree] Total Energy :: -7.256042508903
Band Energy :: -3.733170471898
Kinetic Energy :: 6.558666571588
Potential Energy :: -13.814709080491
Virial (-V/T) :: 2.106328920628
Core Energy :: -9.650654288194
XC Energy :: -1.643819708382
Coulomb Energy :: 4.038431487673
Total Pseudopotential Energy :: -16.238976731363
Local Pseudopotential Energy :: -16.238976731363
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.296558715814
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -1.837818 -50.009566
2 0 1.000 -0.057535 -1.565602
Total Electron Density at R=0: 5.557984
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.147194E-02 -0.421723901354
2 0.157151E-03 -0.421726136113
3 0.196372E-07 -0.421726161876
Energy components [Hartree] Total Energy :: -0.421726161876
Band Energy :: -0.187781883944
Kinetic Energy :: 0.476583501106
Potential Energy :: -0.898309662982
Virial (-V/T) :: 1.884894590133
Core Energy :: -0.480158457322
XC Energy :: -0.252038637745
Coulomb Energy :: 0.310470933191
Total Pseudopotential Energy :: -0.973396601169
Local Pseudopotential Energy :: -0.973396601169
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.166546427411
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.187782 -5.109805
Total Electron Density at R=0: 0.222985
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
16 18.407 0.869
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
11 qs_ks_build_kohn_sham_matrix
10 rebuild_ks_matrix
9 qs_ks_update_qs_env
8 scf_env_do_scf_inner_loop
7 scf_env_do_scf
6 qs_energies
5 qs_forces
4 cp_eval_at
3 geoopt_bfgs
2 cp_geo_opt
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-stress/LiH-stress-lda-uks.inp.out :
1/3 Trace(stress tensor): : ref = -5.413E-02 new = 1.678E+01
relative error : 1.00322586e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-stress/LiH-stress-pbe-rks.inp.out
Iteration Convergence Energy [au]
*******************************************************************************
1 0.108041 -7.255569193090
2 0.197192E-01 -7.256651151326
3 0.560839E-04 -7.256689161953
4 0.746319E-07 -7.256689162278
Energy components [Hartree] Total Energy :: -7.256689162278
Band Energy :: -3.730991910183
Kinetic Energy :: 6.571038473145
Potential Energy :: -13.827727635423
Virial (-V/T) :: 2.104344342517
Core Energy :: -9.653176539821
XC Energy :: -1.645225133464
Coulomb Energy :: 4.041712511007
Total Pseudopotential Energy :: -16.253863667768
Local Pseudopotential Energy :: -16.253863667768
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.296486548013
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -1.836703 -49.979220
2 0 1.000 -0.057587 -1.567014
Total Electron Density at R=0: 5.571040
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.147171E-02 -0.421727508232
2 0.157127E-03 -0.421729742287
3 0.196305E-07 -0.421729768042
Energy components [Hartree] Total Energy :: -0.421729768042
Band Energy :: -0.187784892982
Kinetic Energy :: 0.476586058218
Potential Energy :: -0.898315826260
Virial (-V/T) :: 1.884897408913
Core Energy :: -0.480162262865
XC Energy :: -0.252039217355
Coulomb Energy :: 0.310471712178
Total Pseudopotential Energy :: -0.973402893913
Local Pseudopotential Energy :: -0.973402893913
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.166545728300
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.187785 -5.109887
Total Electron Density at R=0: 0.222987
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
16 18.347 0.872
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
11 qs_ks_build_kohn_sham_matrix
10 rebuild_ks_matrix
9 qs_ks_update_qs_env
8 scf_env_do_scf_inner_loop
7 scf_env_do_scf
6 qs_energies
5 qs_forces
4 cp_eval_at
3 geoopt_bfgs
2 cp_geo_opt
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-stress/LiH-stress-pbe-uks.inp.out :
1/3 Trace(stress tensor): : ref = 1.151E-01 new = 6.680E+00
relative error : 9.82769461e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hirshfeld/htest_1.inp.out :
Total energy: : ref = -17.146036415769402 new = -57.39484338366353
relative error : 7.01261727e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hirshfeld/htest_2.inp.out :
Total energy: : ref = -17.146036415769402 new = -57.39484338366353
relative error : 7.01261727e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hirshfeld/htest_3.inp.out :
Total energy: : ref = -17.146036415769402 new = -57.39484338366353
relative error : 7.01261727e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hirshfeld/htest_4.inp.out :
Total energy: : ref = -17.146036415769402 new = -57.39484338366353
relative error : 7.01261727e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hirshfeld/htest_5.inp.out :
Total energy: : ref = -17.146036415769402 new = -57.39484338366353
relative error : 7.01261727e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hirshfeld/htest_6.inp.out :
Total energy: : ref = -17.146036415769402 new = -57.39484338366353
relative error : 7.01261727e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hirshfeld/htest_7.inp.out
GLOBAL| Project name Htest
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type ENERGY
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| Total number of message passing processes 12
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2643 v4 @ 3.40GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 264035296 264035296 264035296 264035296
MEMORY| MemFree 249203948 249203948 249203948 249203948
MEMORY| Buffers 373804 373804 373804 373804
MEMORY| Cached 10640276 10640276 10640276 10640276
MEMORY| Slab 1758468 1758468 1758468 1758468
MEMORY| SReclaimable 1685596 1685596 1685596 1685596
MEMORY| MemLikelyFree 261903624 261903624 261903624 261903624
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2017) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-04
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Number of orbital functions: 23
Number of independent orbital functions: 23
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hirshfeld/htest_8.inp.out
GLOBAL| Project name Htest
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type ENERGY
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| Total number of message passing processes 12
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2643 v4 @ 3.40GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 264035296 264035296 264035296 264035296
MEMORY| MemFree 249201120 249201120 249201120 249201120
MEMORY| Buffers 373804 373804 373804 373804
MEMORY| Cached 10640056 10640056 10640056 10640056
MEMORY| Slab 1758252 1758252 1758252 1758252
MEMORY| SReclaimable 1685468 1685468 1685468 1685468
MEMORY| MemLikelyFree 261900448 261900448 261900448 261900448
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2017) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-04
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Number of orbital functions: 23
Number of independent orbital functions: 23
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hirshfeld/htest_9.inp.out
GLOBAL| Project name Htest
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type ENERGY
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| Total number of message passing processes 12
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2643 v4 @ 3.40GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 264035296 264035296 264035296 264035296
MEMORY| MemFree 249201376 249201376 249201376 249201376
MEMORY| Buffers 373804 373804 373804 373804
MEMORY| Cached 10640056 10640056 10640056 10640056
MEMORY| Slab 1758252 1758252 1758252 1758252
MEMORY| SReclaimable 1685468 1685468 1685468 1685468
MEMORY| MemLikelyFree 261900704 261900704 261900704 261900704
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2017) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-04
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Number of orbital functions: 23
Number of independent orbital functions: 23
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hirshfeld/hlsd_1.inp.out :
Total energy: : ref = -16.81101156919301 new = -58.74688678596394
relative error : 7.13839958e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hirshfeld/hlsd_2.inp.out :
Total energy: : ref = -16.811011569192999 new = -58.74688678596394
relative error : 7.13839958e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hirshfeld/hlsd_3.inp.out :
Total energy: : ref = -16.811011569192999 new = -58.74688678596394
relative error : 7.13839958e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hirshfeld/hlsd_4.inp.out :
Total energy: : ref = -16.81101156919301 new = -58.74688678596394
relative error : 7.13839958e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hirshfeld/hlsd_5.inp.out :
Total energy: : ref = -16.81101156919301 new = -58.74688678596394
relative error : 7.13839958e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hirshfeld/hlsd_6.inp.out
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2643 v4 @ 3.40GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 264035296 264035296 264035296 264035296
MEMORY| MemFree 249203448 249203448 249203448 249203448
MEMORY| Buffers 373804 373804 373804 373804
MEMORY| Cached 10641908 10641908 10641908 10641908
MEMORY| Slab 1758116 1758116 1758116 1758116
MEMORY| SReclaimable 1685528 1685528 1685528 1685528
MEMORY| MemLikelyFree 261904688 261904688 261904688 261904688
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2017) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-04
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
Spin 1
Number of electrons: 4
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Spin 2
Number of electrons: 3
Number of occupied orbitals: 3
Number of molecular orbitals: 3
Number of orbital functions: 23
Number of independent orbital functions: 23
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hirshfeld/hlsd_7.inp.out
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2643 v4 @ 3.40GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 264035296 264035296 264035296 264035296
MEMORY| MemFree 249198580 249198580 249198952 249198704
MEMORY| Buffers 373804 373804 373804 373804
MEMORY| Cached 10642972 10642972 10642972 10642972
MEMORY| Slab 1758116 1758116 1758116 1758116
MEMORY| SReclaimable 1685528 1685528 1685528 1685528
MEMORY| MemLikelyFree 261900884 261900884 261901256 261901008
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2017) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-04
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
Spin 1
Number of electrons: 4
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Spin 2
Number of electrons: 3
Number of occupied orbitals: 3
Number of molecular orbitals: 3
Number of orbital functions: 23
Number of independent orbital functions: 23
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hirshfeld/hlsd_8.inp.out
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2643 v4 @ 3.40GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 264035296 264035296 264035296 264035296
MEMORY| MemFree 249195468 249195096 249195468 249195437
MEMORY| Buffers 373804 373804 373804 373804
MEMORY| Cached 10644568 10644568 10644568 10644568
MEMORY| Slab 1758116 1758116 1758116 1758116
MEMORY| SReclaimable 1685528 1685528 1685528 1685528
MEMORY| MemLikelyFree 261899368 261898996 261899368 261899337
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2017) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-04
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
Spin 1
Number of electrons: 4
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Spin 2
Number of electrons: 3
Number of occupied orbitals: 3
Number of molecular orbitals: 3
Number of orbital functions: 23
Number of independent orbital functions: 23
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hirshfeld/hlsd_9.inp.out
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2643 v4 @ 3.40GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 264035296 264035296 264035296 264035296
MEMORY| MemFree 249198676 249198676 249198676 249198676
MEMORY| Buffers 373804 373804 373804 373804
MEMORY| Cached 10645100 10645100 10645100 10645100
MEMORY| Slab 1758116 1758116 1758116 1758116
MEMORY| SReclaimable 1685528 1685528 1685528 1685528
MEMORY| MemLikelyFree 261903108 261903108 261903108 261903108
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2017) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-04
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
Spin 1
Number of electrons: 4
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Spin 2
Number of electrons: 3
Number of occupied orbitals: 3
Number of molecular orbitals: 3
Number of orbital functions: 23
Number of independent orbital functions: 23
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 scf_env_do_scf_inner_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp.out :
Total energy: : ref = -1.11673069976103 new = -3.26130012833204
relative error : 6.57581132e-01 > numerical tolerance = 4e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp.out :
Total energy: : ref = -1.11673069976103 new = -3.26039343056749
relative error : 6.57485907e-01 > numerical tolerance = 4e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp.out :
Total energy: : ref = -1.1544043800683801 new = -3.29774192680601
relative error : 6.49940958e-01 > numerical tolerance = 4e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp.out
30 1 Cu 4.706000 2.904500 2.404500 0.00 63.5460
31 1 Cu 1.103000 6.507500 2.404500 0.00 63.5460
32 1 Cu 4.706000 6.507500 2.404500 0.00 63.5460
33 2 _QM_ 3.103000 3.603000 5.000000 0.00 1.0079
34 2 _QM_ 4.103000 3.603000 5.000000 0.00 1.0079
QMMM| Information on the QM/MM Electrostatic Potential:
QMMM| No QM/MM Electrostatic coupling. Just Mechanical Coupling!
MM DIPOLE [BERRY PHASE](A.U.)| 0.000000 0.000000 0.000000
MM DIPOLE [BERRY PHASE](Debye)| 0.000000 0.000000 0.000000
MM DIPOLE [BERRY PHASE] DERIVATIVE(A.U.)| 0.000000 0.000000 0.000000
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 3
Total number of matrix elements: 75
Average number of particle pairs: 1
Maximum number of particle pairs: 2
Average number of matrix element: 7
Maximum number of matrix elements: 50
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 3
Percentage non-zero blocks: 100.00
Average number of blocks per CPU: 1
Maximum number of blocks per CPU: 2
Average number of matrix elements per CPU: 8
Maximum number of matrix elements per CPU: 60
Number of electrons: 2
Number of occupied orbitals: 1
Number of molecular orbitals: 1
Number of orbital functions: 10
Number of independent orbital functions: 10
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.147171E-02 -0.421723711027
2 0.157122E-03 -0.421725945021
3 0.196312E-07 -0.421725970773
Energy components [Hartree] Total Energy :: -0.421725970773
Band Energy :: -0.187780976674
Kinetic Energy :: 0.476586039475
Potential Energy :: -0.898312010248
Virial (-V/T) :: 1.884889476070
Core Energy :: -0.480158516611
XC Energy :: -0.252039314035
Coulomb Energy :: 0.310471859872
Total Pseudopotential Energy :: -0.973399080031
Local Pseudopotential Energy :: -0.973399080031
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.166545239452
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.187781 -5.109780
Total Electron Density at R=0: 0.222989
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
2 2.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Adding QM/MM electrostatic potential to the Kohn-Sham potential.
Calculating image matrix
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 3434 RUNNING AT smp-n6
= EXIT CODE: 9
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
Intel(R) MPI Library troubleshooting guide:
https://software.intel.com/node/561764
===================================================================================
EXIT CODE: 9 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp.out :
Total energy: : ref = -1.1152014505430301 new = -2.40916728530675
relative error : 5.37100866e-01 > numerical tolerance = 9e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-meta/H2O-IP-meta.inp.out :
POTENTIAL ENERGY : ref = -17.1588389952 new = -0.210711824136E+02
relative error : 1.85672704e-01 > numerical tolerance = 2e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-meta/acid_water_meta.inp.out :
Total energy: : ref = -79.84585654016901 new = -189.21108094562516
relative error : 5.78006446e-01 > numerical tolerance = 8e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mp2-2/Ne2.inp.out :
ENERGY| Total FORCE_EVAL : ref = -257.6386916124826 new = -316.283097668305857
relative error : 1.85417452e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mp2-2/H2O-02.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.157097357548857 new = -31.909037973654637
relative error : 4.62312296e-01 > numerical tolerance = 8e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine-2/h2o_ot_chol_1.inp.out :
Total energy: : ref = -17.095321247896301 new = -37.78539490418174
relative error : 5.47568014e-01 > numerical tolerance = 9e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine-2/h2o_ot_chol_diis_1.inp.out :
Total energy: : ref = -17.13847256749313 new = -38.03511351899980
relative error : 5.49403933e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine-2/h2o_ot_lwdn_1.inp.out :
Total energy: : ref = -17.096072268637169 new = -37.78610845224547
relative error : 5.47556682e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine-2/h2o_ot_lwdn_diis_1.inp.out :
Total energy: : ref = -17.13832134553816 new = -38.03231368346942
relative error : 5.49374737e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine-2/o2_ot_chol_1.inp.out :
Total energy: : ref = -31.70785812281547 new = -83.46311935292620
relative error : 6.20097375e-01 > numerical tolerance = 6e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine-2/o2_ot_chol_diis_1.inp.out :
Total energy: : ref = -31.82229826012323 new = -82.92732430972032
relative error : 6.16262812e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine-2/o2_ot_lwdn_1.inp.out :
Total energy: : ref = -31.70373819150785 new = -83.46368701616227
relative error : 6.20149321e-01 > numerical tolerance = 5e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine-2/o2_ot_lwdn_diis_1.inp.out :
Total energy: : ref = -31.816214030680051 new = -82.92850233769909
relative error : 6.16341630e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-1/H2O-2.inp.out :
Total energy: : ref = -17.146196449545901 new = -58.62612418135627
relative error : 7.07533174e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-1/H2O-3.inp.out :
Total energy: : ref = -17.14553123459409 new = -58.63575180518550
relative error : 7.07592540e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-1/H2O-4.inp.out :
Total energy: : ref = -17.14677584574921 new = -58.90591995627957
relative error : 7.08912519e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-1/ZrO.inp.out :
Total energy: : ref = -62.205201225176289 new = -34.34131004742608
relative error : 8.11381137e-01 > numerical tolerance = 5e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-1/Ar-12.inp.out :
Total energy: : ref = -21.042519995759061 new = -17.38534875915566
relative error : 2.10359383e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-2-1/Ar-13.inp.out :
Total energy: : ref = -21.12624107439710 new = -43.94352772366745
relative error : 5.19241122e-01 > numerical tolerance = 8e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dft-vdw-corr-1/ch4-ch4-gpw-vdw.inp.out :
ENERGY| Total FORCE_EVAL : ref = -16.132333052090388 new = -16.177909956935672
relative error : 2.81723072e-03 > numerical tolerance = 7e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-dft-vdw-corr-1/dftd3src2.inp.out :
Dispersion energy: : ref = -0.01190472609911 new = -0.01476330298419
relative error : 1.93627191e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-9/nlcc-mix.inp.out :
Total energy: : ref = -18.109625525665670 new = -43.44923656962074
relative error : 5.83200375e-01 > numerical tolerance = 1.0E-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp.out :
Total energy: : ref = -156.88271046728136 new = 6257.14599095573976
relative error : 1.02507257e+00 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp.out :
Total Energy = : ref = -28.042197352500001 new = -76.1111853551
relative error : 6.31562730e-01 > numerical tolerance = 7e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp.out
Average number of matrix elements per CPU: 7
Maximum number of matrix elements per CPU: 26
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Number of orbital functions: 6
Number of independent orbital functions: 6
Extrapolation method: previous_wf
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Adding QM/MM electrostatic potential to the Kohn-Sham potential.
1 P_Mix/Diag. 0.40E+00 0.0 0.00067330 -38.1747397602 -3.82E+01
Adding QM/MM electrostatic potential to the Kohn-Sham potential.
2 P_Mix/Diag. 0.40E+00 0.0 0.00039998 -38.1747412751 -1.51E-06
Adding QM/MM electrostatic potential to the Kohn-Sham potential.
3 DIIS/Diag. 0.29E-05 0.0 0.00023409 -38.1747421708 -8.96E-07
Adding QM/MM electrostatic potential to the Kohn-Sham potential.
4 DIIS/Diag. 0.72E-07 0.0 0.00000004 -38.1747434657 -1.29E-06
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -0.4485255038 7.5514744962
Core density on regular grids: 8.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -10.8247450340 -10.7466486528
Total Rho_soft + Rho1_hard - Rho1_soft -0.5266218850
Total charge density (r-space): 7.4733781150
Total Rho_soft + Rho0_soft (g-space): 0.0000011211
Overlap energy of the core charge distribution: 0.00000001832572
Self energy of the core charge distribution: -43.83289054591484
Core Hamiltonian energy: 10.00482048040812
Hartree energy: 0.00126245334249
Exchange-correlation energy: -0.28785535456635
GAPW| Exc from hard and soft atomic rho1: -0.07140169040464
GAPW| local Eh = 1 center integrals: -3.70128797214958
QM/MM Electrostatic energy: -0.28739085473488
Total energy: -38.17474346569396
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 H 1 2.007308 -1.007308
2 H 1 2.006545 -1.006545
3 O 2 3.986146 2.013854
# Total charge 8.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 H 1 1.000 0.041 0.959
2 H 1 1.000 0.041 0.959
3 O 2 6.000 0.174 5.826
Total Charge 7.744
!-----------------------------------------------------------------------------!
Adding QM/MM electrostatic potential to the Kohn-Sham potential.
QMMM| QMMM Total Energy (QM + QMMM electronic + QMMM nuclear): -38.174743466
QMMM| MM energy NOT included in the above term! Check for: FORCE_EVAL ( QMMM )
QMMM| that includes both QM, QMMM and MM energy terms!
ENERGY| Total FORCE_EVAL ( QMMM ) energy (a.u.): -38.173034751706396
DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical)
DEBUG| 1 -38.17210319 -38.17303475 -0.46578322 -0.46387774
DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%]
DEBUG| 1 x -0.61355841 -0.62686619 -0.01330778 -2.12
DEBUG| 1 y 0.04410157 -0.12339966 -0.16750123 -135.74
DEBUG| 1 z -0.46578322 -0.46387774 0.00190548 0.41
*******************************************************************************
* ___ *
* / \ *
* [ABORT] A mismatch between analytical and numerical forces has been *
* \___/ detected. Check the implementation of the analytical force *
* | calculation *
* O/| *
* /| | *
* / \ cp2k_debug.F:293 *
*******************************************************************************
===== Routine Calling Stack =====
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp.out :
POTENTIAL ENERGY : ref = -17.6043379384 new = -0.394442035098E+02
relative error : 5.53690115e-01 > numerical tolerance = 1e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-4-1/HeH-noconstraint.inp.out :
Total energy: : ref = -3.01067446615063 new = -6.05724575517971
relative error : 5.02963131e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-4-1/HeH-cdft-secant.inp.out :
Total energy: : ref = -2.43380161368197 new = -6.05719635384612
relative error : 5.98196679e-01 > numerical tolerance = 1e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1.inp.out :
Total energy: : ref = -2.43247404297694 new = -6.05719635384612
relative error : 5.98415851e-01 > numerical tolerance = 1e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt2.inp.out :
Total energy: : ref = -2.43226496742776 new = -6.05719635384612
relative error : 5.98450368e-01 > numerical tolerance = 1e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1explicit.inp.out :
Total energy: : ref = -2.43270552319648 new = -6.05719635384612
relative error : 5.98377635e-01 > numerical tolerance = 5e-06
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-4/crys_per_qmmm.inp.out :
Total energy: : ref = -0.08375440731388 new = -0.75225123862256
relative error : 8.88661656e-01 > numerical tolerance = 7e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp.out :
Total energy: : ref = -0.033069372414310003 new = -0.75225123862266
relative error : 9.56039458e-01 > numerical tolerance = 4e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp.out :
Total energy: : ref = -0.033069366767330001 new = -0.75225123862266
relative error : 9.56039465e-01 > numerical tolerance = 3e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-4/crys_per_qmmm_none.inp.out :
Total energy: : ref = -0.083754407314119997 new = -0.75225123862256
relative error : 8.88661656e-01 > numerical tolerance = 7e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-4/acn-qmmm-re.inp.out :
Total energy: : ref = -14.785124024188359 new = 1.23927268663388
relative error : 1.29304849e+01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-4/acn-conn-1.inp.out :
Total energy: : ref = -291.98859048411828 new = -518.75320851327376
relative error : 4.37133909e-01 > numerical tolerance = 2e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-4/wat_nacl.inp.out :
ENERGY| Total FORCE_EVAL : ref = -16.691503876219247 new = -33.624139323668771
relative error : 5.03585691e-01 > numerical tolerance = 8e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-1-1/gmax.inp.out :
POTENTIAL ENERGY : ref = -0.108299222629E+01 new = -0.108287585227E+01
relative error : 1.07467555e-04 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-chi-1/H2O-chi-gpw-1.inp.out
Self energy of the core charge distribution: -44.54061621428737
Core Hamiltonian energy: 23.67259716283783
Hartree energy: 12.87554693924813
Exchange-correlation energy: -18.23151828363655
Total energy: -26.22399036008499
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -26.223990360084990
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 14.6537569891 11.0656074813
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 13.5658891803 10.3354372143
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.659382 0.279751 1.871712 2.829933
state 2 -0.348648 -0.417405 1.893273 4.140756
state 3 0.003231 0.909389 3.032704 1.989869
state 4 0.227225 -1.339198 2.459530 4.605331
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 100
Total energy ground state: -31.05929022936601
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 4 selected response functions out of 4 for spin 1
CURRENT| There is a total of 4 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1770088159252061E+03
CURRENT| current_operators: CheckSum L_y = 0.1191813420472568E+03
CURRENT| current_operators: CheckSum L_z = 0.1606214217189934E+03
CURRENT| current_operators: CheckSum P_x = 0.1067154175458990E+02
CURRENT| current_operators: CheckSum P_y = 0.1131028716441673E+02
CURRENT| current_operators: CheckSum P_z = 0.1086300925449512E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0273328811 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-chi-1/H2O-chi-gpw-2.inp.out
Self energy of the core charge distribution: -44.54061621428737
Core Hamiltonian energy: 23.67259716283783
Hartree energy: 12.87554693924813
Exchange-correlation energy: -18.23151828363655
Total energy: -26.22399036008499
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -26.223990360084990
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 14.6537569891 11.0656074813
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 13.5658891803 10.3354372143
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.659382 0.279751 1.871712 2.829933
state 2 -0.348648 -0.417405 1.893273 4.140756
state 3 0.003231 0.909389 3.032704 1.989869
state 4 0.227225 -1.339198 2.459530 4.605331
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 100
Total energy ground state: -31.05929022936601
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 4 selected response functions out of 4 for spin 1
CURRENT| There is a total of 4 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1770088159252061E+03
CURRENT| current_operators: CheckSum L_y = 0.1191813420472568E+03
CURRENT| current_operators: CheckSum L_z = 0.1606214217189934E+03
CURRENT| current_operators: CheckSum P_x = 0.1067154175458990E+02
CURRENT| current_operators: CheckSum P_y = 0.1131028716441673E+02
CURRENT| current_operators: CheckSum P_z = 0.1086300925449512E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0273328811 0.02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-chi-1/O2-uks-chi-gpw-1.inp.out
Initial Spread (Berry) : 18.2915979142 11.7229009376
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 8 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.0212804789 9.6783545636
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 19.8313569744 11.0173109027
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 2 converged in 6 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.4242935024 9.6273724846
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.453075 -0.069012 0.836054 1.300940
state 2 -0.432827 0.444440 1.141191 0.860999
state 3 -0.282087 -0.632866 -1.064185 1.195730
state 4 0.118192 0.312404 0.715558 1.065299
state 5 0.767061 -0.997463 1.450065 6.394822
state 6 0.287281 0.091540 -0.845664 1.510457
state 7 -0.131593 0.059364 -1.025088 1.693035
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.224573 0.017717 -0.295317 2.054722
state 2 0.134481 -1.228304 -1.703845 4.304146
state 3 0.825755 -0.603717 1.811659 5.371535
state 4 -0.339321 -0.404302 -0.825687 0.920865
state 5 0.143350 0.194701 0.864698 1.773025
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -32.70717794093537
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 7 selected response functions out of 7 for spin 1
CURRENT| There is a total of 7 (clustered) center(s) for spin 1
CURRENT| Compute 5 selected response functions out of 5 for spin 2
CURRENT| There is a total of 5 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.9530566949403009E+03
CURRENT| current_operators: CheckSum L_y = 0.9206340221606923E+03
CURRENT| current_operators: CheckSum L_z = 0.5199953092077909E+03
CURRENT| current_operators: CheckSum P_x = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_y = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_z = 0.1653690125362863E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0195618282 0.02
2 PCG F 0.25E+02 4.9299697866 0.03
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-chi-1/O2-uks-chi-gpw-2.inp.out
Initial Spread (Berry) : 18.2915979142 11.7229009376
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 8 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.0212804789 9.6783545636
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 19.8313569744 11.0173109027
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 2 converged in 6 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 14.4242935024 9.6273724846
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.453075 -0.069012 0.836054 1.300940
state 2 -0.432827 0.444440 1.141191 0.860999
state 3 -0.282087 -0.632866 -1.064185 1.195730
state 4 0.118192 0.312404 0.715558 1.065299
state 5 0.767061 -0.997463 1.450065 6.394822
state 6 0.287281 0.091540 -0.845664 1.510457
state 7 -0.131593 0.059364 -1.025088 1.693035
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.224573 0.017717 -0.295317 2.054722
state 2 0.134481 -1.228304 -1.703845 4.304146
state 3 0.825755 -0.603717 1.811659 5.371535
state 4 -0.339321 -0.404302 -0.825687 0.920865
state 5 0.143350 0.194701 0.864698 1.773025
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -32.70717794093537
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 7 selected response functions out of 7 for spin 1
CURRENT| There is a total of 7 (clustered) center(s) for spin 1
CURRENT| Compute 5 selected response functions out of 5 for spin 2
CURRENT| There is a total of 5 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.9530566949403009E+03
CURRENT| current_operators: CheckSum L_y = 0.9206340221606923E+03
CURRENT| current_operators: CheckSum L_z = 0.5199953092077909E+03
CURRENT| current_operators: CheckSum P_x = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_y = 0.1550894364660278E+02
CURRENT| current_operators: CheckSum P_z = 0.1653690125362863E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0195618282 0.02
2 PCG F 0.25E+02 4.9299697866 0.03
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-14/lamol.inp.out :
POTENTIAL ENERGY : ref = 0.734695738723E+00 new = 0.701195093356E+00
relative error : 4.77764971e-02 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine/h2o_ot_refine_1.inp.out :
Total energy: : ref = -17.155558320980091 new = -134.52560736377919
relative error : 8.72473660e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine/h2o_ot_refine_2.inp.out :
Total energy: : ref = -17.09533899780471 new = -53.37125096575003
relative error : 6.79690120e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine/h2o_ot_refine_diis_1.inp.out :
Total energy: : ref = -17.16034284653870 new = -129.14837905616702
relative error : 8.67126920e-01 > numerical tolerance = 7e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine/h2o_ot_refine_diis_2.inp.out :
Total energy: : ref = -17.13286786003731 new = -85.80936611695881
relative error : 8.00338021e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine/o2_ot_refine_1.inp.out :
Total energy: : ref = -31.503223302509841 new = -146.52152451159156
relative error : 7.84992523e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine/o2_ot_refine_2.inp.out :
Total energy: : ref = -31.298672577998492 new = -121.94134464489431
relative error : 7.43330101e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine/o2_ot_refine_diis_1.inp.out :
Total energy: : ref = -31.689759842272679 new = -154.49014982694581
relative error : 7.94875208e-01 > numerical tolerance = 8e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine/o2_ot_refine_diis_2.inp.out :
Total energy: : ref = -31.26277229416462 new = -106.94066670600127
relative error : 7.07662452e-01 > numerical tolerance = 5e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine/ethylene_l1_loc.inp.out :
sparseness function f2 = : ref = 0.4063601636E+02 new = 0.8978878572E+02
relative error : 5.47426596e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-1/water-noconstraint.inp.out :
Total energy: : ref = -17.09249024668712 new = -34.00847773957839
relative error : 4.97405018e-01 > numerical tolerance = 1e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-1/water-cdft-1.inp.out :
Current value of constraint : ref = 7.980507208154 new = 0.065581593813
relative error : 1.20688217e+02 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-1/water-cdft-2.inp.out :
Current value of constraint : ref = 7.980507208154 new = 0.065581593813
relative error : 1.20688217e+02 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-1/water-cdft-3.inp.out :
Current value of constraint : ref = 7.980507208154 new = 0.065581593813
relative error : 1.20688217e+02 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-1/water-cdft-4.inp.out :
Current value of constraint : ref = 7.980507208154 new = 0.065581593813
relative error : 1.20688217e+02 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-1/water-cdft-5.inp.out :
Current value of constraint : ref = 7.980507208154 new = 0.065581593813
relative error : 1.20688217e+02 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-1/water-cdft-6.inp.out :
Current value of constraint : ref = 7.980507208154 new = 0.065581593813
relative error : 1.20688217e+02 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-1/water-cdft-9.inp.out
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Total Electron Density at R=0: 0.248919
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
5 5.000 1.000
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
5 5.000 1.000
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Minimizer : BISECT : gradient bisection
using a trust count of 8
Type of constraint : Becke
Number of constraints : 1
Using element specific cutoffs for partitioning
Skipping distant gpoints: F
Precompute gradients : F
Using fragment densities: F
Reusing preconditioner : F
Calculating atomic Becke charges
Using atomic radii to generate a heteronuclear charge partitioning
Confinement using a Gaussian shaped cavity is active
Type of Gaussian : vdW radius
Cavity threshold : 1.0000E-06
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
ortho_irac : CHOL irac_degree : 4
max_irac : 50 eps_irac : 0.10000E-09
eps_irac_switch: 0.10000E-01 eps_irac_quick_exit: 0.10000E-04
on_the_fly_loc : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
qs_ot_get_orbitals_ref 0: ||P-I||= 0.13392E+01, ortho_irac = CHOL
qs_ot_get_orbitals_ref 0: ||P-I||= 0.13392E+01, ortho_irac = CHOL
1 OT DIIS 0.15E+00 0.1 3.1275E+75 ******************** 1.38+307
qs_ot_get_orbitals_ref 0: ||P-I||= NaN, ortho_irac = CHOL
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decomposition failed. Matrix ill conditioned ? *
* | *
* O/| *
* /| | *
* / \ cp_dbcsr_cholesky.F:119 *
*******************************************************************************
===== Routine Calling Stack =====
11 cp_dbcsr_cholesky_decompose
10 qs_ot_ref_chol
9 qs_ot_get_orbitals_ref
8 ot_scf_mini
7 qs_scf_loop_do_ot
6 qs_scf_new_mos
5 scf_env_do_scf_inner_loop
4 scf_env_do_scf
3 cdft_scf_loop
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-1/water-cdft-7.inp.out :
Current value of constraint : ref = 7.895327942825 new = 0.020390068227
relative error : 3.86214396e+02 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-1/water-cdft-8.inp.out :
Current value of constraint : ref = 7.980463707323 new = 0.064985707113
relative error : 1.21803368e+02 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mp2-1/H2O-01.inp.out :
ENERGY| Total FORCE_EVAL : ref = -76.26303523501241 new = -106.797199423010468
relative error : 2.85907911e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mp2-1/Li.inp.out :
ENERGY| Total FORCE_EVAL : ref = -7.4428874636676667 new = -9.352697033742718
relative error : 2.04198806e-01 > numerical tolerance = 4e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-2/Li-ROKS.inp.out :
Total energy: : ref = -7.3389104099416302 new = -7.31298309128231
relative error : 3.54538201e-03 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-2/NO2-ROKS.inp.out :
Total energy: : ref = -203.77833570927365 new = -282.20235456191091
relative error : 2.77899945e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-2/C-levelshift.inp.out :
Total energy: : ref = -37.446946584782182 new = -31.14082094324450
relative error : 2.02503513e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-2/H2-pbe-restart-run.inp.out :
Total energy: : ref = -0.60698327541571 new = 0.53155339172299
relative error : 2.14190462e+00 > numerical tolerance = 6e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp.out :
Total energy: : ref = -0.60698327541577 new = 0.59494419178522
relative error : 2.02023565e+00 > numerical tolerance = 7e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp.out :
Total energy: : ref = -12.90417644796692 new = -32.54160229080333
relative error : 6.03456021e-01 > numerical tolerance = 5e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp.out :
Total energy: : ref = -12.90712061196071 new = -32.54157946521038
relative error : 6.03365269e-01 > numerical tolerance = 1.0E-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp.out :
Total energy: : ref = -12.90733560862245 new = -32.54156122716669
relative error : 6.03358440e-01 > numerical tolerance = 1e-13
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp.out :
Total energy: : ref = -12.92642686633922 new = -32.54155355775961
relative error : 6.02771673e-01 > numerical tolerance = 3e-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp.out :
Total energy: : ref = -12.922306022304049 new = -32.54155386781641
relative error : 6.02898310e-01 > numerical tolerance = 1e-13
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp.out :
Total energy: : ref = -12.91849696653665 new = -32.54155895450094
relative error : 6.03015425e-01 > numerical tolerance = 8e-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp.out :
Total energy: : ref = -12.91621682584684 new = -32.54156310804841
relative error : 6.03085544e-01 > numerical tolerance = 3e-14
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp.out :
Total energy: : ref = -12.914371661785999 new = -32.54157083413995
relative error : 6.03142340e-01 > numerical tolerance = 9e-14
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp.out :
Total energy: : ref = -12.91328069126081 new = -32.54157604165565
relative error : 6.03175929e-01 > numerical tolerance = 3e-14
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp.out :
Total energy: : ref = -12.91297474165067 new = -32.54157951647998
relative error : 6.03185373e-01 > numerical tolerance = 3e-14
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp.out :
Total energy: : ref = -12.91332340555361 new = -32.54157394967531
relative error : 6.03174591e-01 > numerical tolerance = 5e-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp.out :
Total energy: : ref = -12.91325023093564 new = -32.54157476172471
relative error : 6.03176849e-01 > numerical tolerance = 6e-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp.out :
Total energy: : ref = -12.91299456139047 new = -32.54157825030904
relative error : 6.03184748e-01 > numerical tolerance = 9e-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp.out :
Total energy: : ref = -12.91325018773841 new = -32.54157531059235
relative error : 6.03176857e-01 > numerical tolerance = 6e-14
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp.out :
Total energy: : ref = -12.91325925146546 new = -32.54157526482555
relative error : 6.03176578e-01 > numerical tolerance = 2e-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp.out :
Total energy: : ref = -12.913367183821659 new = -32.54157267830801
relative error : 6.03173230e-01 > numerical tolerance = 6e-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp.out :
Total energy: : ref = -12.9133675363151 new = -32.54157267825255
relative error : 6.03173219e-01 > numerical tolerance = 8e-14
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-lgvregion/langevin_regions-1.inp.out :
Total energy: : ref = -34.28350376127468 new = -90.25571143476589
relative error : 6.20151421e-01 > numerical tolerance = 4e-09
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-lgvregion/langevin_regions-2.inp.out :
Total energy: : ref = -34.296779972654349 new = -89.90870897187004
relative error : 6.18537733e-01 > numerical tolerance = 9e-09
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-lgvregion/langevin_regions-3.inp.out :
Total energy: : ref = -34.28350376127468 new = -90.25571143476589
relative error : 6.20151421e-01 > numerical tolerance = 4e-09
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-lgvregion/langevin_regions-4.inp.out :
Total energy: : ref = -34.287272756211649 new = -89.26902834968385
relative error : 6.15910766e-01 > numerical tolerance = 9e-09
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-lgvregion/langevin_regions-5.inp.out :
Total energy: : ref = -34.367438373279330 new = -83.37217755246107
relative error : 5.87782887e-01 > numerical tolerance = 9e-09
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-lgvregion/langevin_regions-6.inp.out :
Total energy: : ref = -34.36335765731263 new = -83.39682179273260
relative error : 5.87953630e-01 > numerical tolerance = 9e-09
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-md-lgvregion/langevin_regions-7.inp.out :
Total energy: : ref = -34.37404052243433 new = -83.55030344534912
relative error : 5.88582697e-01 > numerical tolerance = 9e-09
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp.out :
Total energy: : ref = -12.90734521130708 new = -32.54163808314182
relative error : 6.03359082e-01 > numerical tolerance = 2e-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp.out :
Total energy: : ref = -12.912834083299121 new = -32.54161840943441
relative error : 6.03190170e-01 > numerical tolerance = 2e-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp.out :
Total energy: : ref = -12.91058208430419 new = -32.54159236244414
relative error : 6.03259056e-01 > numerical tolerance = 4e-14
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp.out :
Total energy: : ref = -12.94682754743678 new = -32.54158517132853
relative error : 6.02145148e-01 > numerical tolerance = 3e-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp.out :
Total energy: : ref = -12.92452860733718 new = -32.54158649691048
relative error : 6.02830409e-01 > numerical tolerance = 4e-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp.out :
Total energy: : ref = -12.92123918724425 new = -32.54159558464680
relative error : 6.02931603e-01 > numerical tolerance = 4e-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp.out :
Total energy: : ref = -12.91960951301941 new = -32.54160161599935
relative error : 6.02981757e-01 > numerical tolerance = 1e-13
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp.out :
Total energy: : ref = -12.91867786991166 new = -32.54160554584717
relative error : 6.03010434e-01 > numerical tolerance = 2e-14
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp.out :
Total energy: : ref = -12.91834967974590 new = -32.54160942624684
relative error : 6.03020566e-01 > numerical tolerance = 3e-14
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp.out :
Total energy: : ref = -12.91820135888607 new = -32.54161014897525
relative error : 6.03025133e-01 > numerical tolerance = 3e-14
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp.out :
Total energy: : ref = -12.9184714476065 new = -32.54160694930465
relative error : 6.03016794e-01 > numerical tolerance = 1.0E-14
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp.out :
Total energy: : ref = -12.91841635717047 new = -32.54160725606474
relative error : 6.03018491e-01 > numerical tolerance = 6e-14
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp.out :
Total energy: : ref = -12.91812153532482 new = -32.54161009981833
relative error : 6.03027585e-01 > numerical tolerance = 3e-14
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp.out :
Total energy: : ref = -12.91839103491836 new = -32.54160761034201
relative error : 6.03019273e-01 > numerical tolerance = 1.0E-14
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp.out :
Total energy: : ref = -12.91855954617379 new = -32.54160534823012
relative error : 6.03014067e-01 > numerical tolerance = 5e-14
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp.out :
Total energy: : ref = -12.91861259602525 new = -32.54160479134053
relative error : 6.03012430e-01 > numerical tolerance = 9e-14
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp.out :
Total energy: : ref = -12.91839462799581 new = -32.54160794178441
relative error : 6.03019167e-01 > numerical tolerance = 3e-14
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-2/HeH-noconstraint.inp.out :
Total energy: : ref = -3.01067446615060 new = -6.05724575517971
relative error : 5.02963131e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-2/He+-noconstraint.inp.out :
Total energy: : ref = -2.05007934458372 new = -4.68377793978328
relative error : 5.62302190e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-2/H-noconstraint.inp.out :
Total energy: : ref = -0.45734465780293 new = -0.81517514343709
relative error : 4.38961478e-01 > numerical tolerance = 4e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-2/HeH-cdft-1.inp.out :
Current value of constraint : ref = 1.200733561958 new = 0.000344844455
relative error : 3.48095699e+03 > numerical tolerance = 3e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-2/HeH-cdft-2.inp.out :
Current value of constraint : ref = 1.599542796623 new = -0.003937255710
relative error : 4.07258296e+02 > numerical tolerance = 2e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-2/HeH-cdft-3.inp.out :
Current value of constraint : ref = 1.415849431280 new = -0.000725887059
relative error : 1.95150926e+03 > numerical tolerance = 3e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-2/HeH-cdft-4.inp.out :
Current value of constraint : ref = 1.707100731284 new = -0.004472621467
relative error : 3.82677892e+02 > numerical tolerance = 1e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-2/HeH-cdft-9.inp.out :
Current value of constraint : ref = 0.000000000000 new = -0.000006718220
relative error : 1.00000000e+00 > numerical tolerance = 2e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-2/HeH-cdft-5.inp.out :
SUM OF ATOMIC FORCES : ref = 0.1451730892728 new = 0.0524100566065
relative error : 1.76994719e+00 > numerical tolerance = 3e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-2/HeH-cdft-6.inp.out :
SUM OF ATOMIC FORCES : ref = 0.1451730892732 new = 0.0524100566065
relative error : 1.76994719e+00 > numerical tolerance = 3e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-2/HeH-cdft-7.inp.out :
SUM OF ATOMIC FORCES : ref = 0.1451730892732 new = 0.0524100566065
relative error : 1.76994719e+00 > numerical tolerance = 3e-09
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-2/HeH-cdft-8.inp.out :
Current value of constraint : ref = 1.415849431280 new = -0.000725887059
relative error : 1.95150926e+03 > numerical tolerance = 3e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-2/HeH-cdft-10.inp.out :
Current value of constraint : ref = -0.000000000000 new = -0.000008812137
relative error : 1.00000000e+00 > numerical tolerance = 2e-11
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-almo-eda/almo-eda-x.inp.out
Hotelling iter 1 1.00000000 0.172E+00 0.002 0.713
Hotelling iter 2 1.00000000 0.300E-01 0.001 1.600
Hotelling iter 3 1.00000000 0.181E-02 0.001 1.600
Hotelling iter 4 1.00000000 0.884E-05 0.001 1.600
Hotelling iter 5 1.00000000 0.255E-09 0.001 1.600
ALMO SCF DIIS 1 -180.4508172550 -0.18045E+03 1.005826355 0.04
Hotelling iter 1 1.00000000 0.255E+00 0.002 0.711
Hotelling iter 2 1.00000000 0.624E-01 0.001 1.600
Hotelling iter 3 1.00000000 0.571E-02 0.001 1.600
Hotelling iter 4 1.00000000 0.791E-04 0.001 1.600
Hotelling iter 5 1.00000000 0.167E-07 0.001 1.600
Hotelling iter 6 1.00000000 0.777E-15 0.001 1.600
ALMO SCF DIIS 2 -153.3812278958 0.27070E+02 2.353551752 0.04
Hotelling iter 1 1.00000000 0.172E+00 0.002 0.716
Hotelling iter 2 1.00000000 0.306E-01 0.001 1.600
Hotelling iter 3 1.00000000 0.220E-02 0.001 1.600
Hotelling iter 4 1.00000000 0.122E-04 0.001 1.600
Hotelling iter 5 1.00000000 0.450E-09 0.001 1.600
ALMO SCF DIIS 3 -153.6745369297 -0.29331E+00 3.450071141 0.04
Hotelling iter 1 1.00000000 0.172E+00 0.002 0.733
Hotelling iter 2 1.00000000 0.308E-01 0.001 1.600
Hotelling iter 3 1.00000000 0.191E-02 0.001 1.600
Hotelling iter 4 1.00000000 0.946E-05 0.001 1.600
Hotelling iter 5 1.00000000 0.269E-09 0.001 1.600
ALMO SCF DIIS 4 -155.8398040817 -0.21653E+01 39.029159916 0.04
Hotelling iter 1 1.00000000 0.172E+00 0.002 0.713
Hotelling iter 2 1.00000000 0.308E-01 0.001 1.600
Hotelling iter 3 1.00000000 0.191E-02 0.001 1.600
Hotelling iter 4 1.00000000 0.944E-05 0.001 1.600
Hotelling iter 5 1.00000000 0.267E-09 0.001 1.600
ALMO SCF DIIS 5 -157.1468214694 -0.13070E+01 5.232124184 0.04
Hotelling iter 1 1.00000000 0.509E+00 0.002 0.712
Hotelling iter 2 1.00000000 0.317E+00 0.001 1.600
Hotelling iter 3 1.00000000 0.930E-01 0.001 1.600
Hotelling iter 4 1.00000000 0.176E-01 0.001 1.600
Hotelling iter 5 1.00000000 0.941E-03 0.001 1.600
Hotelling iter 6 1.00000000 0.279E-05 0.001 1.600
Hotelling iter 7 1.00000000 0.246E-10 0.001 1.600
ALMO SCF DIIS 6 -165.4123300092 -0.82655E+01 2.133929757 0.04
Hotelling iter 1 1.00000000 0.531E+00 0.002 0.714
Hotelling iter 2 1.00000000 0.290E+00 0.001 1.600
Hotelling iter 3 1.00000000 0.885E-01 0.001 1.600
Hotelling iter 4 1.00000000 0.165E-01 0.001 1.600
Hotelling iter 5 1.00000000 0.795E-03 0.001 1.600
Hotelling iter 6 1.00000000 0.211E-05 0.001 1.600
Hotelling iter 7 1.00000000 0.153E-10 0.001 1.600
ALMO SCF DIIS 7 -163.5355053559 0.18768E+01 8.104848802 0.04
Hotelling iter 1 1.00000000 0.350E+00 0.002 0.714
Hotelling iter 2 1.00000000 0.217E+00 0.001 1.600
Hotelling iter 3 1.00000000 0.490E-01 0.001 1.600
Hotelling iter 4 1.00000000 0.375E-02 0.001 1.600
Hotelling iter 5 1.00000000 0.328E-04 0.001 1.600
Hotelling iter 6 1.00000000 0.251E-08 0.001 1.600
ALMO SCF DIIS 8 -170.9367061664 -0.74012E+01 0.864415530 0.04
Hotelling iter 1 1.00000000 0.272E+00 0.002 0.713
Hotelling iter 2 1.00000000 0.107E+00 0.001 1.600
Hotelling iter 3 1.00000000 0.193E-01 0.001 1.600
Hotelling iter 4 1.00000000 0.887E-03 0.001 1.600
Hotelling iter 5 1.00000000 0.266E-05 0.001 1.600
Hotelling iter 6 1.00000000 0.224E-10 0.001 1.600
ALMO SCF DIIS 9 -165.4289071032 0.55078E+01 3.988237762 0.04
ALMO SCF DIIS 10 -165.4289071032 0.00000E+00 2.326596244 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF for block-diagonal ALMOs not converged! *
* | *
* O/| *
* /| | *
* / \ almo_scf_optimizer.F:331 *
*******************************************************************************
===== Routine Calling Stack =====
5 almo_scf_block_diagonal
4 almo_scf_main
3 almo_entry_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-epr-2/NO2-EPR-1.inp.out :
epr|TOT:checksum : ref = -0.0034456299999999999 new = -0.127990E-02
relative error : 1.69210876e+00 > numerical tolerance = 1e-01
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-epr-2/NO2-EPR-2.inp.out :
epr|TOT:checksum : ref = -0.0025281700000000002 new = -0.145632E-02
relative error : 7.35998956e-01 > numerical tolerance = 2e-01
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-epr-2/NO2-EPR-3.inp.out :
epr|TOT:checksum : ref = -0.0035860200000000001 new = -0.254081E-02
relative error : 4.11368815e-01 > numerical tolerance = 4e-01
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-all-electron/H2O-xrd.inp.out :
Total electronic charge (G-space): : ref = -9.9999991403 new = -0.1934041698
relative error : 5.07051889e+01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-all-electron/H2O-rhotot-cube.inp.out :
Total electronic charge (R-space): : ref = -9.9999990366 new = 3.7826816873
relative error : 3.64362689e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-all-electron/NO2-rhotot-cube.inp.out :
Total spin density (R-space) : : ref = -1.0000002244 new = 0.0005961288
relative error : 1.67849021e+03 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp.out :
Total energy: : ref = -75.904821172142746 new = -95.20646465507490
relative error : 2.02734589e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp.out :
Total energy: : ref = -76.335580504386499 new = -97.15783276288801
relative error : 2.14313676e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp.out :
Total energy: : ref = -76.319953334327153 new = -104.61340517700442
relative error : 2.70457231e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp.out :
Total energy: : ref = -76.373389389689692 new = -114.22134197047870
relative error : 3.31356224e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/FE/regtest-1/Solv_alch_chng.inp.out :
POTENTIAL ENERGY : ref = -0.736767743388E+01 new = -0.862194088009E+01
relative error : 1.45473445e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/FE/regtest-1/Solv_alch_chng_dist.inp.out :
POTENTIAL ENERGY : ref = -0.736767743388E+01 new = -0.862194088009E+01
relative error : 1.45473445e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/FE/regtest-1/Solv_alch_chng_simpl.inp.out :
POTENTIAL ENERGY : ref = -0.736767743388E+01 new = -0.862194088009E+01
relative error : 1.45473445e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine-3/h2o_ot_lwdn_on_the_fly_l1.inp.out :
Total energy: : ref = -17.130457167285488 new = -42.88820621315786
relative error : 6.00578838e-01 > numerical tolerance = 5e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine-3/h2o_ot_poly_on_the_fly_l1.inp.out :
Total energy: : ref = -17.13045716728550 new = -42.88820621315786
relative error : 6.00578838e-01 > numerical tolerance = 6e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine-3/o2_ot_lwdn_on_the_fly_l1.inp.out :
Total energy: : ref = -31.70815206588523 new = -81.31218586931280
relative error : 6.10044279e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine-3/o2_ot_poly_on_the_fly_l1.inp.out :
Total energy: : ref = -31.70815206588523 new = -81.31218586931280
relative error : 6.10044279e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine-3/h2o_ot_refine_3.inp.out :
Total energy: : ref = -17.088846783643209 new = -36.92750862534791
relative error : 5.37232610e-01 > numerical tolerance = 3e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine-3/h2o_ot_refine_4.inp.out :
Total energy: : ref = -17.118572860209969 new = -37.72938887522798
relative error : 5.46280145e-01 > numerical tolerance = 2e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine-3/o2_ot_refine_3.inp.out :
Total energy: : ref = -31.60858517009395 new = -79.05931529006654
relative error : 6.00191514e-01 > numerical tolerance = 5e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-ot-refine-3/o2_ot_refine_4.inp.out :
Total energy: : ref = -31.58768163513356 new = -83.70819673170051
relative error : 6.22645298e-01 > numerical tolerance = 4e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-as/h2o.inp.out :
Total energy: : ref = -17.124348368678522 new = -62.93590378462854
relative error : 7.27908120e-01 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-as/be.inp.out :
Total energy: : ref = -14.49107600944466 new = -15.23589838979362
relative error : 4.88860165e-02 > numerical tolerance = 1e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-1/H2plus-rtp.inp.out
PZHETRD parameter number 11 had an illegal value
{ 1, 2}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 3}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 4}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 5}: On entry to
PZHETRD parameter number 11 had an illegal value
60 OT LS 0.84E-08 0.0 -2.9499399034
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -0.0125087145 0.9874912855
Core density on regular grids: 2.0006479313 0.0006479313
Total charge density on r-space grids: 1.9881392168
Total charge density g-space grids: -0.8572250186
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -2.82094791773878
Core Hamiltonian energy: 0.20868470359682
Hartree energy: 0.02177863035657
Exchange-correlation energy: -0.35945531964123
Total energy: -2.94993990342663
outer SCF iter = 51 RMS gradient = 0.17E-01 energy = -2.9499399034
outer SCF loop FAILED to converge after 51 iterations or 3060 steps
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
Integrated absolute spin density : 3.1904227154
Ideal and single determinant S**2 : 0.750000 0.750000
The sum of alpha and beta density is written in cube file format to the file:
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-rtp-1/TEST-ELECTRON_DENSITY-1.cube
The spin density is written in cube file format to the file:
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-rtp-1/TEST-SPIN_DENSITY-1.cube
MOMENTS
The electric/magnetic moments are written to file:
/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/tests/QS/regtest-rtp-1/TEST-DIPOLE_PBE-moments-1.dat
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2.949947212266572
Information at iteration step: 1
Total electronic density (r-space): -0.0129577962 0.9870422038
Total energy: -2.94982667080190
Energy difference to initial state: 0.00012054149259
Convergence: 0.527395E-01
Information at iteration step: 2
Total electronic density (r-space): -0.0127893458 0.9872106542
Total energy: -2.94981239306913
Energy difference to initial state: 0.00001427773277
Convergence: 0.131903E-04
Information at iteration step: 3
Total electronic density (r-space): -0.0127864615 0.9872135385
Total energy: -2.94981434083911
Energy difference to initial state: -0.00000194776998
Convergence: 0.189724E-05
Information at iteration step: 4
Total electronic density (r-space): -0.0128076654 0.9871923346
Total energy: -2.94981553615230
Energy difference to initial state: -0.00000119531319
Convergence: 0.128048E-05
Information at iteration step: 5
Total electronic density (r-space): -0.0128018612 0.9871981388
Total energy: -2.94981463956044
Energy difference to initial state: 0.00000089659186
Convergence: 0.785378E-06
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
2 run_propagation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-1/H2plus-rtp-1.inp.out
MEMORY| MemFree 249050092 249050092 249050092 249050092
MEMORY| Buffers 373804 373804 373804 373804
MEMORY| Cached 10792444 10792444 10792444 10792444
MEMORY| Slab 1763264 1763264 1763264 1763264
MEMORY| SReclaimable 1689916 1689916 1689916 1689916
MEMORY| MemLikelyFree 261906256 261906256 261906256 261906256
GENERATE| WARNING:: No connections detected for Hydrogen - Atom Nr: 1 !
GENERATE| WARNING:: No connections detected for Hydrogen - Atom Nr: 2 !
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2017) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 60
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-03
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-03
max_scf 50
No outer loop optimization
step_size 5.00E-01
Information at iteration step: 1
Total electronic density (r-space): -0.0140627619 0.9859372381
Total energy: -2.94923193023994
Energy difference to initial state: 2.72557560951017
Convergence: 0.531268E-01
Information at iteration step: 2
Total electronic density (r-space): -0.0128608908 0.9871391092
Total energy: -2.94979214848892
Energy difference to initial state: -0.00056021824898
Convergence: 0.660928E-03
Information at iteration step: 3
Total electronic density (r-space): -0.0120527264 0.9879472736
Total energy: -2.94975942263441
Energy difference to initial state: 0.00003272585451
Convergence: 0.103662E-03
Information at iteration step: 4
Total electronic density (r-space): -0.0124092928 0.9875907072
Total energy: -2.94975218341626
Energy difference to initial state: 0.00000723921815
Convergence: 0.486439E-04
Information at iteration step: 5
Total electronic density (r-space): -0.0130670938 0.9869329062
Total energy: -2.94979843953786
Energy difference to initial state: -0.00004625612160
Convergence: 0.166692E-04
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
2 run_propagation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-rtp-1/H2-rtp.inp.out
PZHETRD parameter number 11 had an illegal value
{ 1, 5}: On entry to
PZHETRD parameter number 11 had an illegal value
54 OT LS 0.95E-01 0.0 -3.0765548321
{ 0, 0}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 1}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 2}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 3}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 4}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 0, 5}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 0}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 1}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 2}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 3}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 4}: On entry to
PZHETRD parameter number 11 had an illegal value
{ 1, 5}: On entry to
PZHETRD parameter number 11 had an illegal value
55 OT CG 0.95E-01 0.0 0.00099880 -3.0765034752 4.99E-05
*** SCF run converged in 55 steps ***
Electronic density on regular grids: -0.3965243874 1.6034756126
Core density on regular grids: 2.0006479313 0.0006479313
Total charge density on r-space grids: 1.6041235439
Total charge density g-space grids: -1.8890262324
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -2.82094791773878
Core Hamiltonian energy: 0.38048474081135
Hartree energy: 0.20563657600639
Exchange-correlation energy: -0.84167687425322
Total energy: -3.07650347517427
outer SCF iter = 8 RMS gradient = 0.10E-02 energy = -3.0765034752
outer SCF loop converged in 8 iterations or 475 steps
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076476326304266
Information at iteration step: 1
Total electronic density (r-space): -0.3963210913 1.6036789087
Total energy: -3.07646379611648
Energy difference to initial state: -0.00000105919407
Convergence: 0.397868E-01
Information at iteration step: 2
Total electronic density (r-space): -0.3963348574 1.6036651426
Total energy: -3.07646524459055
Energy difference to initial state: -0.00000144847407
Convergence: 0.492116E-07
Information at iteration step: 3
Total electronic density (r-space): -0.3963291121 1.6036708879
Total energy: -3.07646463681919
Energy difference to initial state: 0.00000060777136
Convergence: 0.174748E-07
Information at iteration step: 4
Total electronic density (r-space): -0.3963311992 1.6036688008
Total energy: -3.07646485807233
Energy difference to initial state: -0.00000022125314
Convergence: 0.725120E-08
Information at iteration step: 5
Total electronic density (r-space): -0.3963304123 1.6036695877
Total energy: -3.07646477465306
Energy difference to initial state: 0.00000008341927
Convergence: 0.261863E-08
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
2 run_propagation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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Electronic density on regular grids: -0.3965243874 1.6034756126
Core density on regular grids: 2.0006479313 0.0006479313
Total charge density on r-space grids: 1.6041235439
Total charge density g-space grids: -1.8890262324
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -2.82094791773878
Core Hamiltonian energy: 0.38048474081135
Hartree energy: 0.20563657600639
Exchange-correlation energy: -0.84167687425322
Total energy: -3.07650347517427
outer SCF iter = 8 RMS gradient = 0.10E-02 energy = -3.0765034752
outer SCF loop converged in 8 iterations or 475 steps
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076476326304266
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076462736922413
MD_ENERGIES| Initialization proceeding
******************************** GO CP2K GO! **********************************
INITIAL POTENTIAL ENERGY[hartree] = -0.307646273692E+01
INITIAL KINETIC ENERGY[hartree] = 0.142506690448E-02
INITIAL TEMPERATURE[K] = 300.000
INITIAL VOLUME[bohr^3] = 0.145764026995E+04
INITIAL CELL LNTHS[bohr] = 0.1133836E+02 0.1133836E+02 0.1133836E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
******************************** GO CP2K GO! **********************************
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076439060793378
Information at iteration step: 1
Total electronic density (r-space): -0.3962967566 1.6037032434
Total energy: -3.07645312080088
Energy difference to previous iteration step: 0.00000961612153
Convergence: 0.397873E-01
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076440618822284
Information at iteration step: 2
Total electronic density (r-space): -0.3963115089 1.6036884911
Total energy: -3.07643906079338
Energy difference to previous iteration step: 0.00001406000750
Convergence: 0.504364E-07
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076439926085323
Information at iteration step: 3
Total electronic density (r-space): -0.3963049642 1.6036950358
Total energy: -3.07644061882228
Energy difference to previous iteration step: -0.00000155802891
Convergence: 0.187468E-07
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076440190342087
Information at iteration step: 4
Total electronic density (r-space): -0.3963074568 1.6036925432
Total energy: -3.07643992608532
Energy difference to previous iteration step: 0.00000069273696
Convergence: 0.828104E-08
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.076440085037780
Information at iteration step: 5
Total electronic density (r-space): -0.3963064634 1.6036935366
Total energy: -3.07644019034209
Energy difference to previous iteration step: -0.00000026425676
Convergence: 0.313597E-08
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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ROT| Y 1.000000000 0.000000000 0.000000000
ROT| Z 0.000000000 0.000000000 1.000000000
ROT| Numer of Rotovibrational vectors: 5
ROT| Linear Molecule detected..
Calculation of degrees of freedom
Number of atoms: 2
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 3
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
************************** Velocities initialization **************************
Initial Temperature 300.00 K
COM velocity: -0.000000000000 -0.000000000000 0.000000000000
*******************************************************************************
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -5.429128191454799
MD_ENERGIES| Initialization proceeding
******************************** GO CP2K GO! **********************************
INITIAL POTENTIAL ENERGY[hartree] = -0.542912819145E+01
INITIAL KINETIC ENERGY[hartree] = 0.142506690448E-02
INITIAL TEMPERATURE[K] = 300.000
INITIAL VOLUME[bohr^3] = 0.145764026995E+04
INITIAL CELL LNTHS[bohr] = 0.1133836E+02 0.1133836E+02 0.1133836E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
******************************** GO CP2K GO! **********************************
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.005360060412601
Information at iteration step: 1
Total electronic density (r-space): -0.1395604850 0.8604395150
Total energy: -2.99007400594409
Energy difference to previous iteration step: 2.43905418551070
Convergence: 0.612355E-01
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.005861823593552
Information at iteration step: 2
Total electronic density (r-space): -0.1354800642 0.8645199358
Total energy: -3.00536006041260
Energy difference to previous iteration step: -0.01528605446851
Convergence: 0.671584E-03
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.005486063140388
Information at iteration step: 3
Total electronic density (r-space): -0.1342719421 0.8657280579
Total energy: -3.00586182359355
Energy difference to previous iteration step: -0.00050176318095
Convergence: 0.215464E-04
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.005664222259383
Information at iteration step: 4
Total electronic density (r-space): -0.1353397838 0.8646602162
Total energy: -3.00548606314039
Energy difference to previous iteration step: 0.00037576045316
Convergence: 0.107361E-04
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.005615289620717
Information at iteration step: 5
Total electronic density (r-space): -0.1350268494 0.8649731506
Total energy: -3.00566422225938
Energy difference to previous iteration step: -0.00017815911899
Convergence: 0.704950E-05
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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Core density on regular grids: 2.0006479313 0.0006479313
Total charge density on r-space grids: 1.8145795222
Total charge density g-space grids: -0.8734466114
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -2.82094791773878
Core Hamiltonian energy: 0.18066103126500
Hartree energy: 0.05232726970652
Exchange-correlation energy: -0.38694188995231
Total energy: -2.97490150671957
outer SCF iter = 36 RMS gradient = 0.31E-03 energy = -2.9749015067
outer SCF loop converged in 36 iterations or 2105 steps
Integrated absolute spin density : 3.1257258736
Ideal and single determinant S**2 : 0.750000 0.750000
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2.974912372110026
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2.974907230197155
MD_ENERGIES| Initialization proceeding
******************************** GO CP2K GO! **********************************
INITIAL POTENTIAL ENERGY[hartree] = -0.297490723020E+01
INITIAL KINETIC ENERGY[hartree] = 0.142506690448E-02
INITIAL TEMPERATURE[K] = 300.000
INITIAL VOLUME[bohr^3] = 0.145764026995E+04
INITIAL CELL LNTHS[bohr] = 0.1133836E+02 0.1133836E+02 0.1133836E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
******************************** GO CP2K GO! **********************************
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2.974926291266677
Information at iteration step: 1
Total electronic density (r-space): -0.1860790382 0.8139209618
Total energy: -2.97494154650721
Energy difference to previous iteration step: -0.00003431631005
Convergence: 0.430985E-01
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2.974854544903537
Information at iteration step: 2
Total electronic density (r-space): -0.1856300908 0.8143699092
Total energy: -2.97492629126668
Energy difference to previous iteration step: 0.00001525524053
Convergence: 0.123129E-04
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2.974917501639157
Information at iteration step: 3
Total electronic density (r-space): -0.1862412974 0.8137587026
Total energy: -2.97485454490354
Energy difference to previous iteration step: 0.00007174636314
Convergence: 0.356131E-05
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2.974861071387502
Information at iteration step: 4
Total electronic density (r-space): -0.1856992272 0.8143007728
Total energy: -2.97491750163916
Energy difference to previous iteration step: -0.00006295673562
Convergence: 0.169770E-05
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2.974902722843579
Information at iteration step: 5
Total electronic density (r-space): -0.1860827978 0.8139172022
Total energy: -2.97486107138750
Energy difference to previous iteration step: 0.00005643025166
Convergence: 0.135091E-05
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ EMD did not converge, either increase MAX_ITER or use a smaller *
* | TIMESTEP *
* O/| *
* /| | *
* / \ emd/rt_propagation_output.F:247 *
*******************************************************************************
===== Routine Calling Stack =====
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/Fist/regtest-13/pc-222.inp.out :
POTENTIAL ENERGY : ref = -0.105177118522E+02 new = -0.110699606581E+02
relative error : 4.98871516e-02 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp.out
Exchange-correlation energy: -17.02114332205196
Total energy: -14.16511093851626
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.165110938516261
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 14.8453778133 12.0462801626
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 13.9414411164 10.9302142276
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.423781 -0.350432 0.032284 4.883103
state 2 -0.263565 -0.366485 0.314323 0.963428
state 3 0.215474 -0.045544 0.555696 0.929481
state 4 3.046211 -0.463250 0.027786 3.490280
state 5 0.263937 0.523909 0.024806 1.509051
state 6 3.622769 -1.968297 0.147715 2.166098
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 100
Total energy ground state: -9.67228335209770
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 6 selected response functions out of 6 for spin 1
CURRENT| There is a total of 6 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.4214311906394407E+03
CURRENT| current_operators: CheckSum L_y = 0.7479562541998378E+03
CURRENT| current_operators: CheckSum L_z = 0.9113300409959953E+03
CURRENT| current_operators: CheckSum P_x = 0.1633687848247627E+02
CURRENT| current_operators: CheckSum P_y = 0.1589004801728308E+02
CURRENT| current_operators: CheckSum P_z = 0.1563063333386783E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0069521772 0.01
2 PCG F 0.17E+02 2.3811475130 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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Self energy of the core charge distribution: -44.54061621428737
Core Hamiltonian energy: 23.67259716283783
Hartree energy: 12.87554693924813
Exchange-correlation energy: -18.23151828363655
Total energy: -26.22399036008499
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -26.223990360084990
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 14.6537569891 11.0656074813
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 13.5658891803 10.3354372143
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.659382 0.279751 1.871712 2.829933
state 2 -0.348648 -0.417405 1.893273 4.140756
state 3 0.003231 0.909389 3.032704 1.989869
state 4 0.227225 -1.339198 2.459530 4.605331
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 200
Total energy ground state: -31.05929022936601
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 4 selected response functions out of 4 for spin 1
CURRENT| There is a total of 4 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.1770088159252061E+03
CURRENT| current_operators: CheckSum L_y = 0.1191813420472568E+03
CURRENT| current_operators: CheckSum L_z = 0.1606214217189934E+03
CURRENT| current_operators: CheckSum P_x = 0.1067154175458990E+02
CURRENT| current_operators: CheckSum P_y = 0.1131028716441673E+02
CURRENT| current_operators: CheckSum P_z = 0.1086300925449512E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0273328811 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-3/no-gapw-nics.inp.out
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 11.7076594568 8.9810928084
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
LOCALIZATION! loop did not converge within the maximum number of iterations.
Present Max. gradient = 4.729379610116383E-004
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 8.9426798613 7.3284633368
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.138884 -0.649725 0.915461 2.172585
state 2 0.081670 -0.974686 -1.148808 2.631329
state 3 0.246598 0.438670 -0.688695 1.416659
state 4 -0.461403 -0.010387 1.034957 0.591617
state 5 -0.452083 0.048414 -1.265926 0.655881
state 6 0.314526 0.321577 0.867246 0.712835
state 7 0.183961 0.015099 -1.311458 1.642902
state 8 0.001870 -0.000364 1.029900 0.061951
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.119573 -0.675726 0.878244 2.193555
state 2 -0.008454 -0.993985 -1.191958 2.662928
state 3 -0.403642 0.055929 0.946747 0.758351
state 4 0.492614 0.262155 -0.971997 1.188470
state 5 -0.358282 0.165738 -0.928428 0.934195
state 6 0.207317 0.205990 0.706684 1.080003
state 7 0.015062 0.001397 1.027848 0.125177
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 5
Total energy ground state: -103.28949237694582
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used ATOM
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Radius for building the gauge 0.755890E+01
CURRENT| Orbital center used COMMON
CURRENT| Common center 0.000000 0.000000 0.000000
CURRENT| Compute 8 selected response functions out of 8 for spin 1
CURRENT| There is a total of 1 (clustered) center(s) for spin 1
CURRENT| Compute 7 selected response functions out of 7 for spin 2
CURRENT| There is a total of 1 (clustered) center(s) for spin 2
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.5688187575128224E+02
CURRENT| current_operators: CheckSum L_y = 0.5688187575128224E+02
CURRENT| current_operators: CheckSum L_z = 0.2205016431378804E+02
CURRENT| current_operators: CheckSum P_x = 0.1558656661790385E+02
CURRENT| current_operators: CheckSum P_y = 0.1558656661790385E+02
CURRENT| current_operators: CheckSum P_z = 0.1644639063692218E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0342729131 0.02
2 PCG F 0.17E+01 0.1328758257 0.03
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-3-1/HeH-noconstraint.inp.out :
Total energy: : ref = -3.01067446615063 new = -6.05724575517971
relative error : 5.02963131e-01 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-3-1/HeH-cdft-state-1.inp.out :
Current value of constraint : ref = 0.048406446266 new = -0.000733196766
relative error : 6.70210853e+01 > numerical tolerance = 2e-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-3-1/HeH-cdft-state-2-reversed.inp.out :
Current value of constraint : ref = -1.819391902440 new = -1.998611986354
relative error : 8.96722751e-02 > numerical tolerance = 3e-10
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-cdft-3-1/HeH-mixed-cdft-reversed-1.inp.out
MEMORY| SReclaimable 1691252 1691252 1691252 1691252
MEMORY| MemLikelyFree 261890408 261890408 261890408 261890408
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
MIXED_ENV| Number of created MPI groups: 1
MIXED_ENV| Task to group correspondence:
( 0 : 0) ( 1 : 0) ( 2 : 0) ( 3 : 0)
( 4 : 0) ( 5 : 0) ( 6 : 0) ( 7 : 0)
( 8 : 0) ( 9 : 0) ( 10 : 0) ( 11 : 0)
CELL_TOP| Volume [angstrom^3]: 216.000
CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000
CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000
CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 216.000
CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000
CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000
CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 216.000
CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000
CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000
CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
MIXED_CDFT| Activating mixed CDFT calculation
MIXED_CDFT| Number of CDFT states: 2
MIXED_CDFT| CDFT states calculation mode: serial
MIXED_CDFT| Becke constraint is built before the SCF procedure of the first
CDFT state and subsequently copied to other states
MIXED_CDFT| Calculating electronic coupling between states: T
MIXED_CDFT| Calculating electronic coupling reliability metric: T
MIXED_CDFT| Configuration interaction (CDFT-CI) was requested: F
MIXED_CDFT| Dynamic load balancing enabled: F
MIXED_CDFT| Matrix inversions calculated with LU decomposition.
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mom-1/h2o_pbe_gs.inp.out :
Total energy: : ref = -17.22362524406253 new = -42.92910988379481
relative error : 5.98789137e-01 > numerical tolerance = 1.0E-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mom-1/h2o_pbe_mom_s1.inp.out :
Total energy: : ref = -16.95846444424902 new = -42.31202910072357
relative error : 5.99204652e-01 > numerical tolerance = 1.0E-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mom-1/h2o_pbe_mom_s2.inp.out :
Total energy: : ref = -16.85959056542186 new = -45.03838927274349
relative error : 6.25661778e-01 > numerical tolerance = 1.0E-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mom-1/h2o_pbe_mom_s3.inp.out :
Total energy: : ref = -16.81975343064439 new = -42.94703290598258
relative error : 6.08360525e-01 > numerical tolerance = 1.0E-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mom-1/h2o_pbe_t1.inp.out :
Total energy: : ref = -16.96729857609427 new = -42.34942846400020
relative error : 5.99349999e-01 > numerical tolerance = 1.0E-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mom-1/h2o_pbe_mom_t2.inp.out :
Total energy: : ref = -16.87080862223539 new = -45.04574622773707
relative error : 6.25473879e-01 > numerical tolerance = 1.0E-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-mom-1/h2o_pbe_mom_t3.inp.out :
Total energy: : ref = -16.82720533369756 new = -42.99792765468336
relative error : 6.08650783e-01 > numerical tolerance = 1.0E-07
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kind/ch2o_1.inp.out :
Total energy: : ref = -22.566443355725031 new = -55.27527056376388
relative error : 5.91744317e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kind/ch2o_2.inp.out :
Total energy: : ref = -22.566443355725031 new = -55.27527056376388
relative error : 5.91744317e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kind/ch2o_3.inp.out :
Total energy: : ref = -59.936031283964795 new = -46.24109530822690
relative error : 2.96163745e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kind/ch2o_4.inp.out :
Total energy: : ref = -59.936031283964795 new = -46.24109530822690
relative error : 2.96163745e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kind/ch2o_5.inp.out :
Total energy: : ref = -22.566443355725031 new = -55.27527056376388
relative error : 5.91744317e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kind/ch2o_6.inp.out :
Total energy: : ref = -59.936031283964795 new = -46.24109530822690
relative error : 2.96163745e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kind/ch2o_7.inp.out :
Total energy: : ref = -22.566443355725031 new = -55.27527056376388
relative error : 5.91744317e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kind/ch2o_8.inp.out :
Total energy: : ref = -22.566443355725031 new = -55.27527056376388
relative error : 5.91744317e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-kind/ch2o_9.inp.out :
Total energy: : ref = -22.566443355725031 new = -55.27527056376388
relative error : 5.91744317e-01 > numerical tolerance = 3e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-3/He_ref.inp.out :
ENERGY| Total FORCE_EVAL : ref = -2.889334869153459 new = -2.878365807159857
relative error : 3.81086447e-03 > numerical tolerance = 2e-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-3/He_pao_initguess_exp.inp.out :
ENERGY| Total FORCE_EVAL : ref = -2.889334869153459 new = -2.877797367728495
relative error : 4.00914309e-03 > numerical tolerance = 5e-4
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-3/He_pao_initguess_fock.inp.out :
ENERGY| Total FORCE_EVAL : ref = -2.889334869153459 new = -2.877797367728495
relative error : 4.00914309e-03 > numerical tolerance = 5e-4
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-3/He_pao_initguess_rotinv.inp.out :
ENERGY| Total FORCE_EVAL : ref = -2.889334869153459 new = -2.877797367728495
relative error : 4.00914309e-03 > numerical tolerance = 5e-4
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-pao-3/He_pao_initguess_gth.inp.out :
ENERGY| Total FORCE_EVAL : ref = -2.889334869153459 new = -2.877797367728495
relative error : 4.00914309e-03 > numerical tolerance = 5e-4
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-spin-spin-1/ch4-gapw-issc-1.inp.out
Core Hamiltonian energy: 4.98696343407943
Hartree energy: 10.27012931971112
Exchange-correlation energy: -17.88986808802764
GAPW| Exc from hard and soft atomic rho1: -0.39024506147203
GAPW| local Eh = 1 center integrals: -14.42425579284971
Total energy: -52.20191550923677
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -52.201915509236770
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 27.8672326332 15.2213811375
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 23.4810838362 13.4420749579
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.554223 -0.254727 0.130984 1.179409
state 2 -0.600342 -0.060344 0.255300 1.318249
state 3 0.365303 1.731017 -1.240871 1.602773
state 4 0.346496 -2.248128 -1.327300 6.880092
state 5 -0.337121 -0.274780 1.201177 12.500562
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -44.44383503645050
*** Start indirect spin-spin coupling Calculation ***
Inizialization of the ISSC environment
ISSC| spin-spin coupling computed for 5 atoms
ISSC| fermi_contact: CheckSum = 0.3832064468804258E+05
ISSC| pso_x: CheckSum = 0.2364705670584826E+02
ISSC| pso_y: CheckSum = 0.2364780480265717E+02
ISSC| pso_z: CheckSum = 0.2364753394517641E+02
ISSC| efg (3xx-rr)/3: CheckSum = 0.1150765314947817E+02
ISSC| efg (3yy-rr)/3: CheckSum = 0.8508472969169224E+01
ISSC| efg (3zz-rr)/3: CheckSum = 0.8603970514621635E+01
ISSC| efg xy: CheckSum = 0.1147850743326362E+02
ISSC| efg xz: CheckSum = 0.8631744278442012E+01
ISSC| efg yz: CheckSum = 0.1138351774882598E+02
ISSC| all operator: CheckSum = 0.3845170094959006E+05
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator pso_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.1499041369 0.01
2 PCG F 0.18E+01 0.3910129863 0.02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 issc_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-spin-spin-1/ch4-gapw-issc-2.inp.out
Self energy of the core charge distribution: -34.75464245452878
Core Hamiltonian energy: 4.98696343407943
Hartree energy: 10.27012931971112
Exchange-correlation energy: -17.88986808802764
GAPW| Exc from hard and soft atomic rho1: -0.39024506147203
GAPW| local Eh = 1 center integrals: -14.42425579284971
Total energy: -52.20191550923677
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -52.201915509236770
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 27.8672326332 15.2213811375
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 23.4810838362 13.4420749579
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.554223 -0.254727 0.130984 1.179409
state 2 -0.600342 -0.060344 0.255300 1.318249
state 3 0.365303 1.731017 -1.240871 1.602773
state 4 0.346496 -2.248128 -1.327300 6.880092
state 5 -0.337121 -0.274780 1.201177 12.500562
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_SINGLE_INVERSE
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -44.44383503645050
*** Start indirect spin-spin coupling Calculation ***
Inizialization of the ISSC environment
ISSC| spin-spin coupling computed for 5 atoms
ISSC| fermi_contact: CheckSum = 0.3832064468804258E+05
ISSC| pso_x: CheckSum = 0.2364705670584826E+02
ISSC| pso_y: CheckSum = 0.2364780480265717E+02
ISSC| pso_z: CheckSum = 0.2364753394517641E+02
ISSC| efg (3xx-rr)/3: CheckSum = 0.1150765314947817E+02
ISSC| efg (3yy-rr)/3: CheckSum = 0.8508472969169224E+01
ISSC| efg (3zz-rr)/3: CheckSum = 0.8603970514621635E+01
ISSC| efg xy: CheckSum = 0.1147850743326362E+02
ISSC| efg xz: CheckSum = 0.8631744278442012E+01
ISSC| efg yz: CheckSum = 0.1138351774882598E+02
ISSC| all operator: CheckSum = 0.3845170094959006E+05
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator pso_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.8300614161 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 issc_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-spin-spin-1/no-gapw-issc-1.inp.out
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 28.9218440457 19.4769561707
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
LOCALIZATION! loop did not converge within the maximum number of iterations.
Present Max. gradient = 0.976066499952980
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 18.7334029733 14.9340765212
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 21.1347633657 15.0640711111
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
LOCALIZATION! loop did not converge within the maximum number of iterations.
Present Max. gradient = 0.804543108335856
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 16.9655707448 13.2301212100
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.595866 -0.545006 0.919680 2.742326
state 2 -0.009241 0.005707 1.025868 0.062285
state 3 0.004620 0.000430 -1.178602 0.079609
state 4 0.245592 0.906942 0.103238 3.591951
state 5 -0.403375 0.011990 1.707175 1.876742
state 6 -0.796821 -0.548502 -0.490159 3.781436
state 7 -0.548346 0.544048 -2.087288 3.494389
state 8 0.809709 -0.624457 -1.594872 3.104665
WANNIER CENTERS for spin 2
--------------- Centers --------------- --- Spreads ---
state 1 0.561096 -0.568068 0.987605 2.653626
state 2 -0.009161 0.006209 1.025883 0.065143
state 3 0.004521 -0.000199 -1.181069 0.082077
state 4 0.127310 0.751508 0.149425 3.808632
state 5 -0.420175 -0.096886 1.150100 3.247244
state 6 0.089910 -1.099913 -0.695631 3.965554
state 7 -0.814387 0.579228 -1.874617 3.143294
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -166.81717081569465
*** Start indirect spin-spin coupling Calculation ***
Inizialization of the ISSC environment
ISSC| spin-spin coupling computed for 2 atoms
ISSC| fermi_contact: CheckSum = 0.2334759055353013E+06
ISSC| pso_x: CheckSum = 0.2058038938985106E+03
ISSC| pso_y: CheckSum = 0.2058038938985106E+03
ISSC| pso_z: CheckSum = 0.2051625676877232E+03
ISSC| efg (3xx-rr)/3: CheckSum = 0.9865154811183184E+02
ISSC| efg (3yy-rr)/3: CheckSum = 0.7384207962140846E+02
ISSC| efg (3zz-rr)/3: CheckSum = 0.7404589636905885E+02
ISSC| efg xy: CheckSum = 0.9865154811183184E+02
ISSC| efg xz: CheckSum = 0.7404589636905885E+02
ISSC| efg yz: CheckSum = 0.9923787508457315E+02
ISSC| all operator: CheckSum = 0.2346111507344538E+06
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator pso_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.2018533021 0.03
2 PCG F 0.20E+01 1.8600744022 0.03
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 issc_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-spin-spin-1/ch4-gapw-issc-pso-1.inp.out
Core Hamiltonian energy: 4.98696343407943
Hartree energy: 10.27012931971112
Exchange-correlation energy: -17.88986808802764
GAPW| Exc from hard and soft atomic rho1: -0.39024506147203
GAPW| local Eh = 1 center integrals: -14.42425579284971
Total energy: -52.20191550923677
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -52.201915509236770
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 27.8672326332 15.2213811375
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 5 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 23.4810838362 13.4420749579
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 0.554223 -0.254727 0.130984 1.179409
state 2 -0.600342 -0.060344 0.255300 1.318249
state 3 0.365303 1.731017 -1.240871 1.602773
state 4 0.346496 -2.248128 -1.327300 6.880092
state 5 -0.337121 -0.274780 1.201177 12.500562
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 10
Total energy ground state: -44.44383503645050
*** Start indirect spin-spin coupling Calculation ***
Inizialization of the ISSC environment
ISSC| spin-spin coupling computed for 5 atoms
ISSC| fermi_contact: CheckSum = 0.3832064468804258E+05
ISSC| pso_x: CheckSum = 0.2364705670584826E+02
ISSC| pso_y: CheckSum = 0.2364780480265717E+02
ISSC| pso_z: CheckSum = 0.2364753394517641E+02
ISSC| efg (3xx-rr)/3: CheckSum = 0.1150765314947817E+02
ISSC| efg (3yy-rr)/3: CheckSum = 0.8508472969169224E+01
ISSC| efg (3zz-rr)/3: CheckSum = 0.8603970514621635E+01
ISSC| efg xy: CheckSum = 0.1147850743326362E+02
ISSC| efg xz: CheckSum = 0.8631744278442012E+01
ISSC| efg yz: CheckSum = 0.1138351774882598E+02
ISSC| all operator: CheckSum = 0.3845170094959006E+05
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator pso_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.1499041369 0.01
2 PCG F 0.18E+01 0.3910129863 0.01
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 issc_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-spin-spin-1/he-polar-1.inp.out :
ISSC| CheckSum K = : ref = 0.136258E+02 new = 0.387003E+02
relative error : 6.47914874e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-properties/resp/CH3OH_nonperiodic.inp.out :
RESP 1 : ref = 4.418291 new = 0.707624
relative error : 5.24383995e+00 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-properties/resp/graphite.inp.out
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type ENERGY_FORCE
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| Total number of message passing processes 12
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2643 v4 @ 3.40GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 264035296 264035296 264035296 264035296
MEMORY| MemFree 248999172 248999172 248999172 248999172
MEMORY| Buffers 373804 373804 373804 373804
MEMORY| Cached 10838664 10838664 10838664 10838664
MEMORY| Slab 1765000 1765000 1765000 1765000
MEMORY| SReclaimable 1691620 1691620 1691620 1691620
MEMORY| MemLikelyFree 261903260 261903260 261903260 261903260
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2017) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 1
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
Number of electrons: 32
Number of occupied orbitals: 16
Number of molecular orbitals: 16
Number of orbital functions: 104
Number of independent orbital functions: 104
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
8 qs_ks_build_kohn_sham_matrix
7 rebuild_ks_matrix
6 qs_ks_update_qs_env
5 scf_env_do_scf_inner_loop
4 scf_env_do_scf
3 qs_energies
2 qs_forces
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-properties/resp/graphite_REPEAT.inp.out
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type ENERGY_FORCE
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| Total number of message passing processes 12
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2643 v4 @ 3.40GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 264035296 264035296 264035296 264035296
MEMORY| MemFree 249002656 249002656 249002656 249002656
MEMORY| Buffers 373804 373804 373804 373804
MEMORY| Cached 10838980 10838980 10838980 10838980
MEMORY| Slab 1765360 1765360 1765360 1765360
MEMORY| SReclaimable 1691524 1691524 1691524 1691524
MEMORY| MemLikelyFree 261906964 261906964 261906964 261906964
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2017) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 1
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
Number of electrons: 32
Number of occupied orbitals: 16
Number of molecular orbitals: 16
Number of orbital functions: 104
Number of independent orbital functions: 104
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
8 qs_ks_build_kohn_sham_matrix
7 rebuild_ks_matrix
6 qs_ks_update_qs_env
5 scf_env_do_scf_inner_loop
4 scf_env_do_scf
3 qs_energies
2 qs_forces
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-2/He_nmr_full.inp.out
*** WARNING in qs_scf.F:539 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -5.159356315606290
Localization of the ground state orbitals before starting the linear response calculation
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 42.5801791804 26.8237995003
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 8 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 32.8406361582 21.9005843277
WANNIER CENTERS for spin 1
--------------- Centers --------------- --- Spreads ---
state 1 -0.009871 1.065593 0.000065 12.001777
state 2 -0.000459 2.340879 -0.012978 0.820239
state 3 2.803565 2.433513 -0.002175 5.803671
state 4 -2.899131 2.264717 -0.001052 5.475112
state 5 -0.001400 0.452335 -0.004275 0.703704
state 6 2.806167 -2.697685 0.311056 2.151836
state 7 -2.801423 -2.721156 0.302018 2.068792
state 8 -3.543413 -0.038059 -0.010652 2.515457
state 9 0.000582 3.403984 0.006063 1.300048
=============================================================================
START LINRES CALCULATION
=============================================================================
Properties to be Calulated:
NMR Chemical Shift
LINRES| LOCALIZED PSI0
LINRES| Optimization algorithm Conjugate Gradients
LINRES| Preconditioner FULL_ALL
LINRES| EPS 1.0E-06
LINRES| MAX_ITER 100
Total energy ground state: 21.44962022501705
*** Start current Calculation ***
Inizialization of the current environment
To get CURRENT parameters within PBC you need localized zero order orbitals
CURRENT| Gauge used R_AND_STEP_FUNCTION
CURRENT| Use old gauge code T
CURRENT| Compute chi for PBC calculation F
CURRENT| Orbital center used WANNIER
CURRENT| Compute 9 selected response functions out of 9 for spin 1
CURRENT| There is a total of 9 (clustered) center(s) for spin 1
CURRENT| Calculation of the p and (r-d)xp operators applied to psi0
CURRENT| current_operators: CheckSum L_x = 0.8666269337887044E+03
CURRENT| current_operators: CheckSum L_y = 0.8402001847438776E+03
CURRENT| current_operators: CheckSum L_z = 0.1869789441966694E+04
CURRENT| current_operators: CheckSum P_x = 0.1534408590840106E+02
CURRENT| current_operators: CheckSum P_y = 0.1534408590840106E+02
CURRENT| current_operators: CheckSum P_z = 0.1367755325600984E+02
*** Self consistent optimization of the response wavefunctions ***
Response to the perturbation operator P_x
Iteration Method Restart Stepsize Convergence Time
--------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0401732343 0.01
2 PCG F 0.92E+01 2.1622540754 0.02
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ tr(Ap_j*p_j) < 0 *
* | *
* O/| *
* /| | *
* / \ qs_linres_methods.F:512 *
*******************************************************************************
===== Routine Calling Stack =====
5 linres_solver
4 current_response
3 linres_calculation_low
2 linres_calculation
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-nmr-2/he2_bug_disp.inp.out :
CheckSum Shifts = : ref = 0.144732E+03 new = 0.691819E+01
relative error : 1.99205009e+01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/FE/regtest-3/Solv_alch_chng.inp.out :
POTENTIAL ENERGY : ref = -0.729721409708E+01 new = -0.872592261516E+01
relative error : 1.63731514e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/FE/regtest-3/Solv_alch_chng_res.inp.out :
POTENTIAL ENERGY : ref = -0.714137181196E+01 new = -0.842212249382E+01
relative error : 1.52069824e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-optbas/H2O-ref.inp.out :
Total energy: : ref = -17.02896601301607 new = -152.44486324269033
relative error : 8.88294262e-01 > numerical tolerance = 9e-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-linearscaling/w3-filter.inp.out :
Total energy: : ref = -51.140517908724917 new = 73.48418215127676
relative error : 1.69593913e+00 > numerical tolerance = 8.0E-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-linearscaling/w3-filter-2.inp.out :
Total energy: : ref = -78.30555080270769 new = -77.99722535858172
relative error : 3.95303093e-03 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/C.inp.out :
Total energy: : ref = -5.3386305984555102 new = -12.65074672425299
relative error : 5.77998776e-01 > numerical tolerance = 7e-12
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-polar/h2o_LRraman.inp.out :
xx,yy,zz : ref = 0.00613 new = 0.02589
relative error : 7.63229046e-01 > numerical tolerance = 2e-05
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-polar/h2o_LRraman_noort.inp.out :
xx,yy,zz : ref = 0.023300000000000001 new = 0.02323
relative error : 3.01334481e-03 > numerical tolerance = 2e-05
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-lsroks/O2.inp.out
Number of independent orbital functions: 26
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.68085 -14.857481148802
2 2.15642 -14.936142029979
3 0.890654E-01 -15.701381432523
4 0.300039E-02 -15.702655346745
5 0.124050E-02 -15.702656532265
6 0.771852E-03 -15.702656681914
7 0.254546E-04 -15.702656776263
8 0.154784E-06 -15.702656776372
Energy components [Hartree] Total Energy :: -15.702656776372
Band Energy :: -2.982159129026
Kinetic Energy :: 11.942300401502
Potential Energy :: -27.644957177874
Virial (-V/T) :: 2.314877054541
Core Energy :: -26.240316515135
XC Energy :: -3.168822360153
Coulomb Energy :: 13.706482098917
Total Pseudopotential Energy :: -38.217120448632
Local Pseudopotential Energy :: -39.522374013033
Nonlocal Pseudopotential Energy :: 1.305253564401
Confinement :: 0.345035319945
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.854038 -23.239548
1 1 4.000 -0.318521 -8.667395
Total Electron Density at R=0: 0.000667
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
7 5.986 1.169
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
5 5.986 0.835
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:841 *
*******************************************************************************
===== Routine Calling Stack =====
7 qs_ks_build_kohn_sham_matrix
6 rebuild_ks_matrix
5 qs_ks_update_qs_env
4 init_scf_loop
3 scf_env_do_scf
2 qs_energies
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp.out :
Total energy: : ref = -28.00745026096176 new = -38.91611871697212
relative error : 2.80312344e-01 > numerical tolerance = 5.0E-13
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/FE/regtest-2/Solv_alch_chng.inp.out :
POTENTIAL ENERGY : ref = -0.732003926645E+01 new = -0.875602636158E+01
relative error : 1.63999860e-01 > numerical tolerance = 1.0E-14
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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-fftw/H2-big-1.inp.out :
ENERGY| Total FORCE_EVAL : ref = -28.149134409271145 new = -92.901660977546840
relative error : 6.97000741e-01 > numerical tolerance = 2e-13
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--------------------------------------------------------------------------
regtesting location summary file: /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/summary.txt
regtesting location error_summary file: /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/error_summary
regtesting location memory_summary file: /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/memory_summary
regtesting location output dir: /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57
regtesting location last dir: /ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/LAST-h2p-popt
--------------------------------- Summary --------------------------------
Number of FAILED tests 287
Number of WRONG tests 1230
Number of CORRECT tests 1458
Number of NEW tests 7
Total number of tests 2982
GREPME 287 1230 1458 7 2982 X
--------------------------------------------------------------------------
Regtest took 24349.00 seconds.
--------------------------------------------------------------------------
Fri Jan 26 16:42:45 EST 2018
*************************** testing ended ********************************
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