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
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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_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
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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.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
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-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
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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  
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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  
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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  
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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  
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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  
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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  
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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  
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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  
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-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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/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
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/C2H4-meta.inp.out

 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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/ihome/crc/build/cp2k/cp2k-5.1-intel/cp2k-5.1/TEST-h2p-popt-2018-01-26_09-56-57/QS/regtest-gpw-4/test-pdb.inp.out : 
 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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 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
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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  
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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  
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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  
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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  
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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  
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/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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/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-ngs.inp.out : 
 POTENTIAL ENERGY : ref = -0.154149024935E+02 new = -0.379942402676E+02  
 relative error :   5.94283176e-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-hfx/H2O-hfx-atprop.inp.out
     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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/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-ls-emd.inp.out
  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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/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-ls-rtp.inp.out
     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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/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-ls-rtp-bch.inp.out
  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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/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-ls-emd-bch.inp.out

  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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/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-ls-emd-ngs.inp.out : 
 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  
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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_npti_b.inp.out : 
 POTENTIAL ENERGY : ref = -0.118474601750E+03 new = -0.119206043775E+03  
 relative error :   6.13594749e-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_npti.inp.out : 
 POTENTIAL ENERGY : ref = -0.118479980258E+03 new = -0.119209466776E+03  
 relative error :   6.11936734e-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_npt300.inp.out : 
 POTENTIAL ENERGY : ref = -0.118480543474E+03 new = -0.119206143152E+03  
 relative error :   6.08693192e-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_npt_msd.inp.out : 
 POTENTIAL ENERGY : ref = -0.118500766505E+03 new = -0.119218532728E+03  
 relative error :   6.02059266e-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_nvt-1.inp.out : 
 POTENTIAL ENERGY : ref = -0.148187064345E+02 new = -0.149093708028E+02  
 relative error :   6.08103249e-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_nvt.inp.out : 
 POTENTIAL ENERGY : ref = -0.148123953364E+02 new = -0.149030467702E+02  
 relative error :   6.08274504e-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_nvt_0.inp.out : 
 POTENTIAL ENERGY : ref = -0.400382176035E+00 new = -0.210438045415E+01  
 relative error :   8.09738693e-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_nvt_1.inp.out : 
 POTENTIAL ENERGY : ref = -0.709095213213E+01 new = -0.872466515573E+01  
 relative error :   1.87252232e-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_nvt_2.inp.out : 
 POTENTIAL ENERGY : ref = -0.708697516574E+01 new = -0.872466515573E+01  
 relative error :   1.87708062e-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_nvt_3.inp.out : 
 POTENTIAL ENERGY : ref = -0.707933127356E+01 new = -0.872466515573E+01  
 relative error :   1.88584187e-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_nvt_4.inp.out : 
 POTENTIAL ENERGY : ref = -0.708325654905E+01 new = -0.872466515573E+01  
 relative error :   1.88134281e-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_nvt_shnose.inp.out : 
 POTENTIAL ENERGY : ref = -0.118490839488E+03 new = -0.119210738422E+03  
 relative error :   6.03887656e-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_shnose_r.inp.out : 
 POTENTIAL ENERGY : ref = -0.118456979583E+03 new = -0.119171853917E+03  
 relative error :   5.99868434e-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_shnose_b.inp.out : 
 POTENTIAL ENERGY : ref = -0.118480159371E+03 new = -0.119202064407E+03  
 relative error :   6.05614542e-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_shnose_c.inp.out : 
 POTENTIAL ENERGY : ref = -0.118482609833E+03 new = -0.119202874082E+03  
 relative error :   6.04233962e-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_shnosemass.inp.out : 
 POTENTIAL ENERGY : ref = -0.118480159371E+03 new = -0.119202064407E+03  
 relative error :   6.05614542e-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_shnosemass_r.inp.out : 
 POTENTIAL ENERGY : ref = -0.118439337147E+03 new = -0.119154408347E+03  
 relative error :   6.00121481e-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_shnose.inp.out : 
 POTENTIAL ENERGY : ref = -0.118486599707E+03 new = -0.119204762355E+03  
 relative error :   6.02461373e-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_tkind.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_tkind_1.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_shCSVR.inp.out : 
 POTENTIAL ENERGY : ref = -0.118475372005E+03 new = -0.119198752215E+03  
 relative error :   6.06868945e-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_shCSVR_NOSE.inp.out : 
 POTENTIAL ENERGY : ref = -0.118490839488E+03 new = -0.119210738422E+03  
 relative error :   6.03887656e-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_shCSVR_R.inp.out : 
 POTENTIAL ENERGY : ref = -0.118434129293E+03 new = -0.119149545527E+03  
 relative error :   6.00435554e-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_npe_1.inp.out : 
 POTENTIAL ENERGY : ref = -0.118520483143E+03 new = -0.119253473266E+03  
 relative error :   6.14648868e-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_npe_2.inp.out : 
 POTENTIAL ENERGY : ref = -0.118483192177E+03 new = -0.119214455014E+03  
 relative error :   6.13401149e-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_npe_2res.inp.out : 
 POTENTIAL ENERGY : ref = -0.118447611436E+03 new = -0.119195785835E+03  
 relative error :   6.27685277e-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_npe_3.inp.out : 
 POTENTIAL ENERGY : ref = -0.118512674801E+03 new = -0.119241102222E+03  
 relative error :   6.10886186e-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_npe_4.inp.out : 
 POTENTIAL ENERGY : ref = -0.118512945670E+03 new = -0.119237794322E+03  
 relative error :   6.07901761e-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_npe_5.inp.out : 
 POTENTIAL ENERGY : ref = -0.118481755547E+03 new = -0.119210051369E+03  
 relative error :   6.10934912e-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_npe_6.inp.out : 
 POTENTIAL ENERGY : ref = -0.118483273824E+03 new = -0.119217521133E+03  
 relative error :   6.15888757e-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_vdt.inp.out : 
 POTENTIAL ENERGY : ref = -0.118528714746E+03 new = -0.119244797168E+03  
 relative error :   6.00514604e-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_vdt_r.inp.out : 
 POTENTIAL ENERGY : ref = -0.118525319398E+03 new = -0.119243907171E+03  
 relative error :   6.02620117e-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_npt_vdt.inp.out : 
 POTENTIAL ENERGY : ref = -0.118264970082E+03 new = -0.119025085576E+03  
 relative error :   6.38617893e-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_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  
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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_dsc.inp.out : 
 POTENTIAL ENERGY : ref = -0.117674397581E+03 new = -0.118406736551E+03  
 relative error :   6.18494345e-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_npt_dsc.inp.out : 
 POTENTIAL ENERGY : ref = -0.118068236454E+03 new = -0.118817698185E+03  
 relative error :   6.30766075e-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_zbl.inp.out : 
 POTENTIAL ENERGY : ref = -0.118482304333E+03 new = -0.119201225665E+03  
 relative error :   6.03115721e-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_cascade.inp.out : 
 POTENTIAL ENERGY : ref = -0.118497693908E+03 new = -0.119219809791E+03  
 relative error :   6.05701254e-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/UO2-4x4x4-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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/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  
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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/UO2-2x2x2-coord-0.inp.out : 
 ENERGY| Total FORCE_EVAL : ref = -77.461096471996356 new = -77.479419074250416  
 relative error :   2.36483475e-04 >  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-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  
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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/UO2-2x2x2-coord-2.inp.out : 
 ENERGY| Total FORCE_EVAL : ref = -77.461096471996385 new = -77.479419074251183  
 relative error :   2.36483475e-04 >  numerical tolerance = 1.0E-14  
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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/UO2-2x2x2-coord-3.inp.out : 
 ENERGY| Total FORCE_EVAL : ref = -77.461096471996257 new = -77.479419074250487  
 relative error :   2.36483475e-04 >  numerical tolerance = 1.0E-14  
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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/UO2-2x2x2-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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/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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/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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/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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/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
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
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 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... 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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/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-scf-restart.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        1.448
     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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/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-mcweeny.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        1.456
     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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/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-mcweeny-rt-restart.inp.out

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [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
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-ls-rtp/emd-KG.inp.out
              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      0.12