Errors in regtests, CP2K 2.6
bbry... at gmail.com
bbry... at gmail.com
Tue Jun 9 11:44:19 UTC 2015
I am trying to compile CP2K 2.6 (sopt, ssmp, popt, psmp) on a Linux Ubuntu
12.04 system.
I tried compiling with Intel/MKL, but get runtime fail for all regtests. I
then tried GCC/MKL, and most tests again failed.
I am currently compiling with:
GCC 4.9.1
FFTW 3.3.4
Libint 1.1.4
Libxc 2.2.2
ACML 5.3.1
This works best of the combinations I have tried until now, but I still get
about 5% runtime failure on the regtests for serial CP2K. The OpenMP
version hangs on Ar-ref-3.inp and never goes further.
Linux-x86-64-gfortran.sopt:
CC = gcc
CPP =
FC = gfortran
LD = gfortran
AR = ar -r
DFLAGS = -D__ACML -D__FFTW3 -D__LIBINT -D__LIBXC2\
-D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4
CPPFLAGS = $$FFTW_INCLUDE $$ACML_INCLUDE $$LIBXC_INCLUDE $$LIBINT_INCLUDE
FCFLAGS = $(DFLAGS) -O2 --fast-math -ffree-form -ffree-line-length-none \
-ftree-vectorize -funroll-loops -mtune=native\
$$FFTW_INCLUDE $$ACML_INCLUDE $$LIBXC_INCLUDE $$LIBINT_INCLUDE
LDFLAGS = $(FCFLAGS) $$FFTW_LDFLAGS $$ACML_LDFLAGS $$LIBINT_LDFLAGS
$$LIBXC_LDFLAGS
LIBS = -lacml -lfftw3 -lxcf90 -lxc -lderiv -lint -lm -ldl
-------------------------------------------------------------------
Linux-x86-64-gfortran.ssmp:
CC = gcc
CPP =
FC = gfortran
LD = gfortran
AR = ar -r
DFLAGS = -D__ACML -D__FFTW3 -D__LIBINT -D__LIBXC2\
-D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4
CPPFLAGS = $$FFTW_INCLUDE $$ACML_INCLUDE $$LIBXC_INCLUDE $$LIBINT_INCLUDE
FCFLAGS = $(DFLAGS) -O0 -g -ffree-form -ffree-line-length-none\
-fopenmp -ftree-vectorize -funroll-loops\
-mtune=native\
$$FFTW_INCLUDE $$ACML_INCLUDE $$LIBXC_INCLUDE $$LIBINT_INCLUDE
LDFLAGS = $(FCFLAGS) $$FFTW_LDFLAGS $$ACML_LDFLAGS $$LIBINT_LDFLAGS
$$LIBXC_LDFLAGS -static-libgfortran
LIBS = -lacml -lfftw3 -lfftw3_threads -lxcf90 -lxc -lderiv -lint -lm
-ldl
I have attached the error messages and the list of status of regtest for
sopt.
Any suggestions to what the problem might be?
Thank you!
-Birgitte Brydsö
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*************************** testing started ******************************
started on Thu Jun 4 15:29:33 CEST 2015
checking version 2015-06-04T15:29:33+0200
configuration: Linux-x86-64-gfortran-sopt
--------------------------- SVN ------------------------------------------
--- svn update src ---
At revision 15382.
svn update src went fine
--- ChangeLog diff src ---
------- differences --------
----------------------------
--- svn update tests ---
At revision 15382.
svn update tests went fine
--- ChangeLog diff tests ---
------- differences --------
----------------------------
Quick testing, no realclean
No build, continue regression testing
-------------------------regtesting cp2k----------------------------------
Copying tests into working directory ... done!
Copying data into working directory ... done!
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-1 (1 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-1
Ar.inp OK ( 0.82 sec)
NO2_lsd.inp OK ( 2.42 sec)
H2O-harris.inp OK ( 0.61 sec)
H2O-MD-harris.inp OK ( 1.58 sec)
H2O-Harris-Debug-SCF.inp OK ( 4.44 sec)
H2O-Harris-Debug-NoSCF.inp OK ( 2.53 sec)
Ar-2.inp OK ( 0.78 sec)
Ar-3.inp OK ( 0.52 sec)
H2O_tddfpt.inp OK ( 3.12 sec)
H2O-tddfpt-saop.inp OK ( 8.75 sec)
Ar-4.inp OK ( 1.72 sec)
Ar-5.inp OK ( 0.76 sec)
pyridine.inp OK ( 1.91 sec)
Ar-12.inp OK ( 0.15 sec)
Ar-6.inp OK ( 0.48 sec)
Ar-7.inp OK ( 0.49 sec)
Ar-8.inp OK ( 0.48 sec)
Ar-9.inp OK ( 1.04 sec)
Ar-10.inp OK ( 0.94 sec)
Ar-11.inp OK ( 0.93 sec)
Ar-13.inp OK ( 2.10 sec)
K2.inp OK ( 1.40 sec)
H2.inp OK ( 0.31 sec)
H2O-geoopt.inp OK ( 1.93 sec)
H2O-fixed.inp OK ( 1.87 sec)
h2o_dip_berry.inp OK ( 0.65 sec)
h2o_dip_iso.inp OK ( 0.65 sec)
H2-inpp.inp OK ( 0.40 sec)
vdW_PP_GRIMME.inp OK ( 0.73 sec)
core_pp_1.inp OK ( 0.28 sec)
core_pp_2.inp OK ( 0.45 sec)
vdW_PP_GRIMME_p1.inp OK ( 0.06 sec)
vdW_PP_GRIMME_p2.inp OK ( 0.64 sec)
Ar-fine-1.inp OK ( 0.44 sec)
H2O-none.inp OK ( 0.21 sec)
h4.t1.inp OK ( 0.50 sec)
h4.t2.inp OK ( 0.66 sec)
h4.t3.inp OK ( 0.65 sec)
h4.t4.inp OK ( 0.66 sec)
h4.t5.inp OK ( 0.50 sec)
h2.t1.inp OK ( 5.97 sec)
h2.t2.inp OK ( 6.06 sec)
Li2-0-SCF-PBE.inp OK ( 30.86 sec)
Li2-1-nSCF-EV.inp OK ( 0.80 sec)
Li2-2-nSCF-EV93.inp OK ( 0.89 sec)
Li2-3-nSCF-EV93.inp OK ( 0.89 sec)
Li2-4-nSCF-EV93.inp OK ( 0.87 sec)
Ne_debug.inp OK ( 2.46 sec)
Ar-ref-1.inp OK ( 13.82 sec)
Ar-ref-2.inp OK ( 13.36 sec)
Ar-ref-3.inp RUNTIME FAIL
Ar-ref-4.inp RUNTIME FAIL
Ar-ref-5.inp RUNTIME FAIL
Ar-ref-6.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-1 (1 of 168) done in 153.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-sccs (2 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-sccs
H2O_sccs_otdiis_cd5.inp OK ( 69.22 sec)
H2O_sccs_td_cd5_fg.inp OK ( 58.89 sec)
H2O_sccs_td_cd5.inp OK ( 83.60 sec)
H2O_sccs_td_cd5_geo_opt.inp OK ( 94.91 sec)
H2O_sccs_td_fft.inp OK ( 70.73 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-sccs (2 of 168) done in 379.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-7-1 (3 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-7-1
uo2_shell_nve.inp OK ( 2.48 sec)
uo2_shell_nve_r.inp OK ( 3.40 sec)
uo2_shell_nvt.inp OK ( 2.54 sec)
uo2_shell_nvt_res.inp OK ( 5.90 sec)
uo2_shell_nvt_res_2.inp OK ( 3.78 sec)
uo2_shell_npti_b.inp OK ( 2.61 sec)
uo2_shell_npti.inp OK ( 2.73 sec)
uo2_shell_npt300.inp OK ( 2.72 sec)
uo2_shell_npt_msd.inp OK ( 0.11 sec)
uo2_nvt-1.inp OK ( 0.31 sec)
uo2_nvt.inp OK ( 0.31 sec)
uo2_nvt_0.inp OK ( 1.57 sec)
uo2_nvt_1.inp OK ( 0.15 sec)
uo2_nvt_2.inp OK ( 1.97 sec)
uo2_nvt_3.inp OK ( 1.13 sec)
uo2_nvt_4.inp OK ( 1.12 sec)
uo2_shell_nvt_shnose.inp OK ( 2.55 sec)
uo2_shell_nvt_shnose_r.inp OK ( 2.56 sec)
uo2_shell_nvt_shnose_b.inp OK ( 4.38 sec)
uo2_shell_nvt_shnose_c.inp OK ( 2.58 sec)
uo2_shell_nvt_shnosemass.inp OK ( 2.80 sec)
uo2_shell_nvt_shnosemass_r.inp OK ( 2.79 sec)
uo2_shell_nve_shnose.inp OK ( 4.17 sec)
uo2_shell_nvt_tkind.inp OK ( 4.05 sec)
uo2_shell_nvt_tkind_1.inp OK ( 2.55 sec)
uo2_shell_nvt_shCSVR.inp OK ( 2.52 sec)
uo2_shell_nvt_shCSVR_NOSE.inp OK ( 2.57 sec)
uo2_shell_nvt_shCSVR_R.inp OK ( 2.54 sec)
uo2_shell_npe_1.inp OK ( 4.06 sec)
uo2_shell_npe_2.inp OK ( 4.38 sec)
uo2_shell_npe_2res.inp OK ( 4.15 sec)
uo2_shell_npe_3.inp OK ( 2.85 sec)
uo2_shell_npe_4.inp OK ( 4.30 sec)
uo2_shell_npe_5.inp OK ( 4.36 sec)
uo2_shell_npe_6.inp OK ( 2.86 sec)
uo2_shell_nve_vdt.inp OK ( 8.70 sec)
uo2_shell_nve_vdt_r.inp OK ( 5.90 sec)
uo2_shell_npt_vdt.inp OK ( 6.71 sec)
uo2_shell_npt_vdt_2.inp OK ( 6.68 sec)
uo2_shell_nve_dsc.inp OK ( 7.63 sec)
uo2_shell_npt_dsc.inp OK ( 16.98 sec)
uo2_shell_nve_zbl.inp OK ( 4.50 sec)
uo2_shell_nve_cascade.inp OK ( 6.46 sec)
UO2-4x4x4-core-forces.inp OK ( 1.31 sec)
UO2-4x4x4-core-shell-debug.inp OK ( 2.60 sec)
UO2-4x4x4-shell-forces.inp OK ( 1.32 sec)
UO2-4x4x4-autofit.inp OK ( 1.48 sec)
UO2-2x2x2-conn_user.inp OK ( 0.18 sec)
UO2-2x2x2-conn_user_nvt.inp OK ( 0.33 sec)
UO2-2x2x2-coord-0.inp OK ( 0.17 sec)
UO2-2x2x2-coord-1.inp OK ( 0.17 sec)
UO2-2x2x2-coord-2.inp OK ( 0.17 sec)
UO2-2x2x2-coord-3.inp OK ( 0.18 sec)
UO2-2x2x2-coord-scaled-1.inp OK ( 0.17 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-7-1 (3 of 168) done in 178.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-4 (4 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-4
H2O-5.inp OK ( 1.28 sec)
H2O-6.inp OK ( 0.50 sec)
H2-geo-1.inp OK ( 1.05 sec)
H2-geo-2.inp OK ( 3.47 sec)
H2-geo-3.inp OK ( 2.90 sec)
H2-geo-4.inp OK ( 8.33 sec)
Cu.inp OK ( 1.16 sec)
H2O-debug-1.inp OK ( 3.59 sec)
H2O-debug-2.inp OK ( 1.00 sec)
H2O-debug-3.inp OK ( 0.69 sec)
H2O-debug-4.inp OK ( 0.76 sec)
C2H4-meta.inp OK ( 1.07 sec)
test-pdb.inp OK ( 4.27 sec)
H2O+SC.inp OK ( 2.23 sec)
spin_restraint.inp OK ( 2.69 sec)
H2O-meta_g.inp OK ( 5.69 sec)
H2O-meta_hydro.inp OK ( 6.66 sec)
H2O-7.inp OK ( 1.96 sec)
H2O_wavelet_free.inp OK ( 1.51 sec)
H2O_wavelet_free2.inp OK ( 1.62 sec)
H2O_wavelet_XZ.inp OK ( 1.25 sec)
NO2-EFG-1.inp OK ( 1.12 sec)
H2O-8.inp OK ( 1.17 sec)
H2O-9.inp OK ( 6.92 sec)
H.inp OK ( 1.16 sec)
basis_none_1.inp OK ( 13.70 sec)
basis_none_2.inp OK ( 8.80 sec)
cell-1.inp OK ( 1.01 sec)
cell-2.inp OK ( 0.90 sec)
He3_multi_ddapc.inp OK ( 1.46 sec)
N.inp OK ( 0.58 sec)
N_notfixedMM.inp OK ( 0.57 sec)
h2o-otdiag.inp OK ( 1.84 sec)
h2o-diag.inp OK ( 0.45 sec)
h2o-diag-sub.inp OK ( 1.08 sec)
h2o-otdiag-lsd.inp OK ( 2.04 sec)
H2O-extpot.inp OK ( 5.37 sec)
H-extpot.inp OK ( 1.98 sec)
H2O-analytic_vee.inp OK ( 7.07 sec)
H2O-read_cube.inp OK ( 3.58 sec)
2H2O_meta_welltemp.inp OK ( 4.00 sec)
ND3_meta_welltemp.inp OK ( 1.82 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-4 (4 of 168) done in 128.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SE/regtest-2 (5 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SE/regtest-2
H2O-MNDO.inp OK ( 0.04 sec)
c2h4.inp OK ( 0.05 sec)
ch2o.inp OK ( 0.09 sec)
ch4.inp OK ( 0.05 sec)
ch4-restart.inp OK ( 0.03 sec)
h2o.inp OK ( 0.21 sec)
h2o_lsd.inp OK ( 0.28 sec)
h2op.inp OK ( 0.07 sec)
hcn.inp OK ( 0.05 sec)
hf.inp OK ( 0.21 sec)
nh4.inp OK ( 0.12 sec)
st.inp OK ( 0.89 sec)
ch4-ot.inp OK ( 0.21 sec)
h2o_lsd-ot.inp OK ( 4.07 sec)
O-ROKS.inp OK ( 0.02 sec)
O2-ROKS.inp OK ( 0.27 sec)
NO2-ROKS.inp OK ( 0.25 sec)
hf_z.inp OK ( 0.22 sec)
h2o_meta.inp OK ( 2.38 sec)
H2O-PDDG.inp OK ( 0.05 sec)
b2h6_pm6.inp OK ( 0.26 sec)
ch2o_pm6.inp OK ( 0.19 sec)
hcn_pm6.inp OK ( 0.17 sec)
md.inp OK ( 3.92 sec)
O2-ROKS-PM6.inp OK ( 0.32 sec)
Pt-cis-2xpet3Cl2.inp OK ( 3.46 sec)
hcl.inp OK ( 2.50 sec)
hcl_ot.inp OK ( 8.01 sec)
hcl_z.inp OK ( 2.45 sec)
ZrF2-PM6.inp OK ( 0.47 sec)
Hg_cat.inp OK ( 0.09 sec)
Hg_dicat.inp OK ( 0.02 sec)
Hg_dicat2.inp OK ( 0.02 sec)
Hg_dicat3.inp OK ( 0.02 sec)
Fe2.inp OK ( 0.13 sec)
FeC.inp OK ( 0.11 sec)
FeH_1cat.inp OK ( 0.13 sec)
FeH_7cat.inp OK ( 0.10 sec)
FeH_8cat.inp OK ( 0.12 sec)
FeH_9cat.inp OK ( 0.03 sec)
Pt-cis-2xpet3Cl2-si.inp OK ( 3.20 sec)
Pt-cis-2xpet3Cl2-si-noc.inp OK ( 3.45 sec)
CH3Cl2.inp OK ( 1.04 sec)
c2h5cl.inp OK ( 9.64 sec)
sio2.inp OK ( 2.75 sec)
stp1.inp OK ( 0.14 sec)
stp2.inp OK ( 0.20 sec)
stp3.inp OK ( 0.20 sec)
stp4.inp OK ( 0.17 sec)
stp6.inp OK ( 0.14 sec)
scan_zn_1w_cp2k.inp OK ( 1.72 sec)
zn_1w_debug.inp OK ( 8.74 sec)
H2O-32.inp OK ( 10.09 sec)
O2-UKS-MNDO-relax_multip.inp OK ( 0.23 sec)
2h2o_disp1.inp OK ( 0.15 sec)
2h2o_disp2.inp OK ( 0.18 sec)
2h2o_disp3.inp OK ( 0.34 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SE/regtest-2 (5 of 168) done in 85.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-rel (6 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-rel
h2o-1.inp OK ( 6.19 sec)
h2o-2.inp OK ( 6.19 sec)
h2o-3.inp OK ( 22.71 sec)
h2o-4.inp OK ( 27.70 sec)
h2o-5.inp OK ( 20.26 sec)
Hg_rel.inp OK ( 40.52 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-rel (6 of 168) done in 125.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-slab (7 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-slab
hbn3_1h2o_ff.inp OK ( 34.63 sec)
hbn3_1h2o_ff_pyz.inp OK ( 34.96 sec)
hbn3_1h2o_dipcor_ff.inp OK ( 34.84 sec)
hbn3_1h2o_dipcor_ff_pyz.inp OK ( 34.11 sec)
hbn3_1h2o_ff_pyz_2dps.inp OK ( 30.67 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-slab (7 of 168) done in 172.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-rtp-3 (8 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-rtp-3
wfn_mix_0.inp OK ( 4.82 sec)
wfn_mix_1.inp OK ( 1.71 sec)
wfn_mix_2.inp OK ( 9.32 sec)
wfn_mix_loc-0.inp OK ( 6.35 sec)
wfn_mix_loc-1.inp OK ( 5.66 sec)
wfn_mix_loc_mark-0.inp OK ( 6.36 sec)
wfn_mix_loc_mark-1.inp OK ( 3.80 sec)
H2O_excit_emd.inp OK ( 7.34 sec)
H2O-delta-01.inp OK ( 16.51 sec)
H2O-delta-02.inp OK ( 8.01 sec)
H2O-delta-03.inp OK ( 17.01 sec)
H2O-delta-04.inp OK ( 8.14 sec)
H2O_rtp_dbcsr_gemm.inp OK ( 7.62 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-rtp-3 (8 of 168) done in 106.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ot (9 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ot
C2H4-init.inp OK ( 0.50 sec)
C2H4.inp OK ( 2.54 sec)
He2_ddapc_constraint.inp OK ( 2.63 sec)
He2_ddapc_constraint-2.inp OK ( 2.62 sec)
He2_ddapc_constraint-3.inp OK ( 3.58 sec)
He2_none.inp OK ( 1.35 sec)
He2_none_full_all.inp OK ( 3.10 sec)
He2_none_full_single.inp OK ( 2.88 sec)
He2_none_full_inverse.inp OK ( 2.93 sec)
He2_lumos.inp OK ( 6.14 sec)
H2O-geo-ot-evals.inp OK ( 1.34 sec)
H2O-geo-ot-mols.inp OK ( 2.59 sec)
H2O-geo-ot-pdos.inp OK ( 5.12 sec)
H2O-geo-pdos.inp OK ( 4.43 sec)
H2O-geo-pdos_comp.inp OK ( 6.32 sec)
H2O-geo-ot-pdos-lumo-comp.inp OK ( 6.19 sec)
H2O-geo-pdos_comp_list.inp OK ( 5.78 sec)
sic_ddapc_rt.inp OK ( 1.44 sec)
He2_ddapc_constraint-4.inp OK ( 2.61 sec)
H2-BECKE-MD.inp OK ( 16.71 sec)
H2-diffBECKE-ET_coupling.inp OK ( 8.62 sec)
sic_energy.inp OK ( 0.72 sec)
C2H4-elf.inp OK ( 1.86 sec)
He_a_xyz.inp OK ( 0.22 sec)
He_a_xz.inp OK ( 0.22 sec)
He_a_yz.inp OK ( 0.23 sec)
He_a_xy.inp OK ( 0.23 sec)
He_a_x.inp OK ( 0.24 sec)
He_a_y.inp OK ( 0.25 sec)
He_a_z.inp OK ( 0.24 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ot (9 of 168) done in 100.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-3 (10 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-3
H+.inp OK ( 0.97 sec)
H+.TI.inp OK ( 0.96 sec)
He2H-.inp OK ( 0.54 sec)
H+-bloechl.inp OK ( 0.51 sec)
He2H-bloechl-md.inp OK ( 1.58 sec)
He2H-bloechl.inp OK ( 0.72 sec)
H2O-bloechl.inp OK ( 3.70 sec)
H2O-bloechl-Spl.inp OK ( 4.17 sec)
H2O-bloechl-restraint.inp OK ( 4.78 sec)
CN.inp OK ( 0.55 sec)
rsgrid-dist-1.inp OK ( 3.18 sec)
2H2O_bsse.inp OK ( 1.28 sec)
2H2O_bsse_r.inp OK ( 0.89 sec)
3H2O_bsse.inp OK ( 1.50 sec)
3H2O_bsse_multi_LIST.inp OK ( 1.50 sec)
OH-H2O-bsse.inp OK ( 6.51 sec)
H2O-langevin-1.inp OK ( 1.31 sec)
H2O-langevin-2.inp OK ( 0.89 sec)
H2O-ref-1.inp OK ( 1.96 sec)
H2O-ref-2.inp OK ( 1.04 sec)
H2O-ata.inp OK ( 1.16 sec)
CN-lowdin.inp OK ( 0.54 sec)
H-ROKS.inp OK ( 0.72 sec)
N-ROKS.inp OK ( 0.85 sec)
O2-ROKS.inp OK ( 3.07 sec)
H+solv1.inp OK ( 2.70 sec)
H2O-solv.inp OK ( 2.71 sec)
H2O-xc_none.inp OK ( 1.93 sec)
dynamics.inp OK ( 0.42 sec)
CH3OH.inp OK ( 0.58 sec)
rsgrid-dist-2.inp OK ( 2.53 sec)
rsgrid-dist-3.inp OK ( 2.06 sec)
dynamics-2.inp OK ( 5.37 sec)
ghost_overlap.inp OK ( 2.01 sec)
ghost_overlap_vdw.inp OK ( 2.00 sec)
NO2-mulliken.inp OK ( 2.78 sec)
NO2-lowdin.inp OK ( 2.76 sec)
O2-UKS-GPW-relax_multip.inp OK ( 0.82 sec)
H2O-UKS-GPW-relax_multip.inp OK ( 7.55 sec)
O2-UKS-OTdiag-relax_multip.inp OK ( 10.69 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-3 (10 of 168) done in 100.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hfx (11 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hfx
H2O-hfx-1.inp RUNTIME FAIL
H2O-hfx-2.inp RUNTIME FAIL
H2O-hfx-3.inp RUNTIME FAIL
CH-hfx-md.inp RUNTIME FAIL
CH-hfx-md-2.inp RUNTIME FAIL
H2O_pw.inp RUNTIME FAIL
4H2O-disk.inp RUNTIME FAIL
4H2O-mix-disk-ram.inp RUNTIME FAIL
4H2O-mix-disk-ram-on-the-fly.inp RUNTIME FAIL
H2O-geminal-1.inp OK ( 5.77 sec)
He-ri.inp OK ( 0.68 sec)
H2O-hfx-emd.inp RUNTIME FAIL
H2O-hfx-emd-restart.inp RUNTIME FAIL
He-gemopt.inp OK ( 0.93 sec)
H2O-hfx-atprop.inp RUNTIME FAIL
H2O-hfx-ls-emd.inp RUNTIME FAIL
H2O-hfx-ls-rtp.inp RUNTIME FAIL
H2O-hfx-ls-rtp-bch.inp RUNTIME FAIL
H2O-hfx-ls-emd-bch.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hfx (11 of 168) done in 22.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-2-3 (12 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-2-3
hcn_ts.inp OK ( 4.89 sec)
hcn_ts_r.inp OK ( 4.50 sec)
hcn_md.inp OK ( 5.47 sec)
hcn_meta_coord.inp OK ( 6.39 sec)
hcn_meta_chaincoord.inp OK ( 6.22 sec)
hcn_meta_chaincoord_kind.inp OK ( 6.15 sec)
H2O_meta_pop.inp OK ( 7.50 sec)
H2O_meta_langevin.inp OK ( 8.95 sec)
Au13ico_mtd.inp OK ( 17.14 sec)
Au12_rmsd_AB_mtd.inp OK ( 12.54 sec)
Au12_rmsd_A_mtd.inp OK ( 12.47 sec)
H2O-tpss_lsd.inp OK ( 9.48 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-2-3 (12 of 168) done in 105.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-admm-qps (13 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-admm-qps
CH4-ADMMS-stress-tensor-analytical.inp RUNTIME FAIL
CH4-ADMMS-stress-tensor-numerical.inp RUNTIME FAIL
H2O-ADMMP-OPTX.inp RUNTIME FAIL
H2O-ADMMS.inp RUNTIME FAIL
H2O-ADMMQ_debug_forces.inp RUNTIME FAIL
O2-triplett-ADMMP-debug_forces.inp RUNTIME FAIL
O2-triplett-ADMMS.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-admm-qps (13 of 168) done in 6.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-dft-vdw-corr-3 (14 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-dft-vdw-corr-3
argon05.inp OK ( 9.14 sec)
argon06.inp OK ( 4.41 sec)
argon07.inp OK ( 11.91 sec)
argon08.inp OK ( 11.56 sec)
argon09.inp OK ( 6.21 sec)
argon10.inp OK ( 6.37 sec)
argon11.inp OK ( 12.94 sec)
argon12.inp OK ( 16.96 sec)
argon13.inp OK ( 8.56 sec)
argon-beef.inp OK ( 17.13 sec)
dftd3bj_t1.inp OK ( 0.47 sec)
dftd3bj_t2.inp OK ( 3.02 sec)
dftd3bj_t3.inp OK ( 10.55 sec)
dftd3bj_t4.inp OK ( 5.96 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-dft-vdw-corr-3 (14 of 168) done in 128.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/DFTB/regtest-scc (15 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/DFTB/regtest-scc
ch2o-1.inp OK ( 0.24 sec)
ch2o-2.inp OK ( 0.11 sec)
ch2o-3.inp OK ( 0.34 sec)
H+.inp OK ( 0.35 sec)
ch2o-4.inp OK ( 0.27 sec)
ch2o-5.inp OK ( 0.92 sec)
ch2o.inp OK ( 0.10 sec)
ch2o-r.inp OK ( 0.09 sec)
ch2o-p.inp OK ( 0.10 sec)
co.inp OK ( 0.05 sec)
h2o-1.inp OK ( 2.90 sec)
h2o-2.inp OK ( 2.28 sec)
h2o-3.inp OK ( 3.03 sec)
h2o-4.inp OK ( 2.88 sec)
h2o.inp OK ( 1.25 sec)
h2o_hb_corr.inp OK ( 1.28 sec)
ch2o-ot1.inp OK ( 0.17 sec)
ch2o-ot2.inp OK ( 0.13 sec)
ch2o-ot3.inp OK ( 0.16 sec)
ch2o-ot4.inp OK ( 0.15 sec)
ch2o-ot6.inp OK ( 0.13 sec)
h2o-5.inp OK ( 3.19 sec)
test-lsd.inp OK ( 0.57 sec)
fa_atprop.inp OK ( 0.25 sec)
fa2_atprop.inp OK ( 0.10 sec)
h2o_atprop.inp OK ( 9.67 sec)
h2o_md.inp OK ( 5.50 sec)
h2o_emd.inp OK ( 1.98 sec)
h2o_rtp.inp OK ( 0.72 sec)
c2h2_emd_mix.inp OK ( 2.71 sec)
h2o_hb_corr_1.inp OK ( 1.25 sec)
h2o_hb_corr_2.inp OK ( 1.25 sec)
h2o_disp1.inp OK ( 1.25 sec)
h2o_disp2.inp OK ( 1.68 sec)
h2o_disp3.inp OK ( 7.51 sec)
h2o-6.inp OK ( 7.93 sec)
h2o-7.inp OK ( 11.49 sec)
h2o-atprop1.inp OK ( 9.88 sec)
h2o-atprop2.inp OK ( 9.99 sec)
h2o-atprop3.inp OK ( 6.17 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/DFTB/regtest-scc (15 of 168) done in 109.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-libxc (16 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-libxc
H2O-hybrid-b3lyp_libxc_uks.inp RUNTIME FAIL
H2O_pbe_libxc_tddfpt-s.inp OK ( 3.67 sec)
H2O_lda_libxc_tddfpt-s.inp OK ( 3.14 sec)
H2O_pbe_libxc_tddfpt-t_uks.inp OK ( 7.92 sec)
H2O-hybrid-b3lyp_libxc.inp RUNTIME FAIL
H2O_lda_libxc_tddfpt-t_uks.inp OK ( 6.41 sec)
H2O-tpssx_libxc.inp OK ( 3.95 sec)
diamond_br89_libxc_uks.inp OK ( 48.55 sec)
diamond_br89_libxc.inp OK ( 24.73 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-libxc (16 of 168) done in 104.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-tddfpt (17 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-tddfpt
H2O_tddfpt-s-1.inp OK ( 3.46 sec)
H2O_tddfpt-t-1.inp OK ( 4.43 sec)
NO_tddfpt-s-1.inp OK ( 11.80 sec)
NO_tddfpt-t-1.inp OK ( 11.73 sec)
H2O_tddfpt-s-2.inp OK ( 3.10 sec)
H2O_tddfpt-t-2.inp OK ( 3.87 sec)
NO_tddfpt-t-2.inp OK ( 11.47 sec)
H2O_tddfpt-s-3.inp OK ( 2.77 sec)
H2O_tddfpt-t-3.inp OK ( 3.90 sec)
NO_tddfpt-s-3.inp OK ( 8.70 sec)
NO_tddfpt-t-3.inp OK ( 11.50 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-tddfpt (17 of 168) done in 80.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-8 (18 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-8
bug_ai_moments.inp OK ( 0.70 sec)
si8_broy_stm.inp OK ( 6.16 sec)
si8_broy_wc.inp OK ( 3.79 sec)
si8_broy_wc_crazy.inp OK ( 3.91 sec)
si8_broy_wc_crazy_ene.inp OK ( 3.89 sec)
si8_broy_dav_t300.inp OK ( 5.91 sec)
si8_broy_dav_t300_r.inp OK ( 8.76 sec)
si8_broy_dav_t5000_r.inp OK ( 5.90 sec)
si8_broy_dav_t300_lsd.inp OK ( 11.11 sec)
si8_broy_std_md.inp OK ( 15.08 sec)
si8_broy_dav_md.inp OK ( 15.17 sec)
si8_broy_davsparse_md.inp OK ( 14.27 sec)
si8_broy_ch.inp OK ( 11.57 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-8 (18 of 168) done in 110.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/QS/regtest-1 (19 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/QS/regtest-1
Ar-qmmm.inp OK ( 0.38 sec)
H2O-qmmm-gauss-1.inp OK ( 6.21 sec)
H2O-qmmm-gauss-2.inp OK ( 0.84 sec)
H2O-qmmm-gauss-3.inp OK ( 1.23 sec)
H2O-qmmm-gauss-4.inp OK ( 2.50 sec)
H2O-qmmm-gauss-5.inp OK ( 0.85 sec)
H2O-qmmm-gauss-6.inp OK ( 0.83 sec)
H2O-qmmm-gauss-7.inp OK ( 0.84 sec)
H2O-qmmm-gauss-8.inp OK ( 0.83 sec)
H2O-qmmm-gauss-9.inp OK ( 0.69 sec)
H2O-qmmm-gauss-10.inp OK ( 0.61 sec)
H2O-qmmm-gauss-11.inp OK ( 1.38 sec)
H2O-qmmm-gauss-12.inp OK ( 0.84 sec)
H2O-qmmm-gauss-13.inp OK ( 2.00 sec)
H2O-qmmm-none-1.inp OK ( 1.88 sec)
H2O-qmmm-gauss-14.inp OK ( 4.10 sec)
H2O-qmmm-gauss-15.inp OK ( 0.91 sec)
H2O-qmmm-gauss-16.inp OK ( 1.79 sec)
H2O-qmmm-gauss-17.inp OK ( 1.77 sec)
H2O-qmmm-gauss-18.inp OK ( 2.92 sec)
H2O-qmmm-gauss-19.inp OK ( 2.98 sec)
H2O-qmmm-none-force-mixing-1.inp OK ( 25.02 sec)
H2O-qmmm-gauss-force-mixing-1.inp OK ( 37.64 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/QS/regtest-1 (19 of 168) done in 104.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-xc (20 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-xc
1He_PBE.inp OK ( 0.01 sec)
1He_PBEsol.inp OK ( 0.01 sec)
1He_PBE0.inp OK ( 0.01 sec)
1He_PBEsol0.inp OK ( 0.01 sec)
3He_PBE.inp OK ( 0.01 sec)
3He_PBEsol.inp OK ( 0.03 sec)
3He_PBE0.inp OK ( 0.01 sec)
3He_PBEsol0.inp OK ( 0.01 sec)
1Ne_PBE.inp OK ( 0.02 sec)
1Ne_PBEsol.inp OK ( 0.02 sec)
1Ne_PBE0.inp OK ( 0.02 sec)
1Ne_PBEsol0.inp OK ( 0.02 sec)
1H2_PBE.inp OK ( 19.22 sec)
3H2_PBE.inp OK ( 31.87 sec)
1H2_PBEsol.inp OK ( 20.24 sec)
3H2_PBEsol.inp OK ( 33.78 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-xc (20 of 168) done in 109.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-6-2 (21 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-6-2
si8_noort_broy_wc_jacobi_all.inp OK ( 25.63 sec)
si8_noort_broy_wc_jacobi_ene2.inp OK ( 25.66 sec)
si8_noort_broy_wc_jacobi_ene1.inp OK ( 25.89 sec)
si8_noort_broy_wc_direct_ene.inp OK ( 25.71 sec)
si8_lsd_broy_stm.inp OK ( 10.19 sec)
si8_lsd_broy_wc_ene.inp OK ( 6.94 sec)
si8_lsd_broy_wc.inp OK ( 7.04 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-6-2 (21 of 168) done in 130.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-12 (22 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-12
water_3_dist_2.inp OK ( 1.38 sec)
water_3_dist_3.inp OK ( 2.12 sec)
water32_hbonds_3.inp OK ( 0.07 sec)
water32_hbonds_4.inp OK ( 0.08 sec)
water_massive.inp OK ( 0.87 sec)
water_3_dist_startC.inp OK ( 2.37 sec)
acn-3.inp OK ( 0.92 sec)
H2O-fixd-rest.inp OK ( 0.17 sec)
H2O-fixd-rest-2.inp OK ( 0.14 sec)
H2O-restraint_1.inp OK ( 0.20 sec)
H2O-restraint_2.inp OK ( 0.13 sec)
ethene_colv3.inp OK ( 0.58 sec)
nh3_4x6_fixd.inp OK ( 0.35 sec)
water_3_g3x3_fxd.inp OK ( 1.39 sec)
test_pair.inp OK ( 0.05 sec)
test_ub1.inp OK ( 0.01 sec)
test_ub2.inp OK ( 0.01 sec)
mfi.inp OK ( 1.38 sec)
water_3_dist_inter.inp OK ( 1.53 sec)
water_3_dist_inter2.inp OK ( 2.28 sec)
water_3_dist_mix.inp OK ( 1.60 sec)
H2O-constr_1_ext.inp OK ( 0.13 sec)
H2O-restraint_1_ext.inp OK ( 0.13 sec)
nh3_4x6_ext.inp OK ( 0.35 sec)
nh3_r4x6_ext.inp OK ( 0.34 sec)
water_3_g3x3_ext.inp OK ( 1.40 sec)
water_3_rg3x3_ext.inp OK ( 2.33 sec)
H2OFe-5_75-3.inp OK ( 1.67 sec)
H2OFe-5_75-4.inp OK ( 1.68 sec)
H2OFe-5_75-5.inp OK ( 1.63 sec)
H2OFe-5_75-6.inp OK ( 1.63 sec)
H2OFe-5_75-7.inp OK ( 1.61 sec)
water_3_dist_2_restr.inp OK ( 2.27 sec)
interface.inp OK ( 0.09 sec)
interface-2.inp OK ( 0.09 sec)
mfi_geo.inp OK ( 1.09 sec)
mfi_geo2.inp OK ( 1.97 sec)
mfi_geo3.inp OK ( 1.32 sec)
nh3_fixd_x.inp OK ( 0.68 sec)
nh3_fixd_xy.inp OK ( 0.68 sec)
nh3_fixd_y.inp OK ( 0.68 sec)
nh3_fixd_z.inp OK ( 0.69 sec)
argon_opt_cell.inp OK ( 12.63 sec)
argon_opt_cell_ks.inp OK ( 9.60 sec)
argon_opt_cell_md.inp OK ( 1.64 sec)
Si_tersoff.inp OK ( 3.67 sec)
nptf_ortho.inp OK ( 0.50 sec)
nptf_ortho_screen.inp OK ( 0.51 sec)
bonded-1.inp OK ( 0.16 sec)
bonded-2.inp OK ( 0.16 sec)
bonded-3.inp OK ( 0.16 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-12 (22 of 168) done in 80.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/SE/regtest-force-mixing (23 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/SE/regtest-force-mixing
Lysozyme_small_NVT.inp OK ( 104.22 sec)
tyrosine_NVT.inp OK ( 22.43 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/SE/regtest-force-mixing (23 of 168) done in 128.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-5 (24 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-5
si8_pmix.inp OK ( 5.76 sec)
si8_kerker.inp OK ( 5.78 sec)
si8_pulay.inp OK ( 5.77 sec)
si8_broy.inp OK ( 5.77 sec)
si8_pulay_md.inp OK ( 22.57 sec)
si8_pulay_skip.inp OK ( 10.50 sec)
si8_pulay_reduce.inp OK ( 5.79 sec)
si8_pulay_restore.inp OK ( 5.79 sec)
si8_pulay_inverse.inp OK ( 5.79 sec)
si8_pulay_inv_dbcsr.inp OK ( 5.80 sec)
si8_pulay_off.inp OK ( 5.79 sec)
si8_pmix_nosmear_mocubes.inp OK ( 5.83 sec)
si8_pulay_mocubes.inp OK ( 5.82 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-5 (24 of 168) done in 100.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-almo-2 (25 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-almo-2
almo-fullx.inp OK ( 7.18 sec)
almo-no-deloc.inp OK ( 6.22 sec)
FH-chain.inp OK ( 5.94 sec)
ion-pair.inp OK ( 62.78 sec)
LiF.inp OK ( 18.34 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-almo-2 (25 of 168) done in 103.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-plus_u (26 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-plus_u
H2O-rks-diag.inp OK ( 3.17 sec)
H2O-rks-otcg.inp OK ( 3.85 sec)
H2O-uks-diag.inp OK ( 2.69 sec)
H2O-uks-otcg.inp OK ( 4.28 sec)
H2O-rks-diag-mulliken.inp OK ( 3.23 sec)
H2O-rks-otcg-mulliken.inp OK ( 4.43 sec)
H2O-uks-diag-mulliken.inp OK ( 2.92 sec)
H2O-uks-otcg-mulliken.inp OK ( 3.79 sec)
H2O-rks-diag-lowdin.inp OK ( 1.29 sec)
H2O-rks-otcg-lowdin.inp OK ( 0.25 sec)
H2O-uks-diag-lowdin.inp OK ( 1.59 sec)
H2O-uks-otcg-lowdin.inp OK ( 1.75 sec)
H2O-rks-u_ramping.inp OK ( 9.65 sec)
H2O-uks-u_ramping.inp OK ( 15.13 sec)
H2O-rks-u_ramping_reset.inp OK ( 12.75 sec)
H2O-uks-u_ramping_reset.inp OK ( 20.10 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-plus_u (26 of 168) done in 95.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-5 (27 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-5
JAC.inp OK ( 19.80 sec)
JAC_us.inp OK ( 19.79 sec)
wat_freq.inp OK ( 0.15 sec)
wat_freq_norot.inp OK ( 0.14 sec)
wat_freq_freeze.inp OK ( 0.10 sec)
wat_mode_sel.inp OK ( 0.09 sec)
wat_mode_sel_range.inp OK ( 0.10 sec)
ethene-vib-mode-sel-int.inp OK ( 0.35 sec)
N3dye_geoopt.inp OK ( 16.42 sec)
N3dye_vib_bfgs.inp OK ( 3.90 sec)
N3dye_vib_bfgs2.inp OK ( 1.31 sec)
N3dye_vib_inv_atoms.inp OK ( 1.55 sec)
N3dye_vib_restart_vec3.inp OK ( 0.29 sec)
N3dye_vib_restart_vec2.inp OK ( 0.29 sec)
N3dye_vib_restart_vec.inp OK ( 0.29 sec)
N3dye_vib_restart_vec4.inp OK ( 0.30 sec)
JAC_gen.inp OK ( 20.59 sec)
arginine.inp OK ( 0.24 sec)
arginine0.inp OK ( 0.19 sec)
arginine_crossC.inp OK ( 0.19 sec)
water_reord.inp OK ( 1.38 sec)
phenobenz.inp OK ( 0.28 sec)
liquid.inp OK ( 1.65 sec)
wat125.inp OK ( 0.55 sec)
argon_GENPOT.inp OK ( 1.78 sec)
H2O-1-GENPOT.inp OK ( 0.06 sec)
H2O-1-GENPOT-2.inp OK ( 0.06 sec)
argon_GENPOT_fcc-ql.inp OK ( 0.88 sec)
H2OFe-5_75.inp OK ( 1.41 sec)
acn-2.inp OK ( 0.91 sec)
H2OFe-5_75-2.inp OK ( 0.65 sec)
I3.inp OK ( 0.18 sec)
water_tip4p.inp OK ( 0.91 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-5 (27 of 168) done in 103.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ot-1 (28 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ot-1
H2O.inp OK ( 1.31 sec)
H2O-OT-1.inp OK ( 1.81 sec)
H2O-OT-2.inp OK ( 1.59 sec)
H2O-OT-3.inp OK ( 5.10 sec)
H2O-OT-4.inp OK ( 0.88 sec)
H2O-OT-5.inp OK ( 0.48 sec)
H2-1.inp OK ( 3.07 sec)
H2-2.inp OK ( 2.33 sec)
H2-3.inp OK ( 3.00 sec)
Ar-14.inp OK ( 0.29 sec)
Ar-15.inp OK ( 0.42 sec)
Ar-16.inp OK ( 0.28 sec)
Ar-17.inp OK ( 0.33 sec)
Ar-18.inp OK ( 0.29 sec)
Ar-19.inp OK ( 0.38 sec)
Ar-20.inp OK ( 0.28 sec)
Ar-21.inp OK ( 0.35 sec)
H2O-7.inp OK ( 0.47 sec)
H2O-8.inp OK ( 1.54 sec)
H2O-9.inp OK ( 0.93 sec)
H2O-10.inp OK ( 1.05 sec)
H2O-OT-ASPC-1.inp OK ( 2.82 sec)
H2O-OT-ASPC-2.inp OK ( 2.42 sec)
H2O-OT-ASPC-3.inp OK ( 3.48 sec)
H2O-OT-ASPC-4.inp OK ( 3.30 sec)
H2O-OT-ASPC-5.inp OK ( 1.64 sec)
H2O-OT-ASPC-6.inp OK ( 1.58 sec)
H2O-bs_input.inp OK ( 1.68 sec)
H2O-VIB-MS-INT-1.inp OK ( 1.42 sec)
H2O-VIB-MS-INT-2.inp OK ( 1.41 sec)
vib-mixed.inp OK ( 4.28 sec)
dip-mixed.inp OK ( 1.14 sec)
vib-int-mixed.inp OK ( 4.35 sec)
H2O-broyden-1.inp OK ( 2.94 sec)
H2O-broyden-2.inp OK ( 2.98 sec)
H2O-inverse_up.inp OK ( 2.46 sec)
H2O-magnetic.inp OK ( 1.11 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ot-1 (28 of 168) done in 73.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-kg (29 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-kg
H2_MD.inp OK ( 13.88 sec)
H2_MD-2.inp OK ( 10.95 sec)
H2_MD-3.inp OK ( 9.62 sec)
H2-libxc.inp OK ( 0.81 sec)
H2-libxc-ot.inp OK ( 3.07 sec)
H2-libxc-diag.inp OK ( 1.73 sec)
geo-phase-1.inp OK ( 18.71 sec)
geo-phase-2.inp OK ( 0.12 sec)
H2_KG-1.inp OK ( 0.97 sec)
H2_KG-2.inp OK ( 4.22 sec)
H2_H2O-xcLC.inp OK ( 4.03 sec)
H2_H2O-xcLLP.inp OK ( 3.97 sec)
H2_H2O-xcPW86.inp OK ( 3.95 sec)
H2_H2O-xcPW91.inp OK ( 4.01 sec)
H2_H2O-xcT92.inp OK ( 3.94 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-kg (29 of 168) done in 88.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ri-rpa (30 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ri-rpa
RI_RPA_H2O.inp RUNTIME FAIL
RI_RPA_CH3.inp RUNTIME FAIL
RI_RPA_H2O_SYRK.inp RUNTIME FAIL
RI_RPA_minimax_H_atom.inp OK ( 4.74 sec)
RI_RPA_H2O_minimax.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ri-rpa (30 of 168) done in 105.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gapw-4 (31 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gapw-4
CO.inp OK ( 0.69 sec)
CO_xastpxfh.inp OK ( 1.79 sec)
CO_xastpxfh_locall.inp OK ( 2.58 sec)
CO_xastpxfh_150Ry.inp OK ( 2.50 sec)
H2O_gpw.inp OK ( 3.69 sec)
Ne-BP.inp OK ( 2.54 sec)
H2O_gpw_full_gapw.inp OK ( 3.69 sec)
H2O_Onopaw.inp OK ( 3.68 sec)
H2O_allnopaw.inp OK ( 20.69 sec)
H2O_Hnopaw_pp.inp OK ( 0.45 sec)
H_hf_gapw_forcepaw.inp OK ( 1.42 sec)
H_hf_gapw_nopaw.inp OK ( 1.50 sec)
H_hf_gapw_nopaw_full.inp OK ( 1.50 sec)
H2O_Onopaw_gop.inp OK ( 3.20 sec)
Fe.inp OK ( 0.76 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gapw-4 (31 of 168) done in 54.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nonortho (32 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nonortho
graphite.inp OK ( 1.74 sec)
graphite2.inp OK ( 1.92 sec)
graphite3.inp OK ( 1.73 sec)
graphite-stm.inp OK ( 16.27 sec)
graphite-lumo.inp OK ( 4.34 sec)
graph_b111.inp OK ( 27.26 sec)
graph_b111_gapw.inp OK ( 36.17 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nonortho (32 of 168) done in 92.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-opt (33 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-opt
geo_opt_bfgs.inp OK ( 0.45 sec)
geo_opt_cg_2pnt.inp OK ( 0.45 sec)
geo_opt_cg_fit.inp OK ( 0.96 sec)
geo_opt_cg_gold.inp OK ( 0.88 sec)
geo_opt_lbfgs.inp OK ( 0.28 sec)
cell_opt_direct_bfgs.inp OK ( 0.76 sec)
cell_opt_direct_cg_2pnt.inp OK ( 0.94 sec)
cell_opt_direct_cg_gold.inp OK ( 2.56 sec)
cell_opt_direct_lbfgs.inp OK ( 0.46 sec)
cell_opt_bfgs_geo_opt_bfgs.inp OK ( 2.79 sec)
cell_opt_bfgs_geo_opt_lbfgs.inp OK ( 1.76 sec)
cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp OK ( 4.06 sec)
cell_opt_cg_2pnt_geo_opt_lbfgs.inp OK ( 3.46 sec)
cell_opt_lbfgs_geo_opt_lbfgs.inp OK ( 1.51 sec)
cs_geo_opt_bfgs.inp OK ( 0.50 sec)
cs_geo_opt_cg_2pnt.inp OK ( 0.54 sec)
cs_geo_opt_cg_fit.inp OK ( 1.48 sec)
cs_geo_opt_cg_gold.inp OK ( 1.38 sec)
cs_geo_opt_lbfgs.inp OK ( 0.24 sec)
cs_cell_opt_direct_bfgs.inp OK ( 0.73 sec)
cs_cell_opt_direct_cg_2pnt.inp OK ( 0.77 sec)
cs_cell_opt_direct_cg_gold.inp OK ( 2.45 sec)
cs_cell_opt_direct_lbfgs.inp OK ( 0.35 sec)
cs_cell_opt_bfgs_geo_opt_bfgs.inp OK ( 1.40 sec)
cs_cell_opt_bfgs_geo_opt_lbfgs.inp OK ( 1.12 sec)
cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp OK ( 2.25 sec)
cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp OK ( 1.67 sec)
cs_cell_opt_lbfgs_geo_opt_lbfgs.inp OK ( 1.09 sec)
mc_cs_geo_opt_lbfgs.inp OK ( 0.62 sec)
cell_sym_cubic.inp OK ( 2.57 sec)
cell_sym_hexagonal.inp OK ( 3.04 sec)
cell_sym_monoclinic.inp OK ( 3.00 sec)
cell_sym_none.inp OK ( 2.97 sec)
cell_sym_orthorhombic.inp OK ( 2.72 sec)
cell_sym_rhombohedral.inp OK ( 2.22 sec)
cell_sym_tetragonal_ab.inp OK ( 2.49 sec)
cell_sym_tetragonal_ac.inp OK ( 2.47 sec)
cell_sym_tetragonal_bc.inp OK ( 2.28 sec)
cell_sym_tetragonal.inp OK ( 2.49 sec)
cell_sym_triclinic.inp OK ( 3.01 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-opt (33 of 168) done in 75.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/SE/regtest (34 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/SE/regtest
water_3.inp OK ( 0.43 sec)
mol.inp OK ( 22.67 sec)
h2_dbg_0.inp OK ( 0.20 sec)
h2_dbg_1.inp OK ( 0.20 sec)
h2_dbg_-2_2.inp OK ( 0.03 sec)
h2_dbg_-2.inp OK ( 0.04 sec)
water_3_fdbg.inp OK ( 1.03 sec)
water_3_fdbg_inv.inp OK ( 1.09 sec)
water_3_full.inp OK ( 0.77 sec)
water_3_full_num.inp OK ( 0.74 sec)
water_3_NOwalls.inp OK ( 3.11 sec)
water_3_walls.inp OK ( 3.07 sec)
water_3_walls_q.inp OK ( 3.14 sec)
zwitt.inp OK ( 3.07 sec)
mol_CSVR_gen1.inp OK ( 8.35 sec)
mol_CSVR_gen2.inp OK ( 8.44 sec)
mol_CSVR_gen3.inp OK ( 8.30 sec)
mol_sph_cut.inp OK ( 9.99 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/SE/regtest (34 of 168) done in 79.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hfx-wfn-fitting (35 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hfx-wfn-fitting
CH3-HSE06.inp RUNTIME FAIL
CH3-PBE0.inp RUNTIME FAIL
CH3-PBE0_TC.inp RUNTIME FAIL
CH4-HSE06.inp RUNTIME FAIL
CH4-PBE0.inp RUNTIME FAIL
CH4-PBE0_TC.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hfx-wfn-fitting (35 of 168) done in 17.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nmr-uks-1 (36 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nmr-uks-1
O2-UKS-NMR-1.inp OK ( 4.80 sec)
O2-UKS-NMR-2.inp OK ( 5.08 sec)
O2-UKS-NMR-3.inp OK ( 4.80 sec)
O2-UKS-NMR-4.inp OK ( 2.40 sec)
O2-UKS-NMR-5.inp OK ( 5.09 sec)
O2-UKS-NMR-6.inp OK ( 5.05 sec)
O2-UKS-NMR-7.inp OK ( 5.08 sec)
O2-UKS-NMR-8.inp OK ( 5.06 sec)
O2-UKS-NMR-9.inp OK ( 4.83 sec)
O2-UKS-NMR-10.inp OK ( 5.04 sec)
O2-UKS-NMR-11.inp OK ( 5.08 sec)
O2-UKS-NMR-12.inp OK ( 5.05 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nmr-uks-1 (36 of 168) done in 60.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SE/regtest (37 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SE/regtest
H2O-MNDO.inp OK ( 0.08 sec)
c2h4.inp OK ( 0.05 sec)
ch2o.inp OK ( 0.09 sec)
ch4.inp OK ( 0.04 sec)
ch4-restart.inp OK ( 0.03 sec)
h2o.inp OK ( 0.20 sec)
h2o_lsd.inp OK ( 0.28 sec)
h2op.inp OK ( 0.07 sec)
hcn.inp OK ( 0.05 sec)
hf.inp OK ( 0.22 sec)
nh4.inp OK ( 0.11 sec)
st.inp OK ( 0.94 sec)
ch4-ot.inp OK ( 0.21 sec)
h2o_lsd-ot.inp OK ( 4.01 sec)
O-ROKS.inp OK ( 0.02 sec)
O2-ROKS.inp OK ( 0.27 sec)
NO2-ROKS.inp OK ( 0.26 sec)
c2h4_rm1.inp OK ( 0.07 sec)
h2op_2.inp OK ( 0.64 sec)
h2po4.inp OK ( 3.51 sec)
geom.inp OK ( 6.50 sec)
b2h6_pm6.inp OK ( 0.24 sec)
ch2o_pm6.inp OK ( 0.18 sec)
hcn_pm6.inp OK ( 0.19 sec)
H2O-MNDOD.inp OK ( 0.24 sec)
hcl.inp OK ( 0.05 sec)
brcl.inp OK ( 0.07 sec)
sih_x.inp OK ( 0.05 sec)
sih_y.inp OK ( 0.05 sec)
tio.inp OK ( 0.07 sec)
H2O-MNDO-si.inp OK ( 0.04 sec)
H2O-MNDO-si-nc.inp OK ( 0.04 sec)
h2o_gks.inp OK ( 0.04 sec)
h2o_gks_p.inp OK ( 0.89 sec)
h2o_gks_e.inp OK ( 0.85 sec)
ice-scp-ewald.inp OK ( 3.35 sec)
ice-scp-ewald_gks.inp OK ( 2.41 sec)
ice-ewald-mol.inp OK ( 0.60 sec)
ice-ewald-nomol.inp OK ( 0.61 sec)
ice-ewald-r_cut.inp OK ( 0.57 sec)
dimer_atprop.inp OK ( 0.84 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SE/regtest (37 of 168) done in 37.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nmr-6 (38 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nmr-6
ch4-gapw-1.inp OK ( 2.16 sec)
ch4-gapw-2.inp OK ( 1.33 sec)
ch4-gapw-3.inp OK ( 2.15 sec)
ch4-gapw-4.inp OK ( 2.04 sec)
ch4-gapw-5.inp OK ( 1.74 sec)
no-gapw-1.inp OK ( 3.85 sec)
no-gapw-2.inp OK ( 2.06 sec)
no-gapw-3.inp OK ( 2.42 sec)
no-gapw-4.inp OK ( 3.57 sec)
no-gapw-5.inp OK ( 1.50 sec)
ch4-gapw-1-distributed.inp OK ( 2.13 sec)
ch4-gapw-1-replicated.inp OK ( 2.17 sec)
no-gapw-1-distributed.inp OK ( 3.96 sec)
no-gapw-1-replicated.inp OK ( 3.97 sec)
w2_qmmm-1.inp OK ( 1.93 sec)
w2_qmmm-2.inp OK ( 1.72 sec)
w2_qmmm-3.inp OK ( 1.36 sec)
ch4-gapw-gpw-1.inp OK ( 1.02 sec)
no-gapw-gpw-1.inp OK ( 1.08 sec)
h2-gapw-1.inp OK ( 0.47 sec)
ch3m-gapw-1.inp OK ( 3.42 sec)
ch3p-gapw-1.inp OK ( 3.45 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nmr-6 (38 of 168) done in 54.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SE/regtest-3-2 (39 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SE/regtest-3-2
H2_check.inp OK ( 0.01 sec)
O2.inp OK ( 2.00 sec)
H2O-3.inp OK ( 7.84 sec)
N3-rp_colvar.inp OK ( 16.47 sec)
Periclase.inp OK ( 2.75 sec)
H2O-MNDO-KDSOd.inp OK ( 2.01 sec)
LM-KSDO.inp OK ( 7.84 sec)
LM-KSDO-D.inp OK ( 12.26 sec)
SiO2.inp OK ( 16.48 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SE/regtest-3-2 (39 of 168) done in 70.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ri-mp2 (40 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ri-mp2
RI_MP2_H2O.inp RUNTIME FAIL
RI_MP2_CH3.inp RUNTIME FAIL
opt_basis_O_ext_init.inp RUNTIME FAIL
opt_basis_O_auto_gen.inp RUNTIME FAIL
opt_basis_O_num_func.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ri-mp2 (40 of 168) done in 7.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nmr-4 (41 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nmr-4
he-gapw-1.inp OK ( 0.97 sec)
h2o-gapw-1.inp OK ( 2.29 sec)
ch4-gapw-1.inp OK ( 2.13 sec)
o2-gapw-uks-1.inp OK ( 5.58 sec)
he-gapw-no-soft-1.inp OK ( 0.87 sec)
c2h2_list-1.inp OK ( 3.28 sec)
no_list-1.inp OK ( 3.90 sec)
h2o-no2-selected-states-1.inp OK ( 4.15 sec)
h2o-no2-selected-states-2.inp OK ( 5.78 sec)
w2_3-selected-states-1.inp OK ( 2.88 sec)
w2_3-selected-states-2.inp OK ( 1.82 sec)
ch4-gapw-restart-1.inp OK ( 2.15 sec)
o2-gapw-uks-restart-1.inp OK ( 5.56 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nmr-4 (41 of 168) done in 44.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SE/regtest-3-4 (42 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SE/regtest-3-4
SiO2_lr_quad.inp OK ( 10.53 sec)
Al2O3.inp OK ( 6.89 sec)
gly_noangvel.inp OK ( 3.12 sec)
Co_complex.inp OK ( 2.56 sec)
N3_rp_md.inp OK ( 19.01 sec)
N3_dp_md.inp OK ( 19.08 sec)
N3_rp_dp_md.inp OK ( 19.11 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SE/regtest-3-4 (42 of 168) done in 82.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-admm-4 (43 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-admm-4
H2+-BLOCKED-PURIFY-BLOCKED.inp OK ( 6.23 sec)
2H2O-BLOCKED-PURIFY-OFF.inp RUNTIME FAIL
2H2O-BLOCKED-PURIFY-FULL.inp RUNTIME FAIL
2H2O-BLOCKED-PURIFY-BLOCKED.inp RUNTIME FAIL
MD-1.inp RUNTIME FAIL
MD-2_OT.inp RUNTIME FAIL
MD-2_no_OT.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-admm-4 (43 of 168) done in 15.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-1-4 (44 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-1-4
multipole_dip_qu.dbg_f.inp OK ( 0.87 sec)
multipole_dip_qu.dbg_f_real.inp OK ( 9.15 sec)
multipole_dip_qu.dbg_f_rec.inp OK ( 1.89 sec)
multipole_dipole.dbg_f.inp OK ( 1.51 sec)
multipole_dipole.dbg_f_real.inp OK ( 0.58 sec)
multipole_dipole.dbg_f_rec.inp OK ( 2.77 sec)
multipole_quadrupole.dbg_f.inp OK ( 1.69 sec)
multipole_quadrupole.dbg_f_real.inp OK ( 8.84 sec)
multipole_quadrupole.dbg_f_rec.inp OK ( 3.10 sec)
deca_ala_avg2.inp OK ( 0.51 sec)
deca_ala_noavg.inp OK ( 0.28 sec)
multipole_ch_dip.dbg_st.inp OK ( 1.90 sec)
multipole_ch_dip_qu.dbg_st.inp OK ( 1.06 sec)
multipole_ch_qu.dbg_st.inp OK ( 0.98 sec)
multipole_charge.dbg_st.inp OK ( 0.29 sec)
multipole_dip_qu.dbg_st.inp OK ( 1.05 sec)
multipole_dipole.dbg_st.inp OK ( 1.95 sec)
multipole_quadrupole.dbg_st.inp OK ( 2.09 sec)
water_charge_no_array.inp OK ( 1.32 sec)
water_charge_array.inp OK ( 1.25 sec)
water_charge_no_array_ewald.inp OK ( 0.88 sec)
water_charge_array_ewald.inp OK ( 0.95 sec)
water_charge_no_array_pme.inp OK ( 1.42 sec)
water_charge_array_pme.inp OK ( 1.39 sec)
argon_atprop.inp OK ( 2.00 sec)
water_atprop_spme.inp OK ( 1.90 sec)
water_atprop_pme.inp OK ( 4.63 sec)
water_atprop_ewald.inp OK ( 1.04 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-1-4 (44 of 168) done in 63.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-7-2 (45 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-7-2
UO2-2x2x2-coord-scaled-2.inp OK ( 0.17 sec)
UO2-2x2x2-coord-scaled-3.inp OK ( 0.18 sec)
UO2-2x2x2-binary_restart-1.inp OK ( 0.32 sec)
UO2-2x2x2-binary_restart-2.inp OK ( 0.32 sec)
UO2-2x2x2-binary_restart-3.inp OK ( 0.39 sec)
UO2-2x2x2-binary_restart-4.inp OK ( 0.38 sec)
UO2-2x2x2-binary_restart-cs-1.inp OK ( 0.61 sec)
UO2-2x2x2-binary_restart-cs-2.inp OK ( 0.59 sec)
UO2-2x2x2-binary_restart-cs-3.inp OK ( 0.66 sec)
UO2-2x2x2-binary_restart-cs-4.inp OK ( 0.66 sec)
UO2-2x2x2-binary_restart-scaled-1.inp OK ( 0.33 sec)
UO2-2x2x2-binary_restart-scaled-2.inp OK ( 0.32 sec)
UO2-2x2x2-binary_restart-scaled-3.inp OK ( 0.38 sec)
UO2-2x2x2-binary_restart-scaled-4.inp OK ( 0.38 sec)
UO2-2x2x2-binary_restart-cs-scaled-1.inp OK ( 0.59 sec)
UO2-2x2x2-binary_restart-cs-scaled-2.inp OK ( 0.58 sec)
UO2-2x2x2-binary_restart-cs-scaled-3.inp OK ( 0.65 sec)
UO2-2x2x2-binary_restart-cs-scaled-4.inp OK ( 0.65 sec)
UO2-switch2binary_restart-1.inp OK ( 0.49 sec)
UO2-switch2binary_restart-2.inp OK ( 0.44 sec)
UO2-switch2binary_restart-3.inp OK ( 0.44 sec)
UO2-2x2x2-binary_restart-cs-5.inp OK ( 0.73 sec)
UO2-2x2x2-binary_restart-cs-6.inp OK ( 0.57 sec)
UO2-2x2x2-binary_restart-cs-7.inp OK ( 1.00 sec)
UO2-2x2x2-binary_restart-cs-8.inp OK ( 1.12 sec)
UO2-2x2x2-non-harm-cs.inp OK ( 1.24 sec)
UO2-2x2x2-genpot_units.inp OK ( 0.49 sec)
UO2-2x2x2-binary_restart-npt-nve-1.inp OK ( 0.33 sec)
UO2-2x2x2-binary_restart-npt-nve-2.inp OK ( 0.54 sec)
UO2-2x2x2-binary_restart-npt-nve-cs-1.inp OK ( 0.60 sec)
UO2-2x2x2-binary_restart-npt-nve-cs-2.inp OK ( 0.90 sec)
UO2-2x2x2-binary_restart-nve-npt-1.inp OK ( 0.32 sec)
UO2-2x2x2-binary_restart-nve-npt-2.inp OK ( 0.64 sec)
UO2-2x2x2-binary_restart-nve-npt-cs-1.inp OK ( 0.60 sec)
UO2-2x2x2-binary_restart-nve-npt-cs-2.inp OK ( 0.97 sec)
UO2-2x2x2-cascade-1.inp OK ( 3.04 sec)
UO2-2x2x2-nocs2cs-nve-1.inp OK ( 0.34 sec)
UO2-2x2x2-nocs2cs-nve-2.inp OK ( 0.58 sec)
UO2-2x2x2-nocs2cs-nve-3.inp OK ( 0.32 sec)
UO2-2x2x2-nocs2cs-nvt-1.inp OK ( 0.38 sec)
UO2-2x2x2-nocs2cs-nvt-2.inp OK ( 0.57 sec)
UO2-2x2x2-nocs2cs-nvt-3.inp OK ( 0.31 sec)
UO2-2x2x2-nocs2cs-npt-1.inp OK ( 0.36 sec)
UO2-2x2x2-nocs2cs-npt-2.inp OK ( 0.59 sec)
UO2-2x2x2-nocs2cs-npt-3.inp OK ( 0.32 sec)
UO2-2x2x2-nocs2cs-nvt2nve-1.inp OK ( 0.39 sec)
UO2-2x2x2-nocs2cs-nvt2nve-2.inp OK ( 0.58 sec)
UO2-2x2x2-nocs2cs-nvt2nve-3.inp OK ( 0.32 sec)
UO2-2x2x2-geo_opt-bfgs.inp OK ( 0.48 sec)
UO2-2x2x2-geo_opt-cg.inp OK ( 0.26 sec)
UO2-2x2x2-geo_opt-lbfgs.inp OK ( 0.25 sec)
UO2-2x2x2-cs-geo_opt-bfgs.inp OK ( 1.10 sec)
UO2-2x2x2-cs-geo_opt-cg.inp OK ( 0.24 sec)
UO2-2x2x2-cs-geo_opt-lbfgs.inp OK ( 0.28 sec)
UO2-4x4x4-fixd.inp OK ( 0.79 sec)
UO2-4x4x4-cs-fixd.inp OK ( 1.47 sec)
UO2-4x4x4-cs-fixd-restart.inp OK ( 1.49 sec)
UO2-4x4x4-cs-fixd-nvt.inp OK ( 1.90 sec)
UO2-4x4x4-cs-fixd-npt.inp OK ( 2.03 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-7-2 (45 of 168) done in 51.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/ATOM/regtest-1 (46 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/ATOM/regtest-1
Ac.inp OK ( 0.03 sec)
Ag.inp OK ( 0.26 sec)
Al.inp OK ( 0.16 sec)
Am.inp OK ( 0.28 sec)
Ar.inp OK ( 0.15 sec)
As.inp OK ( 0.23 sec)
At.inp OK ( 0.04 sec)
Au.inp OK ( 0.11 sec)
Ba.inp OK ( 0.08 sec)
Be.inp OK ( 0.03 sec)
Bi.inp OK ( 0.37 sec)
B.inp OK ( 0.18 sec)
Bk.inp OK ( 0.16 sec)
Br.inp OK ( 0.03 sec)
Ca.inp OK ( 0.05 sec)
Cd.inp OK ( 0.02 sec)
Ce.inp OK ( 0.11 sec)
Cf.inp OK ( 0.08 sec)
C.inp OK ( 0.13 sec)
Cl.inp OK ( 0.06 sec)
Cm.inp OK ( 0.07 sec)
Co.inp OK ( 0.12 sec)
Cr.inp OK ( 0.14 sec)
Cs.inp OK ( 0.21 sec)
Cu.inp OK ( 0.27 sec)
Dy.inp OK ( 0.17 sec)
Er.inp OK ( 0.20 sec)
Es.inp OK ( 0.01 sec)
Eu.inp OK ( 0.18 sec)
Fe.inp OK ( 0.03 sec)
F.inp OK ( 0.04 sec)
Fm.inp OK ( 0.16 sec)
Fr.inp OK ( 0.15 sec)
Ga.inp OK ( 0.05 sec)
Gd.inp OK ( 0.11 sec)
Ge.inp OK ( 0.31 sec)
He.inp OK ( 0.02 sec)
Hf.inp OK ( 0.21 sec)
Hg.inp OK ( 0.31 sec)
H.inp OK ( 0.02 sec)
Ho.inp OK ( 0.15 sec)
I.inp OK ( 0.01 sec)
In.inp OK ( 0.23 sec)
Ir.inp OK ( 0.24 sec)
K.inp OK ( 0.02 sec)
Kr.inp OK ( 0.05 sec)
La.inp OK ( 0.07 sec)
Li.inp OK ( 0.01 sec)
Lr.inp OK ( 0.12 sec)
Lu.inp OK ( 0.07 sec)
Md.inp OK ( 0.11 sec)
Mg.inp OK ( 0.02 sec)
Mn.inp OK ( 0.12 sec)
Mo.inp OK ( 0.04 sec)
Na.inp OK ( 0.36 sec)
Nb.inp OK ( 0.11 sec)
Nd.inp OK ( 0.34 sec)
Ne.inp OK ( 0.33 sec)
Ni.inp OK ( 0.24 sec)
N.inp OK ( 0.06 sec)
No.inp OK ( 0.07 sec)
Np.inp OK ( 0.07 sec)
O.inp OK ( 0.06 sec)
Os.inp OK ( 0.15 sec)
Pa.inp OK ( 0.19 sec)
Pb.inp OK ( 0.25 sec)
Pd.inp OK ( 0.26 sec)
P.inp OK ( 0.40 sec)
Pm.inp OK ( 0.14 sec)
Po.inp OK ( 0.14 sec)
Pr.inp OK ( 0.25 sec)
Pt.inp OK ( 0.22 sec)
Pu.inp OK ( 0.27 sec)
Ra.inp OK ( 0.09 sec)
Rb.inp OK ( 0.55 sec)
Re.inp OK ( 0.09 sec)
Rh.inp OK ( 0.04 sec)
Rn.inp OK ( 0.32 sec)
Ru.inp OK ( 0.13 sec)
Sb.inp OK ( 0.14 sec)
Sc.inp OK ( 0.12 sec)
Se.inp OK ( 0.22 sec)
Si.inp OK ( 0.14 sec)
S.inp OK ( 0.14 sec)
Sm.inp OK ( 0.22 sec)
Sn.inp OK ( 0.14 sec)
Sr.inp OK ( 0.12 sec)
Ta.inp OK ( 0.15 sec)
Tb.inp OK ( 0.10 sec)
Tc.inp OK ( 0.08 sec)
Te.inp OK ( 0.20 sec)
Th.inp OK ( 0.27 sec)
Ti.inp OK ( 0.20 sec)
Tl.inp OK ( 0.09 sec)
Tm.inp OK ( 0.27 sec)
U.inp OK ( 0.45 sec)
V.inp OK ( 0.04 sec)
W.inp OK ( 0.15 sec)
Xe.inp OK ( 0.11 sec)
Yb.inp OK ( 0.10 sec)
Y.inp OK ( 0.08 sec)
Zn.inp OK ( 0.04 sec)
Zr.inp OK ( 0.12 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/ATOM/regtest-1 (46 of 168) done in 33.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/ATOM/regtest-pseudo (47 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/ATOM/regtest-pseudo
C-HF-q4.inp OK ( 12.20 sec)
H-B3LYP-q1.inp OK ( 8.91 sec)
O-B97-q6.inp OK ( 11.21 sec)
O-PBE0-q6.inp OK ( 15.21 sec)
O_KG.inp OK ( 0.35 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/ATOM/regtest-pseudo (47 of 168) done in 50.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-double-hybrid-3 (48 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-double-hybrid-3
H2O_B2PLYP_D3.inp RUNTIME FAIL
CH3_B2PLYP_allelec.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-double-hybrid-3 (48 of 168) done in 8.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-mp2-stress (49 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-mp2-stress
H2O_stress_an.inp RUNTIME FAIL
H2_stress_num.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-mp2-stress (49 of 168) done in 3.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-7 (50 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-7
si8_pmix_otdiag.inp OK ( 5.98 sec)
si8_broy_kry.inp OK ( 8.95 sec)
si8_broy_kry_r.inp OK ( 18.40 sec)
H2O-meta-mindisp.inp OK ( 5.54 sec)
H2O-meta-mindisp2.inp OK ( 6.06 sec)
si8_broy_lsd.inp OK ( 10.95 sec)
md-01.inp OK ( 10.85 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-7 (50 of 168) done in 69.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hybrid-4 (51 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hybrid-4
H2_PW_HFX.inp OK ( 1.92 sec)
CH4-PBE0_TC.inp RUNTIME FAIL
CH3-PBE0_TC.inp RUNTIME FAIL
CH3-PBE0_TC_LRC.inp RUNTIME FAIL
CH4-PBE0_TC_LRC.inp RUNTIME FAIL
farming-1.inp RUNTIME FAIL
Ne_hybrid-rcam-b3lyp_tc.inp RUNTIME FAIL
Ne-periodic-shortrange.inp RUNTIME FAIL
wB97X-V.inp OK ( 4.36 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hybrid-4 (51 of 168) done in 20.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-double-hybrid-2 (52 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-double-hybrid-2
H2O_B2GPPLYP.inp RUNTIME FAIL
H2O_DSD-BLYP.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-double-hybrid-2 (52 of 168) done in 9.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hfx-periodic (53 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hfx-periodic
H2O-trunc-2.inp RUNTIME FAIL
H2O-trunc-auto.inp RUNTIME FAIL
H2O-coul-0.inp RUNTIME FAIL
H2O-trunc-auto-md.inp RUNTIME FAIL
CH3-trunc-auto.inp RUNTIME FAIL
CH3-trunc-1.inp RUNTIME FAIL
CH3-trunc-auto-md.inp RUNTIME FAIL
CH3-coul-0.inp RUNTIME FAIL
h2o-respa.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hfx-periodic (53 of 168) done in 10.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Pimd (54 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Pimd
h2o_pint_fist_nose.inp OK ( 0.19 sec)
h2o_pint_fist_nose_restart.inp OK ( 0.28 sec)
h2o_pint_qs_nve.inp OK ( 13.17 sec)
h2o_pint_qs_nose.inp OK ( 13.17 sec)
h2o_pint_qs_nose_restart.inp OK ( 12.99 sec)
he32_only.inp OK ( 5.39 sec)
he32_only_restart.inp OK ( 4.75 sec)
water-in-helium.inp OK ( 4.78 sec)
water-in-helium-restart.inp OK ( 4.22 sec)
w512_pint_nose.inp OK ( 1.64 sec)
w512_pint_gle.inp OK ( 2.05 sec)
centroid_velocity_init.inp OK ( 0.52 sec)
he32_density.inp OK ( 5.37 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Pimd (54 of 168) done in 72.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-mp2-3 (55 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-mp2-3
H2O-03.inp RUNTIME FAIL
CH3_GPW.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-mp2-3 (55 of 168) done in 4.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gapw-3 (56 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gapw-3
CO.inp OK ( 3.34 sec)
CO_xastpxhh.inp OK ( 9.21 sec)
CO_xastpval.inp OK ( 0.68 sec)
CO_xastpxhh_loclist.inp OK ( 1.26 sec)
CO_xes_core1homo0.inp OK ( 4.42 sec)
CO_xes_core0.5.inp OK ( 8.47 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gapw-3 (56 of 168) done in 29.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nmr-1 (57 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nmr-1
H2O-NMR-1.inp OK ( 2.89 sec)
H2O-NMR-1_rst.inp OK ( 2.64 sec)
H2O-NMR-2.inp OK ( 2.98 sec)
H2O-NMR-3.inp OK ( 2.83 sec)
H2O-NMR-4.inp OK ( 2.69 sec)
H2O-NMR-5.inp OK ( 2.99 sec)
H2O-NMR-6.inp OK ( 2.99 sec)
H2O-NMR-7.inp OK ( 2.83 sec)
H2O-NMR-8.inp OK ( 3.01 sec)
H2O-NMR-9.inp OK ( 2.84 sec)
H2O-NMR-10.inp OK ( 2.85 sec)
H2O-NMR-11.inp OK ( 3.01 sec)
H2O-NMR-12.inp OK ( 2.88 sec)
H2O-NMR-1-postene.inp OK ( 2.92 sec)
H2O-NMR-1-postgeo.inp OK ( 10.65 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nmr-1 (57 of 168) done in 54.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-dm-ls-scf-1 (58 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-dm-ls-scf-1
H2-big-1.inp OK ( 3.21 sec)
H2-big-2.inp OK ( 3.16 sec)
H2-big-3.inp OK ( 3.15 sec)
H2-big-4.inp OK ( 3.11 sec)
H2-big-5.inp OK ( 1.16 sec)
H2-big-6.inp OK ( 0.93 sec)
H2-big-7.inp OK ( 5.92 sec)
H2-big-8.inp OK ( 6.34 sec)
H2-big-9.inp OK ( 2.89 sec)
H2-big-10.inp OK ( 13.27 sec)
H2-big-11.inp OK ( 20.43 sec)
H2-big-12.inp OK ( 3.22 sec)
H2O-32-se-ls-2.inp OK ( 1.39 sec)
H2O-32-dftb-ls-2.inp OK ( 0.29 sec)
H2O-32-dftb-ls-2-2.inp OK ( 0.99 sec)
H2O-32-dftb-ls-3.inp OK ( 0.29 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-dm-ls-scf-1 (58 of 168) done in 74.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-2-2 (59 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-2-2
H2O-meta_kinds.inp OK ( 5.71 sec)
H2O-meta.inp OK ( 5.67 sec)
H2O-meta_res0.inp OK ( 2.42 sec)
H2O-meta_res1.inp OK ( 1.40 sec)
H2O-meta_res2.inp OK ( 3.60 sec)
H2O-meta_res3.inp OK ( 3.57 sec)
H2O-tpss.inp OK ( 3.24 sec)
H2O-tpss_new.inp OK ( 2.97 sec)
farming.inp OK ( 4.90 sec)
H2O-meta_coord.inp OK ( 6.03 sec)
H2O-meta_coord_1.inp OK ( 3.33 sec)
H2O-meta_coord_2.inp OK ( 3.59 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-2-2 (59 of 168) done in 50.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hole-funct (60 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hole-funct
CH_BeckeRoussel_R_0.0.inp OK ( 5.71 sec)
CH_BeckeRoussel_R_1.0.inp OK ( 6.80 sec)
H2O_BeckeRoussel_R_0.0.inp OK ( 1.39 sec)
H2O_BeckeRoussel_R_1.0.inp OK ( 1.36 sec)
H2O_LDA_HOLE_T_C_LR_1.0.inp OK ( 0.51 sec)
CH_LDA_HOLE_T_C_LR_1.0.inp OK ( 2.72 sec)
H2O_PBE_HOLE_T_C_LR_1.0.inp OK ( 1.67 sec)
CH_PBE_HOLE_T_C_LR_1.0.inp OK ( 10.48 sec)
CH_GV09_1.0.inp OK ( 16.44 sec)
H2O_GV09_1.0.inp OK ( 19.69 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hole-funct (60 of 168) done in 69.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ot-2 (61 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ot-2
N3-1.inp OK ( 0.43 sec)
N3-2.inp OK ( 1.96 sec)
N3-3.inp OK ( 2.30 sec)
N3-4.inp OK ( 2.33 sec)
N3-5.inp OK ( 5.99 sec)
N3-6.inp OK ( 2.30 sec)
N3-7.inp OK ( 3.68 sec)
N3-8.inp OK ( 2.46 sec)
N3-9.inp OK ( 2.11 sec)
N3-10.inp OK ( 1.43 sec)
H2O-sic-ad-1.inp OK ( 0.72 sec)
H2O-sic-ad-2.inp OK ( 0.89 sec)
H-1.inp OK ( 0.33 sec)
H-2.inp OK ( 0.31 sec)
H2O-1.inp OK ( 0.29 sec)
H2O.inp OK ( 1.47 sec)
H2O-dist-1.inp OK ( 0.89 sec)
H2O-dist-2.inp OK ( 0.89 sec)
H2O-dist-3.inp OK ( 0.89 sec)
H2O-dist-4.inp OK ( 0.90 sec)
H2O-dist-8.inp OK ( 0.27 sec)
H2_trip.inp OK ( 0.73 sec)
C-sic-1.inp OK ( 1.60 sec)
C-sic-2.inp OK ( 1.04 sec)
C_ot.inp OK ( 0.53 sec)
C_fermi.inp OK ( 0.45 sec)
Al_fermi.inp OK ( 3.46 sec)
H2O-plan-2.inp OK ( 1.68 sec)
H2O-plan-3.inp OK ( 4.29 sec)
H2O-broy.inp OK ( 0.60 sec)
H2O-dist-17.inp OK ( 0.28 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ot-2 (61 of 168) done in 53.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-md-extrap (62 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-md-extrap
extrap-1.inp OK ( 1.78 sec)
extrap-2.inp OK ( 2.06 sec)
extrap-3.inp OK ( 1.93 sec)
extrap-4.inp OK ( 2.07 sec)
extrap-5.inp OK ( 1.88 sec)
extrap-6.inp OK ( 1.80 sec)
extrap-7.inp OK ( 2.14 sec)
extrap-8.inp OK ( 1.59 sec)
extrap-9.inp OK ( 2.19 sec)
extrap-10.inp OK ( 1.88 sec)
extrap-1-far.inp OK ( 1.71 sec)
extrap-2-far.inp OK ( 1.62 sec)
extrap-3-far.inp OK ( 1.69 sec)
extrap-4-far.inp OK ( 1.73 sec)
extrap-5-far.inp OK ( 1.71 sec)
extrap-6-far.inp OK ( 1.76 sec)
extrap-7-far.inp OK ( 2.01 sec)
extrap-8-far.inp OK ( 1.67 sec)
extrap-9-far.inp OK ( 2.28 sec)
extrap-10-far.inp OK ( 1.67 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-md-extrap (62 of 168) done in 42.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-pol (63 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-pol
H2O-dimer-dangchang.inp OK ( 0.09 sec)
H2OandI-dangchang.inp OK ( 19.77 sec)
deca_cg.inp OK ( 0.57 sec)
deca_sc.inp OK ( 0.82 sec)
ethanol_cg.inp OK ( 0.05 sec)
ethanol_sc.inp OK ( 0.08 sec)
nacl_cg.inp OK ( 3.08 sec)
nacl_sc.inp OK ( 4.78 sec)
quartz_cg.inp OK ( 11.99 sec)
quartz_sc.inp OK ( 11.36 sec)
flibe.inp OK ( 0.14 sec)
fli_small1.inp OK ( 0.03 sec)
fli_small2.inp OK ( 0.03 sec)
fli_small3.inp OK ( 0.03 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-pol (63 of 168) done in 57.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gapw-1 (64 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gapw-1
CO.inp OK ( 0.29 sec)
CO_xastphh.inp OK ( 0.57 sec)
CO_xastphh_r.inp OK ( 1.13 sec)
CO_xastpfh.inp OK ( 1.49 sec)
c8_pmix_gapw_all.inp OK ( 8.89 sec)
c8_pmix_gapw_all_xashh.inp OK ( 6.62 sec)
c8_broy_gapw_all.inp OK ( 2.12 sec)
c8_broy_gapw_all_xashh.inp OK ( 7.58 sec)
CO_xastpfh_gsot.inp OK ( 2.14 sec)
CO_xastpflex.inp OK ( 5.79 sec)
CO_xastpflex_c0.3l0.7.inp OK ( 0.90 sec)
CO_xastpflex_c0.3.inp OK ( 0.91 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gapw-1 (64 of 168) done in 41.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-bs (65 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-bs
cu2cl6_m1_std.inp OK ( 12.65 sec)
cu2cl6_m3_std.inp OK ( 12.67 sec)
cu2cl6_m1_clp6cud9.inp OK ( 12.79 sec)
cu2cl6_m3_clp6cud9.inp OK ( 12.64 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-bs (65 of 168) done in 53.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-admm-2 (66 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-admm-2
CH3-BP-CAUCHY_SUBSPACE.inp RUNTIME FAIL
CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp RUNTIME FAIL
CH3-BP-CAUCHY.inp RUNTIME FAIL
CH3-BP-CAUCHY_OT_OFF.inp RUNTIME FAIL
CH4-BP-MO_DIAG.inp RUNTIME FAIL
CH4-BP-MO_NO_DIAG.inp RUNTIME FAIL
CH4-BP-NONE.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-admm-2 (66 of 168) done in 11.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/QS/regtest-3 (67 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/QS/regtest-3
C4H10-qmmm-gauss-0.inp OK ( 1.73 sec)
C4H10-qmmm-gauss-1.inp OK ( 0.99 sec)
C4H10-qmmm-gauss-2.inp OK ( 1.01 sec)
C4H10-qmmm-gauss-3.inp OK ( 1.94 sec)
C4H10-qmmm-gauss-4.inp OK ( 1.94 sec)
C4H10-qmmm-gauss-5.inp OK ( 1.93 sec)
C4H10-qmmm-gauss-6.inp OK ( 1.94 sec)
C4H10-qmmm-gauss-7.inp OK ( 1.92 sec)
C4H10-qmmm-gauss-9.inp OK ( 1.01 sec)
C4H10-qmmm-gauss-10.inp OK ( 1.16 sec)
C4H10-qmmm-gauss-11.inp OK ( 2.66 sec)
C11H24-qmmm-gauss-0.inp OK ( 3.44 sec)
sio2-qmmm-gauss-1.inp OK ( 2.20 sec)
sio2-qmmm-gauss-2.inp OK ( 2.20 sec)
sio2-qmmm-gauss-3.inp OK ( 1.28 sec)
constr.inp OK ( 6.64 sec)
C4H10-qmmm-gauss-12.inp OK ( 1.94 sec)
constr_hb_mm.inp OK ( 4.64 sec)
constr_hb_qm.inp OK ( 4.66 sec)
water_3_dist.inp OK ( 1.62 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/QS/regtest-3 (67 of 168) done in 52.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-dm-ls-scf-3 (68 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-dm-ls-scf-3
H2O-32-dftb-ls-7.inp OK ( 0.48 sec)
H2O-32-dftb-ls-8.inp OK ( 0.47 sec)
H2O-32-dftb-trs4-dyn.inp OK ( 0.26 sec)
H2_curvy-1.inp OK ( 4.61 sec)
H2_curvy-2.inp OK ( 12.68 sec)
H2_curvy-3.inp OK ( 4.69 sec)
H2O-chebyshev-01.inp OK ( 1.30 sec)
H2O-dft-ecube.inp OK ( 5.50 sec)
H2O-dipole.inp OK ( 4.68 sec)
H2O-restart-write.inp OK ( 3.64 sec)
H2O-restart-read.inp OK ( 1.60 sec)
H2O-restart-read-curvy.inp OK ( 2.25 sec)
H2O-curvy-prop.inp OK ( 4.59 sec)
H2O-dftb-tc2-1.inp OK ( 0.49 sec)
H2O-dftb-tc2-2.inp OK ( 0.51 sec)
ch4_DIIS-TRS4.inp OK ( 1.13 sec)
cho_DIIS-TRS4.inp OK ( 1.43 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-dm-ls-scf-3 (68 of 168) done in 54.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-admm-dm (69 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-admm-dm
CH3-BP-McWeeny.inp RUNTIME FAIL
CH3-BP-NONE_DM.inp RUNTIME FAIL
CH3-BP-NONE_DM_OT_OFF.inp RUNTIME FAIL
CH4-BP-NONE_DM.inp RUNTIME FAIL
CH4-BP-NONE_DM_OT_OFF.inp RUNTIME FAIL
2H2O-BLOCKED-NONE_DM.inp RUNTIME FAIL
H2+-BLOCKED-NONE_DM.inp OK ( 6.82 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-admm-dm (69 of 168) done in 17.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-3 (70 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-3
silicon_cluster.inp OK ( 0.14 sec)
silicon_cluster_2.inp OK ( 0.29 sec)
silicon_cluster_3.inp OK ( 0.17 sec)
silicon_cluster_4.inp OK ( 0.55 sec)
silicon_cluster_5.inp OK ( 0.18 sec)
silicon_cluster_6.inp OK ( 0.27 sec)
al2o3.inp OK ( 0.91 sec)
al2o3-res.inp OK ( 2.61 sec)
nh3_4x6.inp OK ( 0.35 sec)
nh3_4x6_npt.inp OK ( 0.38 sec)
nh3_dist.inp OK ( 0.41 sec)
nh3_dist_npt.inp OK ( 0.47 sec)
cu_eam_0.inp OK ( 0.20 sec)
cu_eam_1.inp OK ( 0.27 sec)
cu_eam_2.inp OK ( 0.26 sec)
cu_eam_3.inp OK ( 2.55 sec)
NaCl.inp OK ( 0.88 sec)
NaCl-H2O.inp OK ( 0.45 sec)
water_2_TS.inp OK ( 3.54 sec)
water_2_TS_CG.inp OK ( 9.50 sec)
argon.inp OK ( 2.05 sec)
2d_pot.inp OK ( 0.30 sec)
ace_ala_nme.inp OK ( 0.39 sec)
ace_ala_nme-ambconn.inp OK ( 0.38 sec)
ace_ala_nme-amber.inp OK ( 0.36 sec)
agpt.inp OK ( 0.97 sec)
flibe_nopol.inp OK ( 0.12 sec)
fli_nopol_small1.inp OK ( 0.03 sec)
fli_nopol_small2.inp OK ( 0.03 sec)
fli_nopol_small3.inp OK ( 0.03 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-3 (70 of 168) done in 35.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gapw (71 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gapw
H2O-gapw-gth.inp OK ( 0.94 sec)
H2O-gapw-all.inp OK ( 1.06 sec)
H2O-gapw-all_localize.inp OK ( 0.40 sec)
H2O-gapw-all_localize_crazy.inp OK ( 0.40 sec)
H2O-gapw-all_loc_list.inp OK ( 0.39 sec)
H2O-gapwxc-gth.inp OK ( 2.75 sec)
H2S-gapw.inp OK ( 0.87 sec)
HF_gapw_all_LB.inp OK ( 0.81 sec)
OF_gapw_all_lsd_LB.inp OK ( 2.48 sec)
H-gapw-all.inp OK ( 0.55 sec)
He2-all.inp OK ( 0.75 sec)
He2-all-md.inp OK ( 4.41 sec)
H2O-gapw-gth-pvh.inp OK ( 1.00 sec)
H2O-gapw-all_noortho.inp OK ( 2.10 sec)
H2O-gapw-all_localize_noortho.inp OK ( 0.66 sec)
H2O-gapw-all_localize_crazy_noortho.inp OK ( 0.66 sec)
Be_GAPW.inp OK ( 0.55 sec)
Na_atom.inp OK ( 3.39 sec)
h2o_dist.inp OK ( 2.43 sec)
H2S-gapw-gop.inp OK ( 2.44 sec)
H2S-gapw-ot.inp OK ( 0.91 sec)
H2S-gapw-gop-ot.inp OK ( 2.55 sec)
xrd.inp OK ( 2.17 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gapw (71 of 168) done in 40.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-dft-vdw-corr-2 (72 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-dft-vdw-corr-2
dftd3_t4.inp OK ( 3.02 sec)
dftd3_t5.inp OK ( 3.09 sec)
dftd3_t6.inp OK ( 6.02 sec)
dftd3_t7.inp OK ( 5.98 sec)
dftd3_t8.inp OK ( 10.56 sec)
dftd3_t9.inp OK ( 3.70 sec)
dftd3_t10.inp OK ( 3.75 sec)
dftd3_t11.inp OK ( 5.97 sec)
dftd3_t12.inp OK ( 3.69 sec)
argon01.inp OK ( 1.81 sec)
argon02.inp OK ( 1.72 sec)
argon03.inp OK ( 3.37 sec)
argon04.inp OK ( 1.70 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-dft-vdw-corr-2 (72 of 168) done in 58.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-6 (73 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-6
NaCl_fe.inp OK ( 1.46 sec)
water_3_ddist.inp OK ( 2.33 sec)
JAC_distr.inp OK ( 20.40 sec)
H2O-32_PME_distr.inp OK ( 0.36 sec)
cf_genpot.inp OK ( 0.11 sec)
Si_tersoff_rcut.inp OK ( 1.29 sec)
Si_tersoff.inp OK ( 0.62 sec)
Si_tersoff_2.inp OK ( 3.13 sec)
Si_tersoff_3.inp OK ( 0.61 sec)
C_tersoff.inp OK ( 0.60 sec)
ethene_colv1_g.inp OK ( 0.57 sec)
ethene_colv2_g.inp OK ( 0.57 sec)
nh3-meta-1_g.inp OK ( 0.62 sec)
water_3_ddist_g.inp OK ( 2.38 sec)
water_3_dist_g.inp OK ( 2.40 sec)
water_3_dist_centers.inp OK ( 2.40 sec)
water_3_dist_centers2.inp OK ( 2.42 sec)
water_3_dist_centers3.inp OK ( 2.41 sec)
cubane_15.inp OK ( 1.18 sec)
cubane_0.inp OK ( 1.11 sec)
cf_genpot_debug.inp OK ( 0.19 sec)
uo2_buckmorse_nve.inp OK ( 3.52 sec)
water_3_dist_xyz.inp OK ( 2.40 sec)
argon_ext.inp OK ( 0.40 sec)
extern_pot-test-01.inp OK ( 0.06 sec)
extern_pot-test-02.inp OK ( 0.06 sec)
extern_pot-test-03.inp OK ( 0.06 sec)
siepmann_sprik_top.inp OK ( 1.03 sec)
siepmann_sprik_fcc.inp OK ( 1.03 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-6 (73 of 168) done in 61.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-almo-1 (74 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-almo-1
almo-x.inp OK ( 7.20 sec)
almo-guess.inp OK ( 12.04 sec)
almo-scf.inp OK ( 14.12 sec)
almo-d.inp OK ( 20.31 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-almo-1 (74 of 168) done in 55.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-double-hybrid-1 (75 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-double-hybrid-1
H2O_B2PLYP_GPW.inp RUNTIME FAIL
H2O_B2PLYP.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-double-hybrid-1 (75 of 168) done in 6.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-lrigpw (76 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-lrigpw
H2He_tz2p_lri.inp OK ( 18.06 sec)
H2_tz2p_lri_diag.inp OK ( 3.50 sec)
H2_tz2p_lri_ot.inp OK ( 3.35 sec)
O2_opt_lribas.inp OK ( 3.94 sec)
O2_opt_lribas_contract.inp OK ( 3.86 sec)
O2_debug_ints.inp OK ( 4.50 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-lrigpw (76 of 168) done in 40.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hybrid-3 (77 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hybrid-3
CH3-hybrid-HSE06-lsd.inp RUNTIME FAIL
H2O-hybrid-b3lyp_shortcut.inp RUNTIME FAIL
H2O-hybrid-pbe0_shortcut.inp RUNTIME FAIL
Li-hybrid-rcam-b3lyp.inp RUNTIME FAIL
Ne-hybrid-rcam-b3lyp.inp RUNTIME FAIL
Li-hybrid-MCY3.inp RUNTIME FAIL
Ne-hybrid-MCY3.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hybrid-3 (77 of 168) done in 11.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-admm-1 (78 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-admm-1
CH3-BP-MO_DIAG.inp RUNTIME FAIL
CH3-BP-MO_NO_DIAG.inp RUNTIME FAIL
CH3-BP-NONE.inp RUNTIME FAIL
CH3-BP-NONE_OT_OFF.inp RUNTIME FAIL
H2O-admm-emd.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-admm-1 (78 of 168) done in 8.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-epr-1 (79 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-epr-1
NO2-EPR-1.inp OK ( 6.39 sec)
NO2-EPR-2.inp OK ( 9.73 sec)
NO2-EPR-3.inp OK ( 8.59 sec)
NO2-EPR-keys-1.inp OK ( 5.87 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-epr-1 (79 of 168) done in 33.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/ATOM/regtest-2 (80 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/ATOM/regtest-2
H.inp OK ( 0.16 sec)
He_1.inp OK ( 0.02 sec)
He_2.inp OK ( 0.02 sec)
He_3.inp OK ( 0.02 sec)
He_4.inp OK ( 0.02 sec)
He_5.inp OK ( 0.02 sec)
F_1.inp OK ( 0.07 sec)
F_2.inp OK ( 0.06 sec)
F_3.inp OK ( 0.06 sec)
F_4.inp OK ( 0.05 sec)
F_5.inp OK ( 0.04 sec)
U.inp OK ( 6.20 sec)
Ru.inp OK ( 1.90 sec)
Ru_basis.inp OK ( 0.04 sec)
Ru_conf.inp OK ( 4.57 sec)
atom_1.inp OK ( 0.03 sec)
atom_2.inp OK ( 0.03 sec)
atom_3.inp OK ( 0.03 sec)
atom_4.inp OK ( 0.03 sec)
atom_5.inp OK ( 0.03 sec)
atom_c1.inp OK ( 0.02 sec)
atom_c2.inp OK ( 0.02 sec)
atom_c3.inp OK ( 0.02 sec)
atom_c4.inp OK ( 0.02 sec)
atom_c5.inp OK ( 0.02 sec)
slater_0.inp OK ( 0.01 sec)
slater_1.inp OK ( 0.01 sec)
slater_2.inp OK ( 0.22 sec)
slater_3.inp OK ( 0.01 sec)
slater_4.inp OK ( 0.02 sec)
slater_5.inp OK ( 0.04 sec)
slater_6.inp OK ( 0.13 sec)
slater_7.inp OK ( 0.61 sec)
slater_8.inp OK ( 0.04 sec)
slater_9.inp OK ( 0.14 sec)
slater_10.inp OK ( 0.01 sec)
Hg.inp OK ( 1.98 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/ATOM/regtest-2 (80 of 168) done in 24.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ri-laplace-mp2 (81 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ri-laplace-mp2
RI_laplace_MP2_H2O.inp RUNTIME FAIL
RI_laplace_MP2_CH3.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ri-laplace-mp2 (81 of 168) done in 3.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-mp2-4 (82 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-mp2-4
H2O_NO_HFX.inp OK ( 14.21 sec)
H2O_ADMM_MP2.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-mp2-4 (82 of 168) done in 16.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hfx-stress (83 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hfx-stress
ch3-admm.inp RUNTIME FAIL
ch3.inp RUNTIME FAIL
ch4-admm.inp RUNTIME FAIL
h2o.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hfx-stress (83 of 168) done in 6.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-admm-3 (84 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-admm-3
CH4-BP-NONE_OT_OFF.inp RUNTIME FAIL
CH4-BP-CAUCHY_SUBSPACE.inp RUNTIME FAIL
CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp RUNTIME FAIL
CH4-BP-CAUCHY.inp RUNTIME FAIL
CH4-BP-CAUCHY_OT_OFF.inp RUNTIME FAIL
H2+-BLOCKED-PURIFY-OFF.inp OK ( 6.84 sec)
H2+-BLOCKED-PURIFY-FULL.inp OK ( 6.70 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-admm-3 (84 of 168) done in 21.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-excl-R (85 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-excl-R
ethanol_both_rcut10.0_e1-1_v1-1___R.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-1_v1-1__SR.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-1_v1-2___R.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-1_v1-2__SR.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-1_v1-3___R.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-1_v1-3__SR.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-1_v1-4___R.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-1_v1-4__SR.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-2_v1-1___R.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-2_v1-1__SR.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-2_v1-2___R.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-2__SR.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-3___R.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-3__SR.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-4___R.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-4__SR.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-3_v1-1___R.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-3_v1-1__SR.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-3_v1-2___R.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-3_v1-2__SR.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-3_v1-3___R.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-3__SR.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-3_v1-4___R.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-3_v1-4__SR.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-4_v1-1___R.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-4_v1-1__SR.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-4_v1-2___R.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-4_v1-2__SR.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-3___R.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-4_v1-3__SR.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-4___R.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-4__SR.inp OK ( 0.12 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-excl-R (85 of 168) done in 20.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-excl-G (86 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-excl-G
ethanol_both_rcut10.0_e1-1_v1-1___G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-1_v1-1__SG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-1_v1-2___G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-1_v1-2__SG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-1_v1-3___G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-1_v1-3__SG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-1_v1-4___G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-1_v1-4__SG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-1___G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-1__SG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-2___G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-2__SG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-3___G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-3__SG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-4___G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-4__SG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-1___G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-1__SG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-2___G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-2__SG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-3___G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-3__SG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-4___G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-4__SG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-1___G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-1__SG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-2___G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-2__SG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-3___G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-3__SG.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-4___G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-4_v1-4__SG.inp OK ( 0.11 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-excl-G (86 of 168) done in 19.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-6-4 (87 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-6-4
c8_kerker_gapw.inp OK ( 2.49 sec)
c8_broy.inp OK ( 3.01 sec)
c8_broy_gop.inp OK ( 5.80 sec)
c8_broy_gapw.inp OK ( 4.72 sec)
c8_broy_gapw_gop.inp OK ( 9.76 sec)
Ne_nlcc_md.inp OK ( 6.71 sec)
c8_broy_elpa.inp OK ( 3.01 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-6-4 (87 of 168) done in 37.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-4 (88 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-4
acn.inp OK ( 1.16 sec)
nh3-meta-1.inp OK ( 0.63 sec)
nh3-meta-ref.inp OK ( 0.38 sec)
nh3-meta-ref2.inp OK ( 0.10 sec)
nh3-meta-2.inp OK ( 0.61 sec)
ethene_colv0.inp OK ( 0.57 sec)
ethene_colv1.inp OK ( 0.57 sec)
ethene_colv1_npt.inp OK ( 0.59 sec)
ethene_colv2.inp OK ( 0.56 sec)
ethene_colv2_npt.inp OK ( 0.59 sec)
H2O-32_SPME_fp.inp OK ( 1.01 sec)
H2O-restraint.inp OK ( 0.08 sec)
ethene-restraint.inp OK ( 0.21 sec)
ethene-restraint2.inp OK ( 0.21 sec)
ethene-no-restraint.inp OK ( 0.21 sec)
ethene-ck-restraint.inp OK ( 0.21 sec)
H2O-restraint_3x3.inp OK ( 0.08 sec)
nh3-restraint4x6.inp OK ( 0.20 sec)
nh3-restraint-fixd.inp OK ( 0.20 sec)
loop.inp OK ( 0.35 sec)
pentadiene.inp OK ( 0.16 sec)
cyhex.inp OK ( 0.19 sec)
cycbut.inp OK ( 0.18 sec)
H2O-1.inp OK ( 0.06 sec)
H2O-2-mul0.inp OK ( 0.06 sec)
H2O-2-ovwr.inp OK ( 0.06 sec)
H2O-2-multi.inp OK ( 0.06 sec)
H2O-2-multi-pw.inp OK ( 0.06 sec)
h2o2_amber.inp OK ( 0.11 sec)
gly_amber.inp OK ( 0.15 sec)
mol_amber.inp OK ( 0.10 sec)
acn_respa.inp OK ( 0.84 sec)
nh3-restraint-fixd-2.inp OK ( 0.20 sec)
nh3_wat-restraint-fixd-3.inp OK ( 0.56 sec)
nh3_wat-restraint-fixd-4.inp OK ( 0.21 sec)
nh3_bfgs.inp OK ( 0.20 sec)
nh3_bfgs_r.inp OK ( 0.17 sec)
ethene_colv1_growth.inp OK ( 0.58 sec)
ethene_colv1_growth_lim.inp OK ( 0.57 sec)
H2O-restraint_2.inp OK ( 0.16 sec)
H2O-restraint_2r.inp OK ( 0.12 sec)
nh3-meta-walks_1.inp OK ( 0.59 sec)
nh3-meta-walks_2.inp OK ( 0.81 sec)
nh3-meta-walks_1r.inp OK ( 0.89 sec)
nh3-meta-walks_2r.inp OK ( 0.56 sec)
H2O-meta-combine.inp OK ( 0.19 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-4 (88 of 168) done in 25.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-1-3 (89 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-1-3
TNF2.inp OK ( 0.49 sec)
H+.inp OK ( 0.49 sec)
ef.inp OK ( 0.02 sec)
h2o-32-g3x3-mult.inp OK ( 0.23 sec)
1atom_multipole.inp OK ( 0.07 sec)
multipole_charge.inp OK ( 0.06 sec)
multipole_charge_check.inp OK ( 0.04 sec)
multipole_charge2.inp OK ( 0.01 sec)
multipole_charge3.inp OK ( 0.01 sec)
multipole_charge_dipole.inp OK ( 0.01 sec)
multipole_charge_quadrupole.inp OK ( 0.01 sec)
multipole_dipole.inp OK ( 0.01 sec)
multipole_dipole_quadrupole.inp OK ( 0.01 sec)
multipole_quadrupole.inp OK ( 0.01 sec)
multipole_zero.inp OK ( 0.02 sec)
deca_ala_include.inp OK ( 2.23 sec)
multipole_ch_dip.dbg_f.inp OK ( 1.52 sec)
multipole_ch_dip.dbg_f_real.inp OK ( 0.78 sec)
multipole_ch_dip.dbg_f_rec.inp OK ( 2.77 sec)
multipole_ch_dip_qu.dbg_f.inp OK ( 0.89 sec)
multipole_ch_qu.dbg_f.inp OK ( 0.82 sec)
multipole_ch_qu.dbg_f_real.inp OK ( 8.99 sec)
multipole_ch_qu.dbg_f_rec.inp OK ( 3.19 sec)
multipole_charge.dbg_f.inp OK ( 0.22 sec)
multipole_charge.dbg_f_real.inp OK ( 0.48 sec)
multipole_charge.dbg_f_rec.inp OK ( 0.22 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-1-3 (89 of 168) done in 29.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SCPTB/regtest-1 (90 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SCPTB/regtest-1
h2.inp OK ( 0.76 sec)
he.inp OK ( 0.75 sec)
hf_1.inp OK ( 1.04 sec)
hf_2.inp OK ( 1.44 sec)
hf_3.inp OK ( 3.55 sec)
hf_4.inp OK ( 1.34 sec)
si_0.inp OK ( 0.31 sec)
si_1.inp OK ( 0.33 sec)
si_2.inp OK ( 0.41 sec)
si_3.inp OK ( 0.33 sec)
si_4.inp OK ( 0.41 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SCPTB/regtest-1 (90 of 168) done in 13.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-6-3 (91 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-6-3
si8_lsd_broy_wc_rst.inp OK ( 6.93 sec)
si8_lsd_broy_wc_list.inp OK ( 6.92 sec)
si8_lsd_broy_wc_list_rst.inp OK ( 6.94 sec)
si8_lsd_broy_fm0.2.inp OK ( 7.00 sec)
c8_kerker.inp OK ( 1.64 sec)
c8_pmix.inp OK ( 1.63 sec)
c8_pmix_gapw.inp OK ( 2.50 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-6-3 (91 of 168) done in 36.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-15 (92 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-15
metadyn1.inp OK ( 0.21 sec)
metadyn2.inp OK ( 0.21 sec)
metadyn3.inp OK ( 0.21 sec)
metadyn4.inp OK ( 0.22 sec)
metadyn5.inp OK ( 0.22 sec)
metadyn6.inp OK ( 0.30 sec)
metadyn7.inp OK ( 0.26 sec)
metadyn8.inp OK ( 0.24 sec)
fixed_points.inp OK ( 0.01 sec)
mtd_test0.inp OK ( 4.42 sec)
mtd_test0_hill.inp OK ( 4.45 sec)
mtd_test0_cuthill.inp OK ( 4.46 sec)
mtd_test0_hillslow.inp OK ( 4.45 sec)
mtd_test0_cuthillslow.inp OK ( 4.49 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-15 (92 of 168) done in 28.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-1-2 (93 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-1-2
water_3.inp OK ( 2.38 sec)
water_3_g3x3.inp OK ( 2.40 sec)
water_3_dist.inp OK ( 2.39 sec)
water32_hbonds_2.inp OK ( 0.24 sec)
water_hbonds_dist.inp OK ( 2.46 sec)
ethene.inp OK ( 0.28 sec)
butane.inp OK ( 0.89 sec)
deca_ala.inp OK ( 2.20 sec)
deca_ala2.inp OK ( 0.28 sec)
deca_ala2_xyz.inp OK ( 0.45 sec)
deca_ala2_xyz_pdb.inp OK ( 0.29 sec)
deca_ala3.inp OK ( 0.29 sec)
deca_ala_reftraj.inp OK ( 0.29 sec)
deca_ala4.inp OK ( 0.30 sec)
deca_ala_reftraj2.inp OK ( 0.26 sec)
deca_ala_reftraj3.inp OK ( 0.13 sec)
deca_ala5.inp OK ( 0.31 sec)
h2po4.inp OK ( 0.74 sec)
multi_psf.inp OK ( 1.74 sec)
multi_frag.inp OK ( 4.15 sec)
multi_frag_check.inp OK ( 3.10 sec)
deca_ala_intern.inp OK ( 0.10 sec)
water_intern.inp OK ( 0.05 sec)
argon_msst.inp OK ( 0.18 sec)
argon_msst_damped.inp OK ( 0.19 sec)
h2.inp OK ( 0.01 sec)
h2_parse.inp OK ( 0.04 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-1-2 (93 of 168) done in 32.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SE/regtest-4 (94 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SE/regtest-4
4ring1.inp OK ( 2.01 sec)
4ring2.inp OK ( 1.97 sec)
5ring1.inp OK ( 1.93 sec)
5ring2.inp OK ( 1.93 sec)
5ring3.inp OK ( 1.96 sec)
6ring1.inp OK ( 1.92 sec)
6ring2.inp OK ( 1.91 sec)
6ring3.inp OK ( 1.93 sec)
6ring4.inp OK ( 1.92 sec)
6ring5.inp OK ( 1.94 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SE/regtest-4 (94 of 168) done in 22.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-dm-ls-scf-2 (95 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-dm-ls-scf-2
H2O-32-dftb-ls-4.inp OK ( 0.51 sec)
ace_ala_nme_pm6_01.inp OK ( 3.36 sec)
ace_ala_nme_pm6_02.inp OK ( 3.46 sec)
ace_ala_nme_pm6_03.inp OK ( 3.47 sec)
ace_ala_nme_pm6_04.inp OK ( 1.21 sec)
ace_ala_nme_pm6_05.inp OK ( 1.25 sec)
ace_ala_nme_pm6_06.inp OK ( 1.25 sec)
ace_ala_nme_pm6_07.inp OK ( 3.49 sec)
ace_ala_nme_pm6_08.inp OK ( 3.61 sec)
ace_ala_nme_pm6_09.inp OK ( 3.60 sec)
ace_ala_nme_pm6_10.inp OK ( 1.22 sec)
ace_ala_nme_pm6_11.inp OK ( 1.27 sec)
ace_ala_nme_pm6_12.inp OK ( 1.27 sec)
H2O-32-dftb-trs4.inp OK ( 0.26 sec)
H2O-32-dftb-ls-5.inp OK ( 0.47 sec)
H2O-32-dftb-ls-6.inp OK ( 0.47 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-dm-ls-scf-2 (95 of 168) done in 34.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-stress (96 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-stress
LiH-stress-lda-rks.inp OK ( 4.36 sec)
LiH-stress-lda-uks.inp OK ( 5.95 sec)
LiH-stress-pbe-rks.inp OK ( 6.57 sec)
LiH-stress-pbe-uks.inp OK ( 10.89 sec)
SiC-stress-pbe-nlcc.inp OK ( 4.52 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-stress (96 of 168) done in 34.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-mp2-grad (97 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-mp2-grad
H2O_grad_gpw.inp RUNTIME FAIL
H2_H2_no_freeHFX.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-mp2-grad (97 of 168) done in 2.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hybrid-2 (98 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hybrid-2
H2O-hybrid-b3lyp-g03.inp RUNTIME FAIL
CH3-hybrid-b3lyp-lsd-g03.inp RUNTIME FAIL
CH3-hybrid-handh-lsd.inp RUNTIME FAIL
CH3-hybrid-handhlyp-lsd.inp RUNTIME FAIL
CH3-hybrid-pbe0-lsd.inp RUNTIME FAIL
NE-hybrid-HSE03-lda.inp RUNTIME FAIL
NE-hybrid-HSE06-lda.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hybrid-2 (98 of 168) done in 11.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ls-rtp (99 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ls-rtp
H2O-ls-emd.inp OK ( 3.27 sec)
H2O-ls-rtp-bch.inp OK ( 1.56 sec)
H2O-ls-rtp.inp OK ( 2.87 sec)
H2O-ls-rtp-scf-restart.inp OK ( 0.85 sec)
H2O-ls-emd-scf-restart.inp OK ( 1.27 sec)
H2O-ls-emd-mcweeny-rt-restart.inp OK ( 1.36 sec)
H2O-ls-emd-mcweeny.inp OK ( 3.30 sec)
emd-KG.inp OK ( 2.83 sec)
H2plus-ls-rtp.inp OK ( 1.94 sec)
H2O-ls-ortho-emd.inp OK ( 1.97 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ls-rtp (99 of 168) done in 24.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/QS/regtest-image (100 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/QS/regtest-image
Cu-H2-qmmm-image-1.inp OK ( 8.17 sec)
Cu-H2-qmmm-image-2.inp OK ( 8.11 sec)
Cu-H2-qmmm-image-3.inp OK ( 11.81 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/QS/regtest-image (100 of 168) done in 30.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-sym-1 (101 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-sym-1
c_10_aB.inp OK ( 0.05 sec)
c_10_Al3Ni2.inp OK ( 0.03 sec)
c_10_aSm.inp OK ( 0.02 sec)
c_10_BaPtSb.inp OK ( 0.03 sec)
c_10_bB.inp OK ( 0.56 sec)
c_10_Bi2Te3.inp OK ( 0.02 sec)
c_10_bO2.inp OK ( 0.01 sec)
c_10_CaC6.inp OK ( 0.04 sec)
c_10_caswellsiverite.inp OK ( 0.04 sec)
c_10_Fe7W6.inp OK ( 0.06 sec)
c_10_H3Ho.inp OK ( 0.08 sec)
c_10_hgraphite.inp OK ( 0.02 sec)
c_10_LiNbO3.inp OK ( 0.05 sec)
c_10_Mo2B5.inp OK ( 0.05 sec)
c_10_omega.inp OK ( 0.03 sec)
c_10_WC.inp OK ( 0.02 sec)
c_12_Al2CdS4.inp OK ( 0.04 sec)
c_12_BPO4.inp OK ( 0.04 sec)
c_13_MoNi4.inp OK ( 0.04 sec)
c_13_PdS.inp OK ( 0.06 sec)
c_13_Te4Ti5.inp OK ( 0.04 sec)
c_14_cristaobalite.inp OK ( 0.04 sec)
c_14_keatite.inp OK ( 0.11 sec)
c_14_ST12.inp OK ( 0.04 sec)
c_15_BaS3.inp OK ( 0.03 sec)
c_15_chalcopyrite.inp OK ( 0.05 sec)
c_15_PZT.inp OK ( 0.04 sec)
c_15_stannite.inp OK ( 0.06 sec)
c_17_Al2Cu.inp OK ( 0.04 sec)
c_17_Al3Ti.inp OK ( 0.03 sec)
c_17_Al3Zr.inp OK ( 0.04 sec)
c_17_Al4Ba.inp OK ( 0.03 sec)
c_17_anatase.inp OK ( 0.03 sec)
c_17_aPa.inp OK ( 0.02 sec)
c_17_AsCuSiZr.inp OK ( 0.06 sec)
c_17_AuCu.inp OK ( 0.03 sec)
c_17_B50.inp OK ( 0.21 sec)
c_17_bBeO.inp OK ( 0.04 sec)
c_17_BCT5Si.inp OK ( 0.02 sec)
c_17_bNp.inp OK ( 0.02 sec)
c_17_bSn.inp OK ( 0.01 sec)
c_17_bU.inp OK ( 0.05 sec)
c_17_Cu2Sb.inp OK ( 0.03 sec)
c_17_CuTi3.inp OK ( 0.03 sec)
c_17_Ga2Hf.inp OK ( 0.04 sec)
c_17_gCuTi.inp OK ( 0.03 sec)
c_17_HoCoGa5.inp OK ( 0.03 sec)
c_17_In2S3.inp OK ( 0.10 sec)
c_17_In.inp OK ( 0.01 sec)
c_17_Ir3Si.inp OK ( 0.04 sec)
c_17_Mn12Th.inp OK ( 0.06 sec)
c_17_Mn3O4.inp OK ( 0.05 sec)
c_17_MoB.inp OK ( 0.04 sec)
c_17_MoSi2.inp OK ( 0.03 sec)
c_17_N2.inp OK ( 0.02 sec)
c_17_NbNi8.inp OK ( 0.05 sec)
c_17_NbP.inp OK ( 0.03 sec)
c_17_PbO.inp OK ( 0.02 sec)
c_17_PPr4.inp OK ( 0.19 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-sym-1 (101 of 168) done in 12.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nmr-5 (102 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nmr-5
h2o-gapw-1.inp OK ( 2.27 sec)
h2o-gapw-3.inp OK ( 2.27 sec)
h2o-gapw-4.inp OK ( 1.40 sec)
o2-gapw-uks-1.inp OK ( 5.58 sec)
o2-gapw-uks-3.inp OK ( 5.58 sec)
o2-gapw-uks-4.inp OK ( 3.10 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nmr-5 (102 of 168) done in 22.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-sym-4 (103 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-sym-4
c_32_austerite.inp OK ( 0.19 sec)
c_32_B6Cu.inp OK ( 0.03 sec)
c_32_BaHg11.inp OK ( 0.07 sec)
c_32_bcc.inp OK ( 0.01 sec)
c_32_bcristobalite.inp OK ( 0.03 sec)
c_32_Ca33Ge.inp OK ( 0.05 sec)
c_32_Ca7Ge.inp OK ( 0.02 sec)
c_32_causterite.inp OK ( 0.14 sec)
c_32_cferrite.inp OK ( 0.16 sec)
c_32_Cr23C6.inp OK ( 0.17 sec)
c_32_Cr3Si.inp OK ( 0.04 sec)
c_32_CsCl.inp OK ( 0.02 sec)
c_32_Cu2Mg.inp OK ( 0.03 sec)
c_32_Cu3Au.inp OK ( 0.03 sec)
c_32_diamond.inp OK ( 0.02 sec)
c_32_F3W3C.inp OK ( 0.15 sec)
c_32_fcc.inp OK ( 0.02 sec)
c_32_ferrite.inp OK ( 0.09 sec)
c_32_fluorite.inp OK ( 0.02 sec)
c_32_Ga4Ni3.inp OK ( 0.20 sec)
c_32_hausterite.inp OK ( 0.09 sec)
c_32_Heusler.inp OK ( 0.04 sec)
c_32_hferrite16.inp OK ( 0.05 sec)
c_32_hferrite54.inp OK ( 0.14 sec)
c_32_La2O3.inp OK ( 0.03 sec)
c_32_NaCl.inp OK ( 0.02 sec)
c_32_NbO.inp OK ( 0.03 sec)
c_32_NiTi2.inp OK ( 0.10 sec)
c_32_Pt3O4.inp OK ( 0.03 sec)
c_32_Sb2Tl7.inp OK ( 0.06 sec)
c_32_Si34.inp OK ( 0.11 sec)
c_32_Si46.inp OK ( 0.16 sec)
c_32_spinel.inp OK ( 0.06 sec)
c_32_UB12.inp OK ( 0.06 sec)
c_3_Te.inp OK ( 0.02 sec)
c_4_PbZrO3.inp OK ( 0.03 sec)
c_5_AgAuTe4.inp OK ( 0.04 sec)
c_5_AlCl3.inp OK ( 0.04 sec)
c_5_AsCu3S4.inp OK ( 0.06 sec)
c_5_aSe.inp OK ( 0.12 sec)
c_5_AsGa.inp OK ( 0.03 sec)
c_5_AsK3S4.inp OK ( 0.09 sec)
c_5_Au5Mn2.inp OK ( 0.04 sec)
c_5_AuTe2.inp OK ( 0.06 sec)
c_5_B2Pd5.inp OK ( 0.06 sec)
c_5_bSe.inp OK ( 0.05 sec)
c_5_CdTe.inp OK ( 0.02 sec)
c_5_CeNiC2.inp OK ( 0.04 sec)
c_5_CuO.inp OK ( 0.03 sec)
c_5_FeCaSi2O6.inp OK ( 0.09 sec)
c_5_GeS2.inp OK ( 0.05 sec)
c_5_HgBr2.inp OK ( 0.03 sec)
c_5_KClO3.inp OK ( 0.04 sec)
c_5_NiTi.inp OK ( 0.03 sec)
c_5_O2.inp OK ( 0.02 sec)
c_5_P84.inp OK ( 0.44 sec)
c_5_PdSn2.inp OK ( 0.04 sec)
c_5_Pu.inp OK ( 0.04 sec)
c_5_ZrO2.inp OK ( 0.04 sec)
c_7_AgZn.inp OK ( 0.04 sec)
c_7_BiI3.inp OK ( 0.03 sec)
c_7_cubane.inp OK ( 0.06 sec)
c_7_FeTiO3.inp OK ( 0.06 sec)
c_7_PdAl.inp OK ( 0.13 sec)
c_8_AlF3.inp OK ( 0.04 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-sym-4 (103 of 168) done in 14.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-sym-2 (104 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-sym-2
c_17_PtS.inp OK ( 0.03 sec)
c_17_rutile.inp OK ( 0.04 sec)
c_17_sCrFe.inp OK ( 0.19 sec)
c_17_SeTl.inp OK ( 0.03 sec)
c_17_Si2U3.inp OK ( 0.04 sec)
c_17_SiU3.inp OK ( 0.03 sec)
c_17_TCC.inp OK ( 0.04 sec)
c_17_ThH2.inp OK ( 0.02 sec)
c_17_V4Zn5.inp OK ( 0.06 sec)
c_17_zircon.inp OK ( 0.06 sec)
c_1_AsKSe2.inp OK ( 0.05 sec)
c_1_FeS2.inp OK ( 0.05 sec)
c_21_bainite.inp OK ( 0.04 sec)
c_21_bquartz.inp OK ( 0.04 sec)
c_21_CrSi2.inp OK ( 0.03 sec)
c_21_Mg2Ni.inp OK ( 0.05 sec)
c_22_Al5C3N.inp OK ( 0.07 sec)
c_22_bgraphite.inp OK ( 0.03 sec)
c_22_BN.inp OK ( 0.03 sec)
c_22_moissanite4.inp OK ( 0.04 sec)
c_22_moissanite6.inp OK ( 0.05 sec)
c_22_wurzite.inp OK ( 0.03 sec)
c_23_calcite.inp OK ( 0.04 sec)
c_23_Fe2P.inp OK ( 0.04 sec)
c_23_KAgCN2.inp OK ( 0.09 sec)
c_24_aLa.inp OK ( 0.02 sec)
c_24_AlB4Mg.inp OK ( 0.05 sec)
c_24_AlCCr2.inp OK ( 0.05 sec)
c_24_AlN3Ti4.inp OK ( 0.08 sec)
c_24_AsTi.inp OK ( 0.04 sec)
c_24_BNk.inp OK ( 0.03 sec)
c_24_CaCu5.inp OK ( 0.03 sec)
c_24_CaIn2.inp OK ( 0.02 sec)
c_24_CMo.inp OK ( 0.05 sec)
c_24_CoSn.inp OK ( 0.03 sec)
c_24_Ctb.inp OK ( 0.03 sec)
c_24_Cu2Te.inp OK ( 0.03 sec)
c_24_CuS.inp OK ( 0.04 sec)
c_24_graphite.inp OK ( 0.03 sec)
c_24_hcpA3.inp OK ( 0.01 sec)
c_24_idealo.inp OK ( 0.03 sec)
c_24_InNi2.inp OK ( 0.03 sec)
c_24_lavesC14.inp OK ( 0.04 sec)
c_24_lavesC36.inp OK ( 0.08 sec)
c_24_Li3N.inp OK ( 0.02 sec)
c_24_LiBC.inp OK ( 0.04 sec)
c_24_londsalite.inp OK ( 0.03 sec)
c_24_MoS2.inp OK ( 0.03 sec)
c_24_Na3As.inp OK ( 0.03 sec)
c_24_Ni3Sn.inp OK ( 0.04 sec)
c_24_NiAs.inp OK ( 0.03 sec)
c_24_sHex.inp OK ( 0.01 sec)
c_24_tridymite.inp OK ( 0.04 sec)
c_24_W2B5.inp OK ( 0.06 sec)
c_25_AgAuSe.inp OK ( 0.05 sec)
c_25_AlPS4.inp OK ( 0.05 sec)
c_25_BaS3.inp OK ( 0.05 sec)
c_27_aIrV.inp OK ( 0.03 sec)
c_27_aNp.inp OK ( 0.03 sec)
c_27_aS.inp OK ( 0.09 sec)
c_27_aU.inp OK ( 0.02 sec)
c_27_bP.inp OK ( 0.02 sec)
c_27_C3Cr7.inp OK ( 0.18 sec)
c_27_CaCl2.inp OK ( 0.03 sec)
c_27_CaTiO3.inp OK ( 0.08 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-sym-2 (104 of 168) done in 12.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-rtp-2 (105 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-rtp-2
H2-emd_CN.inp OK ( 1.25 sec)
H2-emd_EM.inp OK ( 1.38 sec)
H2-emd_ETRS_PADE.inp OK ( 1.39 sec)
H2-rtp_CN.inp OK ( 1.27 sec)
H2-rtp_ETRS_PADE.inp OK ( 1.28 sec)
H2-emd_restart.inp OK ( 1.39 sec)
H2-emd_restart-1.inp OK ( 0.78 sec)
H2-rtp_restart.inp OK ( 1.27 sec)
H2-rtp_restart-1.inp OK ( 0.66 sec)
H2-rtp-efield.inp OK ( 2.18 sec)
H2-emd-efield.inp OK ( 2.86 sec)
H2-rtp_ETRS_ARNOLDI.inp OK ( 1.24 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-rtp-2 (105 of 168) done in 20.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/MC/regtest (106 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/MC/regtest
MC_QS.inp OK ( 5.11 sec)
GEMC_NpT_box1.inp OK ( 1.20 sec)
GEMC_NVT_box1.inp OK ( 1.15 sec)
GEMC_swap_box1.inp OK ( 2.00 sec)
canonical.inp OK ( 0.13 sec)
canonical_bias.inp OK ( 0.31 sec)
virial.inp OK ( 0.29 sec)
hmc.inp OK ( 17.57 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/MC/regtest (106 of 168) done in 31.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-sym-3 (107 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-sym-3
c_27_CdPt3.inp OK ( 0.03 sec)
c_27_CdSb.inp OK ( 0.04 sec)
c_27_Cementite.inp OK ( 0.07 sec)
c_27_CNCl.inp OK ( 0.03 sec)
c_27_Co2Si.inp OK ( 0.06 sec)
c_27_CrB.inp OK ( 0.03 sec)
c_27_Cu3Sb.inp OK ( 0.04 sec)
c_27_CuSbS2.inp OK ( 0.06 sec)
c_27_CuTe.inp OK ( 0.02 sec)
c_27_Fe2C.inp OK ( 0.04 sec)
c_27_FeB.inp OK ( 0.04 sec)
c_27_FeS2.inp OK ( 0.03 sec)
c_27_Ga3Pt5.inp OK ( 0.04 sec)
c_27_GeS.inp OK ( 0.03 sec)
c_27_gPu.inp OK ( 0.02 sec)
c_27_HgCl2.inp OK ( 0.04 sec)
c_27_I2.inp OK ( 0.02 sec)
c_27_KCNS.inp OK ( 0.06 sec)
c_27_MgB2C2.inp OK ( 0.14 sec)
c_27_MgB4.inp OK ( 0.07 sec)
c_27_MnP.inp OK ( 0.04 sec)
c_27_MoPt2.inp OK ( 0.03 sec)
c_27_PbCl2.inp OK ( 0.04 sec)
c_27_PtSn4.inp OK ( 0.03 sec)
c_27_ReSi2.inp OK ( 0.03 sec)
c_27_Sb2O3.inp OK ( 0.06 sec)
c_27_Sb2S3.inp OK ( 0.06 sec)
c_27_sGa.inp OK ( 0.02 sec)
c_27_SnS.inp OK ( 0.03 sec)
c_27_SSi2.inp OK ( 0.03 sec)
c_27_TiO2.inp OK ( 0.08 sec)
c_27_TiS2.inp OK ( 0.04 sec)
c_27_TlF.inp OK ( 0.02 sec)
c_28_aHg.inp OK ( 0.01 sec)
c_28_arsenic.inp OK ( 0.02 sec)
c_28_bPo.inp OK ( 0.01 sec)
c_28_CO.inp OK ( 0.03 sec)
c_28_corundum.inp OK ( 0.05 sec)
c_28_CoU.inp OK ( 0.03 sec)
c_28_CuPt.inp OK ( 0.03 sec)
c_28_Ga4Ni.inp OK ( 0.06 sec)
c_28_NH3.inp OK ( 0.06 sec)
c_28_NiSSb.inp OK ( 0.06 sec)
c_29_Al12W.inp OK ( 0.05 sec)
c_29_aN2.inp OK ( 0.02 sec)
c_29_BC8.inp OK ( 0.03 sec)
c_29_bixbyite.inp OK ( 0.16 sec)
c_29_SC16.inp OK ( 0.05 sec)
c_29_skutterudite.inp OK ( 0.06 sec)
c_2_aPu.inp OK ( 0.06 sec)
c_2_Cf.inp OK ( 0.02 sec)
c_2_P2I4.inp OK ( 0.02 sec)
c_31_aMn.inp OK ( 0.12 sec)
c_31_AsCu3S4.inp OK ( 0.05 sec)
c_31_C3Pu2.inp OK ( 0.07 sec)
c_31_cl16.inp OK ( 0.03 sec)
c_31_Cu5Zn8.inp OK ( 0.08 sec)
c_31_Fe4C.inp OK ( 0.03 sec)
c_31_MgAgAs.inp OK ( 0.04 sec)
c_31_MgSnCu4.inp OK ( 0.04 sec)
c_31_SiF4.inp OK ( 0.03 sec)
c_31_sulvanite.inp OK ( 0.05 sec)
c_31_zincblende.inp OK ( 0.02 sec)
c_32_Ag2O.inp OK ( 0.03 sec)
c_32_aPo.inp OK ( 0.01 sec)
c_32_aReO3.inp OK ( 0.03 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-sym-3 (107 of 168) done in 12.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/LIBTEST (108 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/LIBTEST
test_01.inp OK ( 7.99 sec)
test_02.inp OK ( 1.42 sec)
test_pw.inp OK ( 0.14 sec)
test_pw_02.inp OK ( 0.00 sec)
test_pw_03.inp OK ( 0.00 sec)
test_pw_04.inp OK ( 1.80 sec)
test_pw_05.inp OK ( 0.01 sec)
test_cp_fm_gemm_01.inp OK ( 0.17 sec)
test_cp_fm_gemm_02.inp OK ( 0.20 sec)
eig.inp OK ( 0.01 sec)
dbcsr_ctype.inp OK ( 0.46 sec)
dbcsr_mm_blas.inp OK ( 0.11 sec)
dbcsr_subcomm.inp OK ( 0.04 sec)
dbcsr_multistack.inp OK ( 0.52 sec)
dbcsr_types.inp OK ( 0.45 sec)
dbcsr_blocks_01.inp OK ( 0.95 sec)
dbcsr_blocks_02.inp OK ( 0.56 sec)
dbcsr_blocks_03.inp OK ( 0.43 sec)
dbcsr_blocks_04.inp OK ( 0.47 sec)
dbcsr_blocks_05.inp OK ( 0.42 sec)
dbcsr_types_01.inp OK ( 0.31 sec)
dbcsr_types_02.inp OK ( 0.31 sec)
dbcsr_types_03.inp OK ( 0.31 sec)
dbcsr_types_04.inp OK ( 0.31 sec)
dbcsr_types_05.inp OK ( 0.30 sec)
dbcsr_io_1.inp OK ( 0.11 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/LIBTEST (108 of 168) done in 23.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-sym-5 (109 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-sym-5
c_8_aquartz.inp OK ( 0.04 sec)
c_8_Fe2P.inp OK ( 0.04 sec)
c_8_gSe.inp OK ( 0.01 sec)
c_8_Ni3S2.inp OK ( 0.03 sec)
c_9_LiNbO3.inp OK ( 0.05 sec)
c_9_moissanite.inp OK ( 0.04 sec)
c_9_NiS.inp OK ( 0.04 sec)
c_s24_CrCl3.inp OK ( 0.08 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 ( 0.02 sec)
G_C3.inp OK ( 0.02 sec)
G_C3v.inp OK ( 0.02 sec)
G_C4h.inp OK ( 0.01 sec)
G_C4.inp OK ( 0.02 sec)
G_C4v.inp OK ( 0.01 sec)
G_C5h.inp OK ( 0.02 sec)
G_C5.inp OK ( 0.02 sec)
G_C5v.inp OK ( 0.01 sec)
G_C6h.inp OK ( 0.01 sec)
G_C6.inp OK ( 0.02 sec)
G_C6v.inp OK ( 0.02 sec)
G_C7h.inp OK ( 0.02 sec)
G_C7.inp OK ( 0.02 sec)
G_C7v.inp OK ( 0.02 sec)
G_C8h.inp OK ( 0.02 sec)
G_C8.inp OK ( 0.02 sec)
G_C8v.inp OK ( 0.02 sec)
G_Ci.inp OK ( 0.02 sec)
G_Cinfv.inp OK ( 0.02 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 ( 0.02 sec)
G_D4h.inp OK ( 0.02 sec)
G_D4.inp OK ( 0.01 sec)
G_D5d.inp OK ( 0.01 sec)
G_D5h.inp OK ( 0.02 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 ( 0.02 sec)
G_D8.inp OK ( 0.02 sec)
G_Dinfh.inp OK ( 0.02 sec)
G_Ih.inp OK ( 0.02 sec)
G_I.inp OK ( 0.09 sec)
G_Kh.inp OK ( 0.01 sec)
G_Oh.inp OK ( 0.01 sec)
G_O.inp OK ( 0.02 sec)
G_S4.inp OK ( 0.01 sec)
G_S6.inp OK ( 0.02 sec)
G_S8.inp OK ( 0.02 sec)
G_Td.inp OK ( 0.01 sec)
G_Th.inp OK ( 0.02 sec)
G_T.inp OK ( 0.02 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-sym-5 (109 of 168) done in 11.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-mp2-2 (110 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-mp2-2
Ne2.inp RUNTIME FAIL
H2O-02.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-mp2-2 (110 of 168) done in 4.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-2 (111 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-2
H2O-32_ewald.inp OK ( 0.31 sec)
H2O-32_PME.inp OK ( 0.36 sec)
H2O-32_SPME.inp OK ( 0.32 sec)
H2O-32_SPME_avg2.inp OK ( 0.09 sec)
H2O-32_SPME_res_1.inp OK ( 0.10 sec)
H2O-32_SPME_res_2.inp OK ( 0.10 sec)
H2O-32_SPME_res_3.inp OK ( 0.10 sec)
H2O-32_SPME_res_4.inp OK ( 0.10 sec)
H2O-32_NPT.inp OK ( 0.29 sec)
H2O-32_NPT_res_1.inp OK ( 0.12 sec)
H2O-32_NPT_res_2.inp OK ( 0.49 sec)
H2O-32_NPT_res_3.inp OK ( 0.10 sec)
H2O-32_NPT_res_4.inp OK ( 0.10 sec)
H2O-32_NPT_res_5.inp OK ( 0.26 sec)
water_IPBV.inp OK ( 0.79 sec)
water_IPBV_flex.inp OK ( 0.62 sec)
sod.inp OK ( 0.24 sec)
sod2.inp OK ( 0.25 sec)
H2O-32_SPME_fixed.inp OK ( 0.82 sec)
H2O-32_SPME_fixed_mol.inp OK ( 0.82 sec)
nacl_wat.inp OK ( 2.26 sec)
H2O-ST_debug.inp OK ( 4.12 sec)
H2O-32_SPME_fixed_clv.inp OK ( 0.23 sec)
H2O-32_SPME_fixed_cross_clv.inp OK ( 0.24 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-2 (111 of 168) done in 19.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hirschfeld (112 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hirschfeld
htest_1.inp OK ( 0.47 sec)
htest_2.inp OK ( 0.47 sec)
htest_3.inp OK ( 0.53 sec)
htest_4.inp OK ( 0.52 sec)
htest_5.inp OK ( 0.53 sec)
htest_6.inp OK ( 0.67 sec)
htest_7.inp OK ( 0.56 sec)
htest_8.inp OK ( 0.61 sec)
htest_9.inp OK ( 0.77 sec)
hlsd_1.inp OK ( 0.92 sec)
hlsd_2.inp OK ( 1.27 sec)
hlsd_3.inp OK ( 0.92 sec)
hlsd_4.inp OK ( 0.99 sec)
hlsd_5.inp OK ( 1.15 sec)
hlsd_6.inp OK ( 1.07 sec)
hlsd_7.inp OK ( 1.13 sec)
hlsd_8.inp OK ( 1.41 sec)
hlsd_9.inp OK ( 1.33 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hirschfeld (112 of 168) done in 19.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/QS/regtest-4 (113 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/QS/regtest-4
crys_per_qmmm.inp OK ( 2.88 sec)
crys_per_qmmm_anal.inp OK ( 3.10 sec)
crys_per_qmmm_spln.inp OK ( 2.89 sec)
crys_per_qmmm_none.inp OK ( 2.03 sec)
acn-qmmm-re.inp OK ( 1.20 sec)
acn-conn-1.inp OK ( 3.36 sec)
wat_nacl.inp OK ( 4.97 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/QS/regtest-4 (113 of 168) done in 23.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/QS/regtest-gapw (114 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/QS/regtest-gapw
C11H24-qmmmgapwall-gauss-0.inp OK ( 3.64 sec)
C11H24-qmmmgapw-gauss-0.inp OK ( 4.51 sec)
H2O-qmmm-gapw-fdbg.inp OK ( 7.83 sec)
H2O-qmmm-hfx.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/QS/regtest-gapw (114 of 168) done in 18.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-meta (115 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-meta
H2O-IP-meta.inp OK ( 24.28 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-meta (115 of 168) done in 26.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/NEB/regtest-4 (116 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/NEB/regtest-4
NEB-MIXED.inp OK ( 3.79 sec)
2gly_IT-NEB-CV.inp OK ( 6.23 sec)
2gly_IT-NEB-CV-res.inp OK ( 2.20 sec)
UO2-2x2x2-CI-NEB-core-shell.inp OK ( 8.26 sec)
UO2-2x2x2-CI-NEB-core-shell-res.inp OK ( 7.12 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/NEB/regtest-4 (116 of 168) done in 30.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-14 (117 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-14
argon-nve.inp OK ( 1.81 sec)
argon-nose.inp OK ( 1.97 sec)
argon-csvr.inp OK ( 1.89 sec)
argon-gle.inp OK ( 1.98 sec)
argon-gle_r.inp OK ( 1.97 sec)
water_mm3.inp OK ( 0.01 sec)
lamol.inp OK ( 3.79 sec)
imp_test_11.inp OK ( 0.01 sec)
imp_test_12.inp OK ( 0.03 sec)
imp_test_21.inp OK ( 0.01 sec)
imp_test_22.inp OK ( 0.01 sec)
opbend_test.inp OK ( 0.03 sec)
11_exvdw_12_exei.inp OK ( 0.02 sec)
11_exvdw_11_exei.inp OK ( 0.02 sec)
12_exvdw_12_exei.inp OK ( 0.02 sec)
12_exvdw_12_exei_list_1.inp OK ( 0.02 sec)
12_exvdw_12_exei_list_1_check.inp OK ( 0.02 sec)
12_exvdw_12_exei_list_2.inp OK ( 0.02 sec)
12_exvdw_12_exei_list_2_c.inp OK ( 0.02 sec)
12_exvdw_12_exei_list_empty.inp OK ( 0.02 sec)
H2O-1-fues.inp OK ( 0.03 sec)
ignore.inp OK ( 0.07 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-14 (117 of 168) done in 18.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-1-1 (118 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-1-1
Si_1000.inp OK ( 0.21 sec)
pot_input.inp OK ( 0.05 sec)
pot_bond.inp OK ( 0.07 sec)
pot_bend.inp OK ( 0.07 sec)
pot_ub.inp OK ( 0.06 sec)
pot_tor.inp OK ( 0.07 sec)
pot_onfo.inp OK ( 0.07 sec)
pot_onfo_elec.inp OK ( 0.07 sec)
gmax.inp OK ( 0.10 sec)
argon_wildcard.inp OK ( 0.21 sec)
argon_muc.inp OK ( 3.16 sec)
argon_muc-r.inp OK ( 3.17 sec)
argon.inp OK ( 1.78 sec)
argon_npt.inp OK ( 0.53 sec)
water_1.inp OK ( 1.23 sec)
water_1_res_1.inp OK ( 0.16 sec)
water_1_res_2.inp OK ( 0.15 sec)
water_1_res_3.inp OK ( 0.12 sec)
water_2.inp OK ( 0.81 sec)
water_2_rescaleF.inp OK ( 0.83 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-1-1 (118 of 168) done in 18.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/EP (119 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/EP
Ar-ep.inp OK ( 2.90 sec)
Ar2.inp OK ( 8.06 sec)
3H2O-ep.inp OK ( 7.80 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/EP (119 of 168) done in 20.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/DFTB/regtest-nonscc (120 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/DFTB/regtest-nonscc
ch2o-1.inp OK ( 0.09 sec)
ch2o-2.inp OK ( 0.14 sec)
ch2o-3.inp OK ( 0.16 sec)
ch2o-r.inp OK ( 0.15 sec)
h2-1.inp OK ( 0.03 sec)
h2-2.inp OK ( 0.03 sec)
h2-3.inp OK ( 0.06 sec)
h2-4.inp OK ( 0.11 sec)
h2o-32_1.inp OK ( 1.08 sec)
h2o-32_2.inp OK ( 1.09 sec)
h2o-32_3.inp OK ( 0.75 sec)
h2o-32_4.inp OK ( 5.55 sec)
MoS.inp OK ( 0.33 sec)
n2.inp OK ( 0.51 sec)
s2.inp OK ( 0.15 sec)
ch2o_atprop.inp OK ( 0.09 sec)
MoS_atprop.inp OK ( 0.33 sec)
h2o-32_atprop.inp OK ( 1.12 sec)
co2_1.inp OK ( 0.05 sec)
co2_2.inp OK ( 0.05 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/DFTB/regtest-nonscc (120 of 168) done in 17.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ot-refine (121 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ot-refine
h2o_ot_refine_1.inp OK ( 1.03 sec)
h2o_ot_refine_2.inp OK ( 1.02 sec)
h2o_ot_refine_diis_1.inp OK ( 1.19 sec)
h2o_ot_refine_diis_2.inp OK ( 1.21 sec)
o2_ot_refine_1.inp OK ( 1.70 sec)
o2_ot_refine_2.inp OK ( 1.68 sec)
o2_ot_refine_diis_1.inp OK ( 1.96 sec)
o2_ot_refine_diis_2.inp OK ( 1.93 sec)
ethylene_l1_loc.inp OK ( 1.95 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ot-refine (121 of 168) done in 16.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-chi-1 (122 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-chi-1
H2O-chi-gpw-1.inp OK ( 2.84 sec)
H2O-chi-gpw-2.inp OK ( 2.86 sec)
O2-uks-chi-gpw-1.inp OK ( 5.05 sec)
O2-uks-chi-gpw-2.inp OK ( 5.04 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-chi-1 (122 of 168) done in 18.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SE/regtest-3-3 (123 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SE/regtest-3-3
wfn_ex1.inp OK ( 1.99 sec)
wfn_ex2.inp OK ( 1.85 sec)
wfn_ex3.inp OK ( 2.09 sec)
wfn_ex4.inp OK ( 2.38 sec)
H2O-4.inp OK ( 3.16 sec)
LiH.inp OK ( 1.72 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SE/regtest-3-3 (123 of 168) done in 15.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ot-refine-2 (124 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ot-refine-2
h2o_ot_chol_1.inp OK ( 0.34 sec)
h2o_ot_chol_diis_1.inp OK ( 0.42 sec)
h2o_ot_lwdn_1.inp OK ( 0.34 sec)
h2o_ot_lwdn_diis_1.inp OK ( 0.43 sec)
o2_ot_chol_1.inp OK ( 0.42 sec)
o2_ot_chol_diis_1.inp OK ( 0.50 sec)
o2_ot_lwdn_1.inp OK ( 0.42 sec)
o2_ot_lwdn_diis_1.inp OK ( 0.50 sec)
h2o_ot_precond_2.inp OK ( 0.14 sec)
h2o_ot_precond_3.inp OK ( 0.14 sec)
h2o_ot_precond_5.inp OK ( 0.16 sec)
h2o_ot_precond_6.inp OK ( 0.16 sec)
h2o_ot_precond_7.inp OK ( 0.17 sec)
h2o_ot_precond_8.inp OK ( 0.17 sec)
h2o_ot_precond_10.inp OK ( 0.16 sec)
h2o_ot_precond_11.inp OK ( 0.17 sec)
no_ot_precond_2.inp OK ( 0.19 sec)
no_ot_precond_3.inp OK ( 0.19 sec)
no_ot_precond_5.inp OK ( 0.21 sec)
no_ot_precond_6.inp OK ( 0.21 sec)
no_ot_precond_7.inp OK ( 0.23 sec)
no_ot_precond_8.inp OK ( 0.23 sec)
no_ot_precond_10.inp OK ( 0.21 sec)
no_ot_precond_11.inp OK ( 0.21 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ot-refine-2 (124 of 168) done in 12.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/SE/regtest_2 (125 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/SE/regtest_2
nh3_g4x6_excl_mm.inp OK ( 0.62 sec)
nh3_g4x6_excl_qm.inp OK ( 0.70 sec)
water_colv_excl_mm.inp OK ( 0.68 sec)
water_colv_excl_qm.inp OK ( 0.62 sec)
water_fixd_excl_mm.inp OK ( 0.47 sec)
water_fixd_excl_qm.inp OK ( 0.64 sec)
water_g3x3_excl_mm.inp OK ( 0.53 sec)
water_g3x3_excl_qm.inp OK ( 0.61 sec)
Si_tersoff_qmmm.inp OK ( 9.14 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/SE/regtest_2 (125 of 168) done in 16.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-mp2-1 (126 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-mp2-1
H2O-01.inp RUNTIME FAIL
Li.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-mp2-1 (126 of 168) done in 5.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-epr-2 (127 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-epr-2
NO2-EPR-1.inp OK ( 5.76 sec)
NO2-EPR-2.inp OK ( 2.62 sec)
NO2-EPR-3.inp OK ( 3.32 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-epr-2 (127 of 168) done in 13.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-all-electron (128 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-all-electron
H2O-xrd.inp OK ( 2.28 sec)
H2O-rhotot-cube.inp OK ( 3.16 sec)
NO2-rhotot-cube.inp OK ( 7.57 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-all-electron (128 of 168) done in 15.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/DFTB/regtest (129 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/DFTB/regtest
wdim_scc.inp OK ( 0.10 sec)
wdim_nonscc.inp OK ( 0.09 sec)
wdimmc_scc.inp OK ( 0.10 sec)
wdimmc_nonscc.inp OK ( 0.08 sec)
epc_1.inp OK ( 0.12 sec)
epc_2.inp OK ( 0.08 sec)
epc_3.inp OK ( 0.12 sec)
epc_4.inp OK ( 0.14 sec)
fdeb_1.inp OK ( 0.97 sec)
fdeb_2.inp OK ( 0.99 sec)
fdeb_3.inp OK ( 0.79 sec)
fdeb_4.inp OK ( 1.28 sec)
fdeb_5.inp OK ( 0.83 sec)
fdeb_6.inp OK ( 1.26 sec)
fdeb_7.inp OK ( 1.71 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/DFTB/regtest (129 of 168) done in 12.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-10 (130 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-10
ar3_angvel_zero_000.inp OK ( 0.09 sec)
ar3_angvel_zero_001.inp OK ( 0.18 sec)
ar3_angvel_zero_002.inp OK ( 0.09 sec)
water_2_angvel_zero_000.inp OK ( 0.11 sec)
water_2_angvel_zero_001.inp OK ( 0.23 sec)
water_2_angvel_zero_002.inp OK ( 0.10 sec)
nh3-meta-0.inp OK ( 0.64 sec)
nh3-meta-1.inp OK ( 0.64 sec)
nh3-meta-2.inp OK ( 0.61 sec)
nh3-meta-3.inp OK ( 0.64 sec)
nh3-meta-4.inp OK ( 1.23 sec)
c60_pl_pl_angl1_restr.inp OK ( 0.97 sec)
c60_pl_pl_angl2_restr.inp OK ( 0.97 sec)
c60_meta_lagr.inp OK ( 0.24 sec)
2gly_mtd_rp_dp_rmsd.inp OK ( 0.70 sec)
2gly_mtd_rprmsd.inp OK ( 0.69 sec)
2gly_mtd_dprmsd.inp OK ( 0.69 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-10 (130 of 168) done in 13.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-2-1 (131 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-2-1
H2-vib.inp OK ( 9.67 sec)
H2O-2.inp OK ( 1.14 sec)
H2O-3.inp OK ( 1.22 sec)
H2O-4.inp OK ( 1.23 sec)
ZrO.inp OK ( 0.54 sec)
Ar-12.inp OK ( 1.02 sec)
Ar-13.inp OK ( 1.02 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gpw-2-1 (131 of 168) done in 18.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gapw-2 (132 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gapw-2
Li-ROKS.inp OK ( 1.36 sec)
NO2-ROKS.inp OK ( 2.77 sec)
C-levelshift.inp OK ( 1.50 sec)
H2-pbe-restart-run.inp OK ( 6.54 sec)
H2-pbe-restart-rerun.inp OK ( 1.53 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-gapw-2 (132 of 168) done in 16.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-8 (133 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-8
G87.inp OK ( 2.73 sec)
G87_2.inp OK ( 2.72 sec)
G96.inp OK ( 2.73 sec)
G96_ei_scale.inp OK ( 2.72 sec)
water.inp OK ( 0.76 sec)
water_vel.inp OK ( 0.76 sec)
water_2.inp OK ( 0.76 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-8 (133 of 168) done in 15.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/QS/regtest-2-swave (134 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/QS/regtest-2-swave
H2O-qmmm-gauss-14-geep-2.inp OK ( 0.40 sec)
H2O-qmmm-gauss-14-geep-3.inp OK ( 0.41 sec)
H2O-qmmm-gauss-14-geep-4.inp OK ( 0.41 sec)
H2O-qmmm-gauss-14-geep-5.inp OK ( 0.41 sec)
H2O-qmmm-gauss-14-geep-6.inp OK ( 0.42 sec)
H2O-qmmm-gauss-14-geep-7.inp OK ( 0.42 sec)
H2O-qmmm-gauss-14-geep-8.inp OK ( 0.43 sec)
H2O-qmmm-gauss-14-geep-9.inp OK ( 0.43 sec)
H2O-qmmm-gauss-14-geep-10.inp OK ( 0.43 sec)
H2O-qmmm-gauss-14-geep-11.inp OK ( 0.44 sec)
H2O-qmmm-gauss-14-geep-12.inp OK ( 0.44 sec)
H2O-qmmm-gauss-14-geep-13.inp OK ( 0.45 sec)
H2O-qmmm-gauss-14-geep-14.inp OK ( 0.45 sec)
H2O-qmmm-gauss-14-geep-15.inp OK ( 0.46 sec)
H2O-qmmm-gauss-14-geep-16.inp OK ( 0.46 sec)
H2O-qmmm-gauss-14-geep-17.inp OK ( 0.47 sec)
H2O-qmmm-gauss-14-geep-18.inp OK ( 0.50 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/QS/regtest-2-swave (134 of 168) done in 12.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/QS/regtest-2-erf (135 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/QS/regtest-2-erf
H2O-qmmm-gauss-14-geep-2.inp OK ( 0.40 sec)
H2O-qmmm-gauss-14-geep-3.inp OK ( 0.41 sec)
H2O-qmmm-gauss-14-geep-4.inp OK ( 0.41 sec)
H2O-qmmm-gauss-14-geep-5.inp OK ( 0.41 sec)
H2O-qmmm-gauss-14-geep-6.inp OK ( 0.42 sec)
H2O-qmmm-gauss-14-geep-7.inp OK ( 0.42 sec)
H2O-qmmm-gauss-14-geep-8.inp OK ( 0.42 sec)
H2O-qmmm-gauss-14-geep-9.inp OK ( 0.44 sec)
H2O-qmmm-gauss-14-geep-10.inp OK ( 0.44 sec)
H2O-qmmm-gauss-14-geep-11.inp OK ( 0.44 sec)
H2O-qmmm-gauss-14-geep-12.inp OK ( 0.45 sec)
H2O-qmmm-gauss-14-geep-13.inp OK ( 0.46 sec)
H2O-qmmm-gauss-14-geep-14.inp OK ( 0.45 sec)
H2O-qmmm-gauss-14-geep-15.inp OK ( 0.46 sec)
H2O-qmmm-gauss-14-geep-16.inp OK ( 0.46 sec)
H2O-qmmm-gauss-14-geep-17.inp OK ( 0.47 sec)
H2O-qmmm-gauss-14-geep-18.inp OK ( 0.48 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QMMM/QS/regtest-2-erf (135 of 168) done in 11.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/TMC/regtest (136 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/TMC/regtest
TMC_walltime.inp OK ( 0.00 sec)
TMC_1pot_H2ONH4.inp OK ( 0.00 sec)
TMC_prot_reorder.inp OK ( 0.01 sec)
TMC_atom_swap_test.inp OK ( 0.00 sec)
TMC_PT.inp OK ( 0.00 sec)
TMC_NPT.inp OK ( 0.00 sec)
TMC_NPT_2pot.inp OK ( 0.00 sec)
TMC_NPT_2pot_2.inp OK ( 0.00 sec)
TMC_NPT_2pot_PT.inp OK ( 0.00 sec)
TMC_sub_box.inp OK ( 0.00 sec)
TMC_test_restart_0.inp OK ( 0.00 sec)
TMC_test_restart_1.inp OK ( 0.00 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/TMC/regtest (136 of 168) done in 3.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-rtp-1 (137 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-rtp-1
H2plus-rtp.inp OK ( 2.08 sec)
H2plus-rtp-1.inp OK ( 1.07 sec)
H2-rtp.inp OK ( 1.27 sec)
H2-emd.inp OK ( 1.39 sec)
H2plus-emd-1.inp OK ( 1.43 sec)
H2plus-emd.inp OK ( 2.10 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-rtp-1 (137 of 168) done in 11.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ot-refine-3 (138 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ot-refine-3
h2o_ot_lwdn_on_the_fly_l1.inp OK ( 0.57 sec)
h2o_ot_poly_on_the_fly_l1.inp OK ( 0.61 sec)
o2_ot_lwdn_on_the_fly_l1.inp OK ( 0.83 sec)
o2_ot_poly_on_the_fly_l1.inp OK ( 0.83 sec)
h2o_ot_refine_3.inp OK ( 0.37 sec)
h2o_ot_refine_4.inp OK ( 0.37 sec)
o2_ot_refine_3.inp OK ( 0.50 sec)
o2_ot_refine_4.inp OK ( 0.45 sec)
h2o_ot_precond_1_mp.inp OK ( 0.19 sec)
h2o_ot_precond_2_mp.inp OK ( 0.15 sec)
h2o_ot_precond_3_mp.inp OK ( 0.20 sec)
h2o_ot_precond_4_mp.inp OK ( 0.16 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-ot-refine-3 (138 of 168) done in 9.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nmr-3 (139 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nmr-3
ch2o-nmr-nics-1.inp OK ( 5.63 sec)
h2o-nmr-nics-1.inp OK ( 3.06 sec)
no-gapw-nics.inp OK ( 1.48 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nmr-3 (139 of 168) done in 11.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hybrid-1 (140 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hybrid-1
H2O-hybrid-bhandh.inp RUNTIME FAIL
H2O-hybrid-bhandhlyp.inp RUNTIME FAIL
H2O-hybrid-pbe0.inp RUNTIME FAIL
H2O-hybrid-b3lyp.inp RUNTIME FAIL
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-hybrid-1 (140 of 168) done in 7.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-dft-vdw-corr-1 (141 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-dft-vdw-corr-1
ch4-ch4-gpw-vdw.inp OK ( 3.29 sec)
dftd2_t1.inp OK ( 0.37 sec)
dftd2_t2.inp OK ( 0.05 sec)
dftd2_t3.inp OK ( 0.05 sec)
dftd2_t4.inp OK ( 2.92 sec)
dftd3_t1.inp OK ( 0.48 sec)
dftd3_t2.inp OK ( 0.15 sec)
dftd3_t3.inp OK ( 0.35 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-dft-vdw-corr-1 (141 of 168) done in 10.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-p-efield (142 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-p-efield
H2O-field-gopt.inp OK ( 2.72 sec)
H2O-field-gopt-lsd.inp OK ( 4.76 sec)
H2O-field.inp OK ( 0.70 sec)
H2O-field-lsd.inp OK ( 1.28 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-p-efield (142 of 168) done in 11.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-gauss (143 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-gauss
gsscs-gsscs.inp OK ( 0.01 sec)
gss-gsscs.inp OK ( 0.01 sec)
gss-gss.inp OK ( 0.01 sec)
gss-pntcs.inp OK ( 0.01 sec)
pntcs-gsscs.inp OK ( 0.01 sec)
pntcs-pntcs.inp OK ( 0.01 sec)
pnt-gsscs.inp OK ( 0.01 sec)
pnt-gss.inp OK ( 0.01 sec)
pnt-pntcs.inp OK ( 0.01 sec)
pnt-pnt.inp OK ( 0.01 sec)
gcd.gcd.inp OK ( 0.01 sec)
gcd.pcd.inp OK ( 0.01 sec)
gc_.gcd.inp OK ( 0.01 sec)
gc_.gq_.inp OK ( 0.01 sec)
gc_.pcd.inp OK ( 0.01 sec)
g_d.g_d.inp OK ( 0.01 sec)
g_d.p_d.inp OK ( 0.01 sec)
pcd.gcd.inp OK ( 0.01 sec)
pcd.pcd.inp OK ( 0.01 sec)
pc_.gcd.inp OK ( 0.01 sec)
pc_.gq_.inp OK ( 0.01 sec)
pc_.pcd.inp OK ( 0.01 sec)
pc_.pq_.inp OK ( 0.01 sec)
p_d.g_d.inp OK ( 0.01 sec)
p_d.p_d.inp OK ( 0.01 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-gauss (143 of 168) done in 6.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/FE/regtest-1 (144 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/FE/regtest-1
Solv_alch_chng.inp OK ( 5.78 sec)
Solv_alch_chng_dist.inp OK ( 5.79 sec)
Solv_alch_chng_simpl.inp OK ( 5.77 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/FE/regtest-1 (144 of 168) done in 19.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-9 (145 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-9
H2O-32_NVT_CSVR_globF.inp OK ( 0.42 sec)
H2O-32_NVT_CSVR_glob.inp OK ( 0.30 sec)
H2O-32_NVT_CSVR_globR.inp OK ( 0.24 sec)
H2O-32_NVT_CSVR_massF.inp OK ( 0.43 sec)
H2O-32_NVT_CSVR_mass.inp OK ( 0.41 sec)
H2O-32_NVT_CSVR_massR.inp OK ( 0.27 sec)
H2O-32_NVT_CSVR_molF.inp OK ( 0.44 sec)
H2O-32_NVT_CSVR_mol.inp OK ( 0.31 sec)
H2O-32_NVT_CSVR_molR.inp OK ( 0.24 sec)
H2O-32_NPT_CVSR.inp OK ( 0.34 sec)
H2O-32_NPT_CVSR_R.inp OK ( 0.25 sec)
H2O-32_NPT_CVSR_NOSE.inp OK ( 0.34 sec)
H2O-32_NPT_CVSR_NOSE_R.inp OK ( 0.25 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-9 (145 of 168) done in 7.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-spin-spin-1 (146 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-spin-spin-1
ch4-gapw-issc-1.inp OK ( 0.91 sec)
ch4-gapw-issc-2.inp OK ( 1.00 sec)
no-gapw-issc-1.inp OK ( 1.04 sec)
nh3-issc-op-1.inp OK ( 0.54 sec)
ch4-gapw-issc-pso-1.inp OK ( 0.91 sec)
he-polar-1.inp OK ( 0.30 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-spin-spin-1 (146 of 168) done in 6.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/NEB/regtest-2 (147 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/NEB/regtest-2
2gly_DIIS-OEP-NEB.inp OK ( 1.48 sec)
2gly_DIIS-NEB.inp OK ( 1.40 sec)
2gly_DIIS-SD-NEB.inp OK ( 0.95 sec)
2gly_DIIS-SD-2.inp OK ( 1.36 sec)
2gly_DIIS-DNEB.inp OK ( 1.63 sec)
2gly_DIIS-SM.inp OK ( 1.41 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/NEB/regtest-2 (147 of 168) done in 11.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-13 (148 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-13
pc-222.inp OK ( 7.30 sec)
check_ex_14.inp OK ( 0.06 sec)
test_ex_14.inp OK ( 0.06 sec)
si_muc_cell_opt.inp OK ( 0.07 sec)
H2O2_auto_excl.inp OK ( 0.01 sec)
H2O2_topo_excl.inp OK ( 0.01 sec)
SF6_auto_excl.inp OK ( 0.01 sec)
SF6_topo_excl.inp OK ( 0.01 sec)
Pt_1H2O_eam_tersoff.inp OK ( 0.04 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-13 (148 of 168) done in 10.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/FARMING/regtest-1 (149 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/FARMING/regtest-1
farming-1.inp OK ( 0.76 sec)
farming-2.inp OK ( 0.74 sec)
farming-3.inp OK ( 0.74 sec)
farming-4.inp OK ( 0.74 sec)
farming-5.inp OK ( 0.81 sec)
farming-6.inp OK ( 0.66 sec)
farming-7.inp OK ( 0.73 sec)
farming-8.inp OK ( 0.73 sec)
farming-9.inp OK ( 0.17 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/FARMING/regtest-1 (149 of 168) done in 8.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nmr-2 (150 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nmr-2
He_nmr_full.inp OK ( 6.30 sec)
he2_bug_disp.inp OK ( 1.20 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-nmr-2 (150 of 168) done in 9.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-md-lgvregion (151 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-md-lgvregion
langevin_regions-1.inp OK ( 1.85 sec)
langevin_regions-2.inp OK ( 1.84 sec)
langevin_regions-3.inp OK ( 1.84 sec)
langevin_regions-4.inp OK ( 1.90 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-md-lgvregion (151 of 168) done in 9.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-11 (152 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-11
H2O-32_NVT_CSVR_gen1.inp OK ( 0.24 sec)
H2O-32_NVT_CSVR_gen2.inp OK ( 0.23 sec)
H2O-32_NVT_CSVR_gen3.inp OK ( 0.23 sec)
H2O-32_NVT_NOSE_gen_noCNS0.inp OK ( 0.23 sec)
H2O-32_NVT_CSVR_gen_noCNS1.inp OK ( 0.30 sec)
H2O-32_NVT_CSVR_gen_noCNS1_R.inp OK ( 0.23 sec)
H2O-32_NVT_CSVR_gen_noCNS2.inp OK ( 0.29 sec)
H2O-32_NVT_CSVR_gen_noCNS2_R.inp OK ( 0.23 sec)
H2O-32_NVT_NOSE_gen_noCNS1.inp OK ( 0.29 sec)
H2O-32_NVT_NOSE_gen_noCNS1_R.inp OK ( 0.23 sec)
H2O-32_NVT_NOSE_gen_noCNS2.inp OK ( 0.34 sec)
H2O-32_NVT_NOSE_gen_noCNS2_R.inp OK ( 0.25 sec)
H2O-32_NVT_CSVR_gen_noCNS3.inp OK ( 0.23 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/Fist/regtest-11 (152 of 168) done in 6.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/TAMC/regtest (153 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/TAMC/regtest
dimer.inp OK ( 6.41 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/TAMC/regtest (153 of 168) done in 8.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS (154 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS
C.inp OK ( 7.07 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS (154 of 168) done in 8.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/NEB/regtest-1 (155 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/NEB/regtest-1
2gly_B-NEB.inp OK ( 1.45 sec)
2gly_CI-NEB.inp OK ( 1.47 sec)
2gly_EB-NEB.inp OK ( 1.46 sec)
2gly_IT-NEB.inp OK ( 1.13 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/NEB/regtest-1 (155 of 168) done in 7.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-polar (156 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-polar
h2o_LRraman.inp OK ( 0.68 sec)
h2o_LRraman_noort.inp OK ( 5.68 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-polar (156 of 168) done in 8.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-optbas (157 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-optbas
H2O-ref.inp OK ( 1.55 sec)
opt-1.inp OK ( 4.05 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-optbas (157 of 168) done in 7.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/FE/regtest-3 (158 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/FE/regtest-3
Solv_alch_chng.inp OK ( 3.76 sec)
Solv_alch_chng_res.inp OK ( 2.54 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/FE/regtest-3 (158 of 168) done in 8.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/TMC/regtest_ana_post_proc (159 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/TMC/regtest_ana_post_proc
TMC_ana_create_traj_without_ana.inp OK ( 0.00 sec)
TMC_ana_density.inp OK ( 0.04 sec)
TMC_ana_G_R.inp OK ( 0.04 sec)
TMC_ana_dip_cl.inp OK ( 0.04 sec)
TMC_ana_deviation.inp OK ( 0.04 sec)
TMC_ana_all.inp OK ( 0.04 sec)
TMC_ana_extend_trajectory.inp OK ( 0.00 sec)
TMC_ana_restart.inp OK ( 0.04 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/TMC/regtest_ana_post_proc (159 of 168) done in 2.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SE/regtest-3-1 (160 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SE/regtest-3-1
H2O-MNDO-2.inp OK ( 0.32 sec)
H-0.inp OK ( 0.05 sec)
H2-0.inp OK ( 0.12 sec)
H2.inp OK ( 0.10 sec)
H2O-MNDO.inp OK ( 0.50 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SE/regtest-3-1 (160 of 168) done in 2.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-properties/resp (161 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-properties/resp
CH3OH_nonperiodic.inp OK ( 0.58 sec)
CH3OH_periodic.inp OK ( 0.48 sec)
graphite.inp OK ( 2.39 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-properties/resp (161 of 168) done in 5.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-lsroks (162 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-lsroks
O2.inp OK ( 2.47 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-lsroks (162 of 168) done in 3.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-linearscaling (163 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-linearscaling
test-shrt.inp OK ( 0.68 sec)
w3-filter.inp OK ( 1.47 sec)
w3-filter-2.inp OK ( 0.57 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/QS/regtest-linearscaling (163 of 168) done in 4.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/TMC/regtest_ana_on_the_fly (164 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/TMC/regtest_ana_on_the_fly
TMC_ana_density.inp OK ( 0.01 sec)
TMC_ana_G_R.inp OK ( 0.00 sec)
TMC_ana_dip_cl.inp OK ( 0.00 sec)
TMC_ana_deviation.inp OK ( 0.00 sec)
TMC_ana_create_traj_without_ana.inp OK ( 0.00 sec)
TMC_ana_start_with_exist_traj.inp OK ( 0.00 sec)
TMC_ana_restart.inp OK ( 0.00 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/TMC/regtest_ana_on_the_fly (164 of 168) done in 2.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SWARM/regtest-glbopt-1 (165 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SWARM/regtest-glbopt-1
LJ10_minhop_1.inp OK ( 0.17 sec)
LJ10_minhop_2.inp OK ( 0.11 sec)
LJ10_mincrawl_1.inp OK ( 0.53 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/SWARM/regtest-glbopt-1 (165 of 168) done in 3.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/FE/regtest-2 (166 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/FE/regtest-2
Solv_alch_chng.inp OK ( 3.65 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/FE/regtest-2 (166 of 168) done in 4.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/optimize_input/regtest-1 (167 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/optimize_input/regtest-1
argon-ref.inp OK ( 0.13 sec)
driver.inp OK ( 0.22 sec)
driver-restart.inp OK ( 0.39 sec)
driver-stride.inp OK ( 0.15 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/optimize_input/regtest-1 (167 of 168) done in 2.00 sec
Starting tests in /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/NEB/regtest-3 (168 of 168)
>>> /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/NEB/regtest-3
2gly_IT-NEB.inp OK ( 1.04 sec)
2gly_IT-NEB-res.inp OK ( 0.96 sec)
<<< /home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/tests/NEB/regtest-3 (168 of 168) done in 4.00 sec
--------------------------------------------------------------------------
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-gpw-1/Ar-ref-3.inp.out
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999999995 0.0000000005
Core density on regular grids: 15.9999999989 -0.0000000011
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 267
*** 15:32:16 WARNING in hfx_energy_potential:integrate_four_center :: The ***
*** Kohn Sham matrix is not 100% occupied. This may result in uncorrect ***
*** Hartree-Fock results. Try to decrease EPS_PGF_ORB and ***
*** EPS_FILTER_MATRIX in the QS section. ***
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B3DD86313B7
#1 0x2B3DD86319CE
#2 0x2B3DD92E614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-gpw-1/Ar-ref-4.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999999995 0.0000000005
Core density on regular grids: 15.9999999989 -0.0000000011
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 267
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B8017F793B7
#1 0x2B8017F799CE
#2 0x2B8018C2E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-gpw-1/Ar-ref-5.inp.out
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999999995 0.0000000005
Core density on regular grids: 15.9999999989 -0.0000000011
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 242
*** 15:32:25 WARNING in hfx_energy_potential:integrate_four_center :: The ***
*** Kohn Sham matrix is not 100% occupied. This may result in uncorrect ***
*** Hartree-Fock results. Try to decrease EPS_PGF_ORB and ***
*** EPS_FILTER_MATRIX in the QS section. ***
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B647CF593B7
#1 0x2B647CF599CE
#2 0x2B647DC0E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-gpw-1/Ar-ref-6.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999999995 0.0000000005
Core density on regular grids: 15.9999999989 -0.0000000011
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 242
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AFFD0D993B7
#1 0x2AFFD0D999CE
#2 0x2AFFD1A4E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/H2O-hfx-1.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0364452618 1.9635547382
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1379031871 -13.1743491966
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999992523
Total charge density (r-space): 0.0000007477
Total Rho_soft + Rho0_soft (g-space): 0.0001939788
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 45
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B0B31B993B7
#1 0x2B0B31B999CE
#2 0x2B0B3284E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/H2O-hfx-2.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
5 5.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0364452618 1.9635547382
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1379031871 -13.1743491966
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999992523
Total charge density (r-space): 0.0000007477
Total Rho_soft + Rho0_soft (g-space): 0.0001939788
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 46
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B635D7E13B7
#1 0x2B635D7E19CE
#2 0x2B635E49614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/H2O-hfx-3.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000
energy_gap : 0.08000000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0168771849 1.9831228151
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -14.7556208857 -12.7724970225
Total Rho_soft + Rho1_hard - Rho1_soft -10.0000010481
Total charge density (r-space): -0.0000010481
Total Rho_soft + Rho0_soft (g-space): 0.0001896903
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 45
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B4A604793B7
#1 0x2B4A604799CE
#2 0x2B4A6112E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/CH-hfx-md.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
3 3.499 0.857
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -5.2420153848 1.7579846152
Core density on regular grids: 7.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -8.8110508781 -7.0530661994
Total Rho_soft + Rho1_hard - Rho1_soft -7.0000000634
Total charge density (r-space): -0.0000000634
Total Rho_soft + Rho0_soft (g-space): -0.0000009551
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 53
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B889F4F13B7
#1 0x2B889F4F19CE
#2 0x2B88A01A614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/CH-hfx-md-2.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
3 3.499 0.857
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -5.2420153848 1.7579846152
Core density on regular grids: 7.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -8.8110508781 -7.0530661994
Total Rho_soft + Rho1_hard - Rho1_soft -7.0000000634
Total charge density (r-space): -0.0000000634
Total Rho_soft + Rho0_soft (g-space): -0.0000009551
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 53
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B285EE313B7
#1 0x2B285EE319CE
#2 0x2B285FAE614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/H2O_pw.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -8.0000003725 -0.0000003725
Core density on regular grids: 7.9999999079 -0.0000000921
Total charge density on r-space grids: -0.0000004646
Total charge density g-space grids: -0.0000004646
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 181
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B77E5AE13B7
#1 0x2B77E5AE19CE
#2 0x2B77E679614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/4H2O-disk.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000
energy_gap : 0.08000000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 40.0000000000
Electronic density on regular grids: -32.6439961108 7.3560038892
Core density on regular grids: 40.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -56.3151903089 -48.9591908171
Total Rho_soft + Rho1_hard - Rho1_soft -39.9999956026
Total charge density (r-space): 0.0000043974
Total Rho_soft + Rho0_soft (g-space): 0.0000043936
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 48
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B2CCCCE13B7
#1 0x2B2CCCCE19CE
#2 0x2B2CCD99614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/4H2O-mix-disk-ram.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000
energy_gap : 0.08000000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 40.0000000000
Electronic density on regular grids: -32.6439961108 7.3560038892
Core density on regular grids: 40.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -56.3151903089 -48.9591908171
Total Rho_soft + Rho1_hard - Rho1_soft -39.9999956026
Total charge density (r-space): 0.0000043974
Total Rho_soft + Rho0_soft (g-space): 0.0000043936
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 48
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AEC28FD93B7
#1 0x2AEC28FD99CE
#2 0x2AEC29C8E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000
energy_gap : 0.08000000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 40.0000000000
Electronic density on regular grids: -32.6439961108 7.3560038892
Core density on regular grids: 40.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -56.3151903089 -48.9591908171
Total Rho_soft + Rho1_hard - Rho1_soft -39.9999956026
Total charge density (r-space): 0.0000043974
Total Rho_soft + Rho0_soft (g-space): 0.0000043936
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 48
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B7B0FC213B7
#1 0x2B7B0FC219CE
#2 0x2B7B108D614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/H2O-hfx-emd.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: T
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999898 0.0000000102
Core density on regular grids: 7.9999999998 -0.0000000002
Total charge density on r-space grids: 0.0000000099
Total charge density g-space grids: 0.0000000099
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 84
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B43C55D13B7
#1 0x2B43C55D19CE
#2 0x2B43C628614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/H2O-hfx-emd-restart.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: T
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999898 0.0000000102
Core density on regular grids: 7.9999999998 -0.0000000002
Total charge density on r-space grids: 0.0000000099
Total charge density g-space grids: 0.0000000099
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 84
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B820F1093B7
#1 0x2B820F1099CE
#2 0x2B820FDBE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/H2O-hfx-atprop.inp.out
Potential Energy :: -0.897409489620
Virial (-V/T) :: 1.889244348347
Core Energy :: -0.478923189740
XC Energy :: -0.248206713182
Coulomb Energy :: 0.304730165431
Total Pseudopotential Energy :: -0.971460622099
Local Pseudopotential Energy :: -0.971460622099
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.175276802303
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.193019 -5.252324
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999939 0.0000000061
Core density on regular grids: 7.9999999998 -0.0000000002
Total charge density on r-space grids: 0.0000000059
Total charge density g-space grids: 0.0000000059
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 94
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AFBE4CC13B7
#1 0x2AFBE4CC19CE
#2 0x2AFBE597614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/H2O-hfx-ls-emd.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: T
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9996582910 0.0003417090
Core density on regular grids: 8.0002154790 0.0002154790
Total charge density on r-space grids: 0.0005571880
Total charge density g-space grids: 0.0005571880
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 43
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B97468E93B7
#1 0x2B97468E99CE
#2 0x2B974759E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/H2O-hfx-ls-rtp.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: T
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9996582910 0.0003417090
Core density on regular grids: 8.0002154790 0.0002154790
Total charge density on r-space grids: 0.0005571880
Total charge density g-space grids: 0.0005571880
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 43
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AB6505213B7
#1 0x2AB6505219CE
#2 0x2AB6511D614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/H2O-hfx-ls-rtp-bch.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: T
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9996582910 0.0003417090
Core density on regular grids: 8.0002154790 0.0002154790
Total charge density on r-space grids: 0.0005571880
Total charge density g-space grids: 0.0005571880
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 43
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B00C9CE93B7
#1 0x2B00C9CE99CE
#2 0x2B00CA99E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/H2O-hfx-ls-emd-bch.inp.out
2 0.152715E-03 -0.421823592621
3 0.191771E-07 -0.421823616492
Energy components [Hartree] Total Energy :: -0.421823616492
Band Energy :: -0.187807257666
Kinetic Energy :: 0.477232994467
Potential Energy :: -0.899056610959
Virial (-V/T) :: 1.883894494688
Core Energy :: -0.480275199607
XC Energy :: -0.252117295815
Coulomb Energy :: 0.310568878930
Total Pseudopotential Energy :: -0.974172273113
Local Pseudopotential Energy :: -0.974172273113
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.166640790389
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.187807 -5.110495
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9998362236 0.0001637764
Core density on regular grids: 8.0002154790 0.0002154790
Total charge density on r-space grids: 0.0003792553
Total charge density g-space grids: 0.0003792553
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 43
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B987F7793B7
#1 0x2B987F7799CE
#2 0x2B988042E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-analytical.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -8.0000265596 -0.0000265596
Core density on regular grids: 8.0027504011 0.0027504011
Total charge density on r-space grids: 0.0027238416
Total charge density g-space grids: 0.0027238416
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 42
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B95198693B7
#1 0x2B95198699CE
#2 0x2B951A51E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-numerical.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -8.0000265596 -0.0000265596
Core density on regular grids: 8.0027504011 0.0027504011
Total charge density on r-space grids: 0.0027238416
Total charge density g-space grids: 0.0027238416
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 41
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B2A14A613B7
#1 0x2B2A14A619CE
#2 0x2B2A1571614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-qps/H2O-ADMMP-OPTX.inp.out
Potential Energy :: -0.898318173233
Virial (-V/T) :: 1.884892295272
Core Energy :: -0.480162322097
XC Energy :: -0.252039893580
Coulomb Energy :: 0.310472638772
Total Pseudopotential Energy :: -0.973405372468
Local Pseudopotential Energy :: -0.973405372468
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.166544540437
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.187784 -5.109862
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9997153607 0.0002846393
Core density on regular grids: 8.0003680680 0.0003680680
Total charge density on r-space grids: 0.0006527073
Total charge density g-space grids: 0.0006527073
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 49
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B37382993B7
#1 0x2B37382999CE
#2 0x2B3738F4E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-qps/H2O-ADMMS.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9997153607 0.0002846393
Core density on regular grids: 8.0003680680 0.0003680680
Total charge density on r-space grids: 0.0006527073
Total charge density g-space grids: 0.0006527073
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 49
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2BA79AA093B7
#1 0x2BA79AA099CE
#2 0x2BA79B6BE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-qps/H2O-ADMMQ_debug_forces.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9997157839 0.0002842161
Core density on regular grids: 8.0003680680 0.0003680680
Total charge density on r-space grids: 0.0006522841
Total charge density g-space grids: 0.0006522841
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 50
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B1F3F8893B7
#1 0x2B1F3F8899CE
#2 0x2B1F4053E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-qps/O2-triplett-ADMMP-debug_forces.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 12.0000000000
Electronic density on regular grids: -11.9785741384 0.0214258616
Core density on regular grids: 12.0299255529 0.0299255529
Total charge density on r-space grids: 0.0513514146
Total charge density g-space grids: 0.0513514146
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 38
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B1FBFEC13B7
#1 0x2B1FBFEC19CE
#2 0x2B1FC0B7614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-qps/O2-triplett-ADMMS.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 12.0000000000
Electronic density on regular grids: -11.9988322480 0.0011677520
Core density on regular grids: 12.0000722484 0.0000722484
Total charge density on r-space grids: 0.0012400004
Total charge density g-space grids: 0.0012400004
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 49
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AFEE43913B7
#1 0x2AFEE43919CE
#2 0x2AFEE504614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
5 5.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0364459547 1.9635540453
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1379031871 -13.1743491966
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000257
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 143
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B880BE393B7
#1 0x2B880BE399CE
#2 0x2B880CAEE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0364459547 1.9635540453
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1379031871 -13.1743491966
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000257
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 119
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AD4AF7693B7
#1 0x2AD4AF7699CE
#2 0x2AD4B041E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-ri-rpa/RI_RPA_H2O.inp.out
*** 16:24:55 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
*** :: Density hits the upper boundary of the system in ***
*** XY-planeps_wavelet_methods.F line 275 ***
*** 16:24:55 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
*** :: Density hits the upper boundary of the system in ***
*** XZ-planeps_wavelet_methods.F line 250 ***
*** 16:24:55 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
*** :: Density hits the upper boundary of the system in ***
*** XY-planeps_wavelet_methods.F line 275 ***
RI_INFO| Minimum required memory per MPI process: 0.10 MB
RI_INFO| Available memory per MPI process: 94.38 MB
RI_INFO| Group size for frequency integration: 1
INTEG_INFO| Clenshaw-Curtius quadrature
INTEG_INFO| Number of integration points: 40
INTEG_INFO| Number of integration points per RPA group: 40
MATRIX_INFO| Number row processes: 1
MATRIX_INFO| Number column processes: 1
MATRIX_INFO| Row block size: 38
MATRIX_INFO| Column block size: 41
INTEG_INFO| Scaling parameter: 1.00000
PERFORMANCE| PDGEMM flop rate (Gflops / MPI rank): 0.10
Total RI-RPA Time= 19.167915
RI-RPA energy = -0.30156256273937
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 104
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AE4211413B7
#1 0x2AE4211419CE
#2 0x2AE421DF614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-ri-rpa/RI_RPA_CH3.inp.out
*** 16:25:24 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
*** :: Density hits the upper boundary of the system in ***
*** YZ-planeps_wavelet_methods.F line 263 ***
*** 16:25:24 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
*** :: Density hits the upper boundary of the system in ***
*** XY-planeps_wavelet_methods.F line 275 ***
RI_INFO| Minimum required memory per MPI process: 0.14 MB
RI_INFO| Available memory per MPI process: 376.92 MB
RI_INFO| Group size for frequency integration: 1
INTEG_INFO| Clenshaw-Curtius quadrature
INTEG_INFO| Number of integration points: 20
INTEG_INFO| Number of integration points per RPA group: 20
MATRIX_INFO| Number row processes: 1
MATRIX_INFO| Number column processes: 1
MATRIX_INFO| Row block size: 48
MATRIX_INFO| Column block size: 48
MATRIX_INFO| Number row processes: 1
MATRIX_INFO| Number column processes: 1
MATRIX_INFO| Row block size: 37
MATRIX_INFO| Column block size: 48
INTEG_INFO| Scaling parameter: 0.84460
PERFORMANCE| PDGEMM flop rate (Gflops / MPI rank): 0.16
Total RI-RPA Time= 22.570541
RI-RPA energy = -0.24319338206982
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 122
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B959BE013B7
#1 0x2B959BE019CE
#2 0x2B959CAB614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp.out
*** 16:25:48 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
*** :: Density hits the upper boundary of the system in ***
*** XY-planeps_wavelet_methods.F line 275 ***
*** 16:25:48 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
*** :: Density hits the upper boundary of the system in ***
*** XZ-planeps_wavelet_methods.F line 250 ***
*** 16:25:48 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
*** :: Density hits the upper boundary of the system in ***
*** XY-planeps_wavelet_methods.F line 275 ***
RI_INFO| Minimum required memory per MPI process: 0.10 MB
RI_INFO| Available memory per MPI process: 94.36 MB
RI_INFO| Group size for frequency integration: 1
INTEG_INFO| Clenshaw-Curtius quadrature
INTEG_INFO| Number of integration points: 40
INTEG_INFO| Number of integration points per RPA group: 40
MATRIX_INFO| Number row processes: 1
MATRIX_INFO| Number column processes: 1
MATRIX_INFO| Row block size: 38
MATRIX_INFO| Column block size: 41
INTEG_INFO| Scaling parameter: 1.00000
PERFORMANCE| PDGEMM flop rate (Gflops / MPI rank): 0.10
Total RI-RPA Time= 19.070939
RI-RPA energy = -0.30156256273937
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 104
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AE1743F13B7
#1 0x2AE1743F19CE
#2 0x2AE1750A614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp.out
*** XZ-planeps_wavelet_methods.F line 250 ***
*** 16:26:16 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
*** :: Density hits the upper boundary of the system in ***
*** XY-planeps_wavelet_methods.F line 275 ***
RI_INFO| Minimum required memory per MPI process: 0.10 MB
RI_INFO| Available memory per MPI process: 94.38 MB
RI_INFO| Group size for frequency integration: 1
INTEG_INFO| MINIMAX quadrature
INTEG_INFO| Number of integration points: 6
INTEG_INFO| Number of integration points per RPA group: 6
MATRIX_INFO| Number row processes: 1
MATRIX_INFO| Number column processes: 1
MATRIX_INFO| Row block size: 38
MATRIX_INFO| Column block size: 41
INTEG_INFO| Range for the minimax approximation: 15.3628
INTEG_INFO| Minimax parameters: Weights Abscissas
2.4020920440 0.2911801041
3.3673819385 0.9888221435
5.8796382481 2.1011202445
11.6580532130 4.1923542329
26.7918305777 8.6583808338
98.9293813317 21.4829900019
PERFORMANCE| PDGEMM flop rate (Gflops / MPI rank): 0.10
Total RI-RPA Time= 19.116768
RI-RPA energy = -0.30156184834470
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 104
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B71339B13B7
#1 0x2B71339B19CE
#2 0x2B713466614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-wfn-fitting/CH3-HSE06.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AE66C1813B7
#1 0x2AE66C1819CE
#2 0x2AE66CE3614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-wfn-fitting/CH3-PBE0.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AFCDA4D93B7
#1 0x2AFCDA4D99CE
#2 0x2AFCDB18E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AE7C5B113B7
#1 0x2AE7C5B119CE
#2 0x2AE7C67C614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 96
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B92C91713B7
#1 0x2B92C91719CE
#2 0x2B92C9E2614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-wfn-fitting/CH4-PBE0.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 95
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2BA6E4E293B7
#1 0x2BA6E4E299CE
#2 0x2BA6E5ADE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-wfn-fitting/CH4-PBE0_TC.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 96
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B030A0193B7
#1 0x2B030A0199CE
#2 0x2B030ACCE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-ri-mp2/RI_MP2_H2O.inp.out
Potential Energy :: -0.898139958300
Virial (-V/T) :: 1.885385016858
Core Energy :: -0.480186100695
XC Energy :: -0.251990234358
Coulomb Energy :: 0.310405898241
Total Pseudopotential Energy :: -0.973216066998
Local Pseudopotential Energy :: -0.973216066998
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.166604448159
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.187876 -5.112366
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9995992626 0.0004007374
Core density on regular grids: 8.0007013621 0.0007013621
Total charge density on r-space grids: 0.0011020994
Total charge density g-space grids: 0.0011020994
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 65
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2BA44BD013B7
#1 0x2BA44BD019CE
#2 0x2BA44C9B614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-ri-mp2/RI_MP2_CH3.inp.out
Potential Energy :: -0.898139958300
Virial (-V/T) :: 1.885385016858
Core Energy :: -0.480186100695
XC Energy :: -0.251990234358
Coulomb Energy :: 0.310405898241
Total Pseudopotential Energy :: -0.973216066998
Local Pseudopotential Energy :: -0.973216066998
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.166604448159
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.187876 -5.112366
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
3 3.500 0.857
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000026016 -0.0000026016
Core density on regular grids: 7.0004778355 0.0004778355
Total charge density on r-space grids: 0.0004752339
Total charge density g-space grids: 0.0004752339
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 69
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2ADC3BC193B7
#1 0x2ADC3BC199CE
#2 0x2ADC3C8CE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-ri-mp2/opt_basis_O_ext_init.inp.out
DBCSR| Multiplication driver SMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Multiplication size stacks 3
**** **** ****** ** PROGRAM STARTED AT 2015-06-04 16:35:10.258
***** ** *** *** ** PROGRAM STARTED ON t-cn1121.hpc2n.umu.se
** **** ****** PROGRAM STARTED BY bbrydsoe
***** ** ** ** ** PROGRAM PROCESS ID 12002
**** ** ******* ** PROGRAM STARTED IN /pfs/nobackup/home/b/bbrydsoe/cp2k/cp
2k/TEST-Linux-x86-64-gfortran-sopt-20
15-06-04_15-29-33/tests/QS/regtest-ri
-mp2
CP2K| version string: CP2K version 2.6.1
CP2K| source code revision number: svn:15284
CP2K| is freely available from http://www.cp2k.org/
CP2K| Program compiled at Thu Jun 4 15:19:57 CEST 2015
CP2K| Program compiled on t-cn1121.hpc2n.umu.se
CP2K| Program compiled for Linux-x86-64-gfortran
CP2K| Input file name opt_basis_O_ext_init.inp
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B405CCA13B7
#1 0x2B405CCA19CE
#2 0x2B405D95614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-ri-mp2/opt_basis_O_auto_gen.inp.out
DBCSR| Multiplication driver SMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Multiplication size stacks 3
**** **** ****** ** PROGRAM STARTED AT 2015-06-04 16:35:11.637
***** ** *** *** ** PROGRAM STARTED ON t-cn1121.hpc2n.umu.se
** **** ****** PROGRAM STARTED BY bbrydsoe
***** ** ** ** ** PROGRAM PROCESS ID 12068
**** ** ******* ** PROGRAM STARTED IN /pfs/nobackup/home/b/bbrydsoe/cp2k/cp
2k/TEST-Linux-x86-64-gfortran-sopt-20
15-06-04_15-29-33/tests/QS/regtest-ri
-mp2
CP2K| version string: CP2K version 2.6.1
CP2K| source code revision number: svn:15284
CP2K| is freely available from http://www.cp2k.org/
CP2K| Program compiled at Thu Jun 4 15:19:57 CEST 2015
CP2K| Program compiled on t-cn1121.hpc2n.umu.se
CP2K| Program compiled for Linux-x86-64-gfortran
CP2K| Input file name opt_basis_O_auto_gen.inp
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B5FE93213B7
#1 0x2B5FE93219CE
#2 0x2B5FE9FD614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-ri-mp2/opt_basis_O_num_func.inp.out
DBCSR| Multiplication driver SMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Multiplication size stacks 3
**** **** ****** ** PROGRAM STARTED AT 2015-06-04 16:35:12.986
***** ** *** *** ** PROGRAM STARTED ON t-cn1121.hpc2n.umu.se
** **** ****** PROGRAM STARTED BY bbrydsoe
***** ** ** ** ** PROGRAM PROCESS ID 12129
**** ** ******* ** PROGRAM STARTED IN /pfs/nobackup/home/b/bbrydsoe/cp2k/cp
2k/TEST-Linux-x86-64-gfortran-sopt-20
15-06-04_15-29-33/tests/QS/regtest-ri
-mp2
CP2K| version string: CP2K version 2.6.1
CP2K| source code revision number: svn:15284
CP2K| is freely available from http://www.cp2k.org/
CP2K| Program compiled at Thu Jun 4 15:19:57 CEST 2015
CP2K| Program compiled on t-cn1121.hpc2n.umu.se
CP2K| Program compiled for Linux-x86-64-gfortran
CP2K| Input file name opt_basis_O_num_func.inp
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B77214A13B7
#1 0x2B77214A19CE
#2 0x2B772215614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-OFF.inp.out
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0037783225 -0.0037783225
Core density on regular grids: 15.9466712329 -0.0533287671
Total charge density on r-space grids: -0.0571070896
Total charge density g-space grids: -0.0571070896
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 97
*** 16:37:27 WARNING in hfx_energy_potential:integrate_four_center :: The ***
*** Kohn Sham matrix is not 100% occupied. This may result in uncorrect ***
*** Hartree-Fock results. Try to decrease EPS_PGF_ORB and ***
*** EPS_FILTER_MATRIX in the QS section. ***
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AAB6A0413B7
#1 0x2AAB6A0419CE
#2 0x2AAB6ACF614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-FULL.inp.out
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0037783225 -0.0037783225
Core density on regular grids: 15.9466712329 -0.0533287671
Total charge density on r-space grids: -0.0571070896
Total charge density g-space grids: -0.0571070896
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 98
*** 16:37:28 WARNING in hfx_energy_potential:integrate_four_center :: The ***
*** Kohn Sham matrix is not 100% occupied. This may result in uncorrect ***
*** Hartree-Fock results. Try to decrease EPS_PGF_ORB and ***
*** EPS_FILTER_MATRIX in the QS section. ***
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B4E20EC13B7
#1 0x2B4E20EC19CE
#2 0x2B4E21B7614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-BLOCKED.inp.out
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0037783225 -0.0037783225
Core density on regular grids: 15.9466712329 -0.0533287671
Total charge density on r-space grids: -0.0571070896
Total charge density g-space grids: -0.0571070896
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 97
*** 16:37:29 WARNING in hfx_energy_potential:integrate_four_center :: The ***
*** Kohn Sham matrix is not 100% occupied. This may result in uncorrect ***
*** Hartree-Fock results. Try to decrease EPS_PGF_ORB and ***
*** EPS_FILTER_MATRIX in the QS section. ***
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B64E71793B7
#1 0x2B64E71799CE
#2 0x2B64E7E2E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-4/MD-1.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 96
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B94AAC193B7
#1 0x2B94AAC199CE
#2 0x2B94AB8CE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-4/MD-2_OT.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 96
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2ADEA2FD93B7
#1 0x2ADEA2FD99CE
#2 0x2ADEA3C8E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-4/MD-2_no_OT.inp.out
Potential Energy :: -0.888113712060
Virial (-V/T) :: 1.915114809241
Core Energy :: -0.479953896523
XC Energy :: -0.245504363650
Coulomb Energy :: 0.301083697210
Total Pseudopotential Energy :: -0.962570132454
Local Pseudopotential Energy :: -0.962570132454
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188770868335
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197817 -5.382885
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 96
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B05BAFC13B7
#1 0x2B05BAFC19CE
#2 0x2B05BBC7614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp.out
Band Energy :: -0.233121027105
Kinetic Energy :: 0.424055116707
Potential Energy :: -0.869428365590
Virial (-V/T) :: 2.050272078646
Core Energy :: -0.495782636313
XC Energy :: -0.232278681357
Coulomb Energy :: 0.282688068786
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.233121 -6.343546
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -7.9406867772 2.0593132228
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -22.3928045176 -20.3334913454
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999495
Total charge density (r-space): 0.0000000505
Total Rho_soft + Rho0_soft (g-space): -0.0000000214
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 250
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2ABC381513B7
#1 0x2ABC381519CE
#2 0x2ABC38E0614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-double-hybrid-3/CH3_B2PLYP_allelec.inp.out
1 0 1.000 -0.232362 -6.322888
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
4 4.500 0.889
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 9.0000000000
Electronic density on regular grids: -7.1475830065 1.8524169935
Core density on regular grids: 9.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -22.5082681376 -20.6558511369
Total Rho_soft + Rho1_hard - Rho1_soft -9.0000000071
Total charge density (r-space): -0.0000000071
Total Rho_soft + Rho0_soft (g-space): -0.0000000244
*** 16:40:52 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
*** :: Density hits the lower boundary of the system in ***
*** YZ-planeps_wavelet_methods.F line 259 ***
*** 16:40:52 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
*** :: Density hits the upper boundary of the system in ***
*** YZ-planeps_wavelet_methods.F line 263 ***
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 204
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B455DF593B7
#1 0x2B455DF599CE
#2 0x2B455EC0E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-mp2-stress/H2O_stress_an.inp.out
MP2| using RI-MP2-GPW
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
CELL| Volume [angstrom^3]: 125.000
CELL| Vector a [angstrom]: 5.000 0.000 0.000 |a| = 5.000
CELL| Vector b [angstrom]: 0.000 5.000 0.000 |b| = 5.000
CELL| Vector c [angstrom]: 0.000 0.000 5.000 |c| = 5.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Number of orbital functions: 23
Number of independent orbital functions: 23
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B90E44113B7
#1 0x2B90E44119CE
#2 0x2B90E50C614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-mp2-stress/H2_stress_num.inp.out
MP2| using RI-MP2-GPW
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
CELL| Volume [angstrom^3]: 125.000
CELL| Vector a [angstrom]: 5.000 0.000 0.000 |a| = 5.000
CELL| Vector b [angstrom]: 0.000 5.000 0.000 |b| = 5.000
CELL| Vector c [angstrom]: 0.000 0.000 5.000 |c| = 5.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
Number of electrons: 2
Number of occupied orbitals: 1
Number of molecular orbitals: 1
Number of orbital functions: 10
Number of independent orbital functions: 10
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B16E80793B7
#1 0x2B16E80799CE
#2 0x2B16E8D2E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-4/CH4-PBE0_TC.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999964703 0.0000035297
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: 0.0000005089
Total charge density g-space grids: 0.0000005089
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 91
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AC2BA1513B7
#1 0x2AC2BA1519CE
#2 0x2AC2BAE0614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-4/CH3-PBE0_TC.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000273582 -0.0000273582
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001694331
Total charge density g-space grids: 0.0001694331
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 107
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AF8D38813B7
#1 0x2AF8D38819CE
#2 0x2AF8D453614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-4/CH3-PBE0_TC_LRC.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000273582 -0.0000273582
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001694331
Total charge density g-space grids: 0.0001694331
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 107
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2ADCF03793B7
#1 0x2ADCF03799CE
#2 0x2ADCF102E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-4/CH4-PBE0_TC_LRC.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999964703 0.0000035297
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: 0.0000005089
Total charge density g-space grids: 0.0000005089
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 91
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AFA5E3D93B7
#1 0x2AFA5E3D99CE
#2 0x2AFA5F08E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-4/farming-1.inp.out
**** **** ****** ** PROGRAM STARTED AT 2015-06-04 16:42:13.620
***** ** *** *** ** PROGRAM STARTED ON t-cn1121.hpc2n.umu.se
** **** ****** PROGRAM STARTED BY bbrydsoe
***** ** ** ** ** PROGRAM PROCESS ID 33532
**** ** ******* ** PROGRAM STARTED IN /pfs/nobackup/home/b/bbrydsoe/cp2k/cp
2k/TEST-Linux-x86-64-gfortran-sopt-20
15-06-04_15-29-33/tests/QS/regtest-hy
brid-4
CP2K| version string: CP2K version 2.6.1
CP2K| source code revision number: svn:15284
CP2K| is freely available from http://www.cp2k.org/
CP2K| Program compiled at Thu Jun 4 15:19:57 CEST 2015
CP2K| Program compiled on t-cn1121.hpc2n.umu.se
CP2K| Program compiled for Linux-x86-64-gfortran
CP2K| Input file name farming-1.inp
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2ABDABC913B7
#1 0x2ABDABC919CE
#2 0x2ABDAC94614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-4/Ne_hybrid-rcam-b3lyp_tc.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000
energy_gap : 0.08000000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -6.7061349448 3.2938650552
Core density on regular grids: 10.0000000000 0.0000000000
Hard and soft densities (Lebedev): -10.0000000612 -6.7061349454
Total Rho_soft + Rho1_hard - Rho1_soft -10.0000000606
Total charge density (r-space): -0.0000000606
Total Rho_soft + Rho0_soft (g-space): -0.0000000452
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 75
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B6887DE93B7
#1 0x2B6887DE99CE
#2 0x2B6888A9E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-4/Ne-periodic-shortrange.inp.out
Virial (-V/T) :: 2.000384163998
Core Energy :: -182.509363580173
XC Energy :: -11.769384105957
Coulomb Energy :: 66.140609419946
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -30.269175 -823.666129
2 0 2.000 -1.274133 -34.670924
1 1 6.000 -0.444931 -12.107188
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
60 60.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 60.0000000000
Electronic density on regular grids: -40.2368096723 19.7631903277
Core density on regular grids: 60.0000000000 0.0000000000
Hard and soft densities (Lebedev): -60.0279300166 -40.2647393217
Total Rho_soft + Rho1_hard - Rho1_soft -60.0000003672
Total charge density (r-space): -0.0000003672
Total Rho_soft + Rho0_soft (g-space): -0.0000002744
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 119
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AD4068E13B7
#1 0x2AD4068E19CE
#2 0x2AD40759614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-double-hybrid-2/H2O_B2GPPLYP.inp.out
Band Energy :: -0.233121027105
Kinetic Energy :: 0.424055116707
Potential Energy :: -0.869428365590
Virial (-V/T) :: 2.050272078646
Core Energy :: -0.495782636313
XC Energy :: -0.232278681357
Coulomb Energy :: 0.282688068786
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.233121 -6.343546
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -7.9406867772 2.0593132228
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -22.3928045176 -20.3334913454
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999495
Total charge density (r-space): 0.0000000505
Total Rho_soft + Rho0_soft (g-space): -0.0000000214
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 244
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B1DECEC93B7
#1 0x2B1DECEC99CE
#2 0x2B1DEDB7E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-double-hybrid-2/H2O_DSD-BLYP.inp.out
Band Energy :: -0.233121027105
Kinetic Energy :: 0.424055116707
Potential Energy :: -0.869428365590
Virial (-V/T) :: 2.050272078646
Core Energy :: -0.495782636313
XC Energy :: -0.232278681357
Coulomb Energy :: 0.282688068786
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.233121 -6.343546
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -7.9406867772 2.0593132228
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -22.3928045176 -20.3334913454
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999495
Total charge density (r-space): 0.0000000505
Total Rho_soft + Rho0_soft (g-space): -0.0000000214
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 244
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2ABE4F1313B7
#1 0x2ABE4F1319CE
#2 0x2ABE4FDE614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-periodic/H2O-trunc-2.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.004 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0373207107 1.9626792893
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1338080555 -13.1711288210
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000226
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 50
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B47B51593B7
#1 0x2B47B51599CE
#2 0x2B47B5E0E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-periodic/H2O-trunc-auto.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.004 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0373207107 1.9626792893
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1338080555 -13.1711288210
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000226
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 50
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B4012B213B7
#1 0x2B4012B219CE
#2 0x2B40137D614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-periodic/H2O-coul-0.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.004 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0373207107 1.9626792893
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1338080555 -13.1711288210
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000226
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 50
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B24FD0D93B7
#1 0x2B24FD0D99CE
#2 0x2B24FDD8E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-periodic/H2O-trunc-auto-md.inp.out
Band Energy :: -0.206818432421
Kinetic Energy :: 0.465028716074
Potential Energy :: -0.902310382584
Virial (-V/T) :: 1.940332610430
Core Energy :: -0.494505597754
XC Energy :: -0.248733433978
Coulomb Energy :: 0.305957365222
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.206818 -5.627816
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.002 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -7.8368777551 2.1631222449
Core density on regular grids: 2.0000000663 -7.9999999337
Hard and soft densities (Lebedev): -8.5451957912 -6.3820735608
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999856
Total charge density (r-space): -7.9999999193
Total Rho_soft + Rho0_soft (g-space): 0.0000000514
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 51
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B2D757793B7
#1 0x2B2D757799CE
#2 0x2B2D7642E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-periodic/CH3-trunc-auto.inp.out
Band Energy :: -0.206818432421
Kinetic Energy :: 0.465028716074
Potential Energy :: -0.902310382584
Virial (-V/T) :: 1.940332610430
Core Energy :: -0.494505597754
XC Energy :: -0.248733433978
Coulomb Energy :: 0.305957365222
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.206818 -5.627816
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
4 4.500 0.889
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 9.0000000000
Electronic density on regular grids: -7.0829236900 1.9170763100
Core density on regular grids: 3.0000000994 -5.9999999006
Hard and soft densities (Lebedev): -8.2977219839 -6.3806456715
Total Rho_soft + Rho1_hard - Rho1_soft -9.0000000024
Total charge density (r-space): -5.9999999031
Total Rho_soft + Rho0_soft (g-space): 0.0000000888
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 69
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B6CB2BF13B7
#1 0x2B6CB2BF19CE
#2 0x2B6CB38A614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-periodic/CH3-trunc-1.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
4 4.500 0.889
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 9.0000000000
Electronic density on regular grids: -7.2337121565 1.7662878435
Core density on regular grids: 9.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -18.0583875094 -16.2920996581
Total Rho_soft + Rho1_hard - Rho1_soft -9.0000000078
Total charge density (r-space): -0.0000000078
Total Rho_soft + Rho0_soft (g-space): -0.0000000201
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 69
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AE70ECE13B7
#1 0x2AE70ECE19CE
#2 0x2AE70F99614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-periodic/CH3-trunc-auto-md.inp.out
Band Energy :: -0.206818432421
Kinetic Energy :: 0.465028716074
Potential Energy :: -0.902310382584
Virial (-V/T) :: 1.940332610430
Core Energy :: -0.494505597754
XC Energy :: -0.248733433978
Coulomb Energy :: 0.305957365222
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.206818 -5.627816
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
4 4.500 0.889
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 9.0000000000
Electronic density on regular grids: -7.0829236900 1.9170763100
Core density on regular grids: 3.0000000994 -5.9999999006
Hard and soft densities (Lebedev): -8.2977219839 -6.3806456715
Total Rho_soft + Rho1_hard - Rho1_soft -9.0000000024
Total charge density (r-space): -5.9999999031
Total Rho_soft + Rho0_soft (g-space): 0.0000000888
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 70
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AF1747613B7
#1 0x2AF1747619CE
#2 0x2AF17541614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-periodic/CH3-coul-0.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
4 4.500 0.889
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 9.0000000000
Electronic density on regular grids: -7.2337121565 1.7662878435
Core density on regular grids: 9.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -18.0583875094 -16.2920996581
Total Rho_soft + Rho1_hard - Rho1_soft -9.0000000078
Total charge density (r-space): -0.0000000078
Total Rho_soft + Rho0_soft (g-space): -0.0000000201
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 69
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B3A7C7D13B7
#1 0x2B3A7C7D19CE
#2 0x2B3A7D48614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-periodic/h2o-respa.inp.out
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
************************** Velocities initialization **************************
Initial Temperature 300.00 K
COM velocity: -0.000000000000 0.000000000000 0.000000000000
*******************************************************************************
Number of electrons: 10
Number of occupied orbitals: 5
Number of molecular orbitals: 5
Number of orbital functions: 24
Number of independent orbital functions: 24
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B71B19513B7
#1 0x2B71B19519CE
#2 0x2B71B260614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-mp2-3/H2O-03.inp.out
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
added MOs 19 1000
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
MP2| using MP2 GPW style
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 23
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
------------------------------------------------------------------------------
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B3D4D4093B7
#1 0x2B3D4D4099CE
#2 0x2B3D4E0BE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-mp2-3/CH3_GPW.inp.out
Potential Energy :: -0.898139958300
Virial (-V/T) :: 1.885385016858
Core Energy :: -0.480186100695
XC Energy :: -0.251990234358
Coulomb Energy :: 0.310405898241
Total Pseudopotential Energy :: -0.973216066998
Local Pseudopotential Energy :: -0.973216066998
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.166604448159
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.187876 -5.112366
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
3 3.500 0.857
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000000000 0.0000000000
Core density on regular grids: 6.9999999999 -0.0000000001
Total charge density on r-space grids: -0.0000000001
Total charge density g-space grids: -0.0000000001
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 139
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B02ED0193B7
#1 0x2B02ED0199CE
#2 0x2B02EDCCE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B5B084513B7
#1 0x2B5B084519CE
#2 0x2B5B0910614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp.out
Potential Energy :: -0.888113712060
Virial (-V/T) :: 1.915114809241
Core Energy :: -0.479953896523
XC Energy :: -0.245504363650
Coulomb Energy :: 0.301083697210
Total Pseudopotential Energy :: -0.962570132454
Local Pseudopotential Energy :: -0.962570132454
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188770868335
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197817 -5.382885
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
3 3.500 0.857
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B148C6693B7
#1 0x2B148C6699CE
#2 0x2B148D31E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-2/CH3-BP-CAUCHY.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2BA37EDB93B7
#1 0x2BA37EDB99CE
#2 0x2BA37FA6E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-2/CH3-BP-CAUCHY_OT_OFF.inp.out
Potential Energy :: -0.888113712060
Virial (-V/T) :: 1.915114809241
Core Energy :: -0.479953896523
XC Energy :: -0.245504363650
Coulomb Energy :: 0.301083697210
Total Pseudopotential Energy :: -0.962570132454
Local Pseudopotential Energy :: -0.962570132454
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188770868335
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197817 -5.382885
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
3 3.500 0.857
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AD03D4913B7
#1 0x2AD03D4919CE
#2 0x2AD03E14614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-2/CH4-BP-MO_DIAG.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 95
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B007ACB13B7
#1 0x2B007ACB19CE
#2 0x2B007B96614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-2/CH4-BP-MO_NO_DIAG.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 95
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2ACF473D13B7
#1 0x2ACF473D19CE
#2 0x2ACF4808614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-2/CH4-BP-NONE.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 95
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B55FCF813B7
#1 0x2B55FCF819CE
#2 0x2B55FDC3614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-dm/CH3-BP-McWeeny.inp.out
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
Hotelling iter 1 1.00000000 0.489E+00 0.001 0.407
Hotelling iter 2 1.00000000 0.571E+00 0.001 0.973
Hotelling iter 3 1.00000000 0.345E+00 0.001 0.998
Hotelling iter 4 1.00000000 0.146E+00 0.001 1.020
Hotelling iter 5 1.00000000 0.353E-01 0.001 1.025
Hotelling iter 6 1.00000000 0.268E-02 0.001 1.025
Hotelling iter 7 1.00000000 0.163E-04 0.001 1.025
Hotelling iter 8 1.00000000 0.605E-09 0.001 1.011
Hotelling iter 9 1.00000000 0.444E-15 0.001 1.025
McWeeny-Step 1: Deviation of idempotency 0.30728508
McWeeny-Step 2: Deviation of idempotency 0.15481086
McWeeny-Step 3: Deviation of idempotency 0.03742741
McWeeny-Step 4: Deviation of idempotency 0.00204351
McWeeny-Step 5: Deviation of idempotency 0.00000596
McWeeny-Step 6: Deviation of idempotency 0.00000000
McWeeny-Step 1: Deviation of idempotency 0.08597940
McWeeny-Step 2: Deviation of idempotency 0.02386085
McWeeny-Step 3: Deviation of idempotency 0.00196299
McWeeny-Step 4: Deviation of idempotency 0.00001331
McWeeny-Step 5: Deviation of idempotency 0.00000000
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B7AC76693B7
#1 0x2B7AC76699CE
#2 0x2B7AC831E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-dm/CH3-BP-NONE_DM.inp.out
Hotelling iter 72 1.00000000 0.222E-15 0.001 1.034
Hotelling iter 73 1.00000000 0.222E-15 0.001 1.034
Hotelling iter 74 1.00000000 0.111E-15 0.001 1.018
Hotelling iter 75 1.00000000 0.222E-15 0.001 1.036
Hotelling iter 76 1.00000000 0.222E-15 0.001 1.021
Hotelling iter 77 1.00000000 0.222E-15 0.001 1.031
Hotelling iter 78 1.00000000 0.333E-15 0.001 1.032
Hotelling iter 79 1.00000000 0.222E-15 0.001 1.020
Hotelling iter 80 1.00000000 0.222E-15 0.001 1.035
Hotelling iter 81 1.00000000 0.908E-16 0.001 1.036
Hotelling iter 82 1.00000000 0.175E-15 0.001 1.022
Hotelling iter 83 1.00000000 0.222E-15 0.001 1.034
Hotelling iter 84 1.00000000 0.333E-15 0.001 1.036
Hotelling iter 85 1.00000000 0.222E-15 0.001 1.018
Hotelling iter 86 1.00000000 0.269E-15 0.001 1.033
Hotelling iter 87 1.00000000 0.175E-15 0.001 1.033
Hotelling iter 88 1.00000000 0.222E-15 0.001 1.021
Hotelling iter 89 1.00000000 0.222E-15 0.001 1.036
Hotelling iter 90 1.00000000 0.175E-15 0.001 1.034
Hotelling iter 91 1.00000000 0.222E-15 0.001 1.020
Hotelling iter 92 1.00000000 0.333E-15 0.001 1.033
Hotelling iter 93 1.00000000 0.222E-15 0.001 1.031
Hotelling iter 94 1.00000000 0.222E-15 0.001 1.018
Hotelling iter 95 1.00000000 0.222E-15 0.001 1.033
Hotelling iter 96 1.00000000 0.232E-15 0.001 1.033
Hotelling iter 97 1.00000000 0.158E-15 0.001 1.016
Hotelling iter 98 1.00000000 0.222E-15 0.001 1.030
Hotelling iter 99 1.00000000 0.222E-15 0.001 1.030
Hotelling iter 100 1.00000000 0.222E-15 0.001 1.017
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2BAA559593B7
#1 0x2BAA559599CE
#2 0x2BAA5660E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-dm/CH3-BP-NONE_DM_OT_OFF.inp.out
Hotelling iter 72 1.00000000 0.222E-15 0.001 1.035
Hotelling iter 73 1.00000000 0.222E-15 0.001 1.036
Hotelling iter 74 1.00000000 0.111E-15 0.001 1.021
Hotelling iter 75 1.00000000 0.222E-15 0.001 1.034
Hotelling iter 76 1.00000000 0.222E-15 0.001 1.035
Hotelling iter 77 1.00000000 0.222E-15 0.001 1.017
Hotelling iter 78 1.00000000 0.333E-15 0.001 1.036
Hotelling iter 79 1.00000000 0.222E-15 0.001 1.023
Hotelling iter 80 1.00000000 0.222E-15 0.001 1.035
Hotelling iter 81 1.00000000 0.908E-16 0.001 1.037
Hotelling iter 82 1.00000000 0.175E-15 0.001 1.022
Hotelling iter 83 1.00000000 0.222E-15 0.001 1.031
Hotelling iter 84 1.00000000 0.333E-15 0.001 1.037
Hotelling iter 85 1.00000000 0.222E-15 0.001 1.022
Hotelling iter 86 1.00000000 0.269E-15 0.001 1.035
Hotelling iter 87 1.00000000 0.175E-15 0.001 1.033
Hotelling iter 88 1.00000000 0.222E-15 0.001 1.020
Hotelling iter 89 1.00000000 0.222E-15 0.001 1.036
Hotelling iter 90 1.00000000 0.175E-15 0.001 1.036
Hotelling iter 91 1.00000000 0.222E-15 0.001 1.022
Hotelling iter 92 1.00000000 0.333E-15 0.001 1.034
Hotelling iter 93 1.00000000 0.222E-15 0.001 1.036
Hotelling iter 94 1.00000000 0.222E-15 0.001 1.019
Hotelling iter 95 1.00000000 0.222E-15 0.001 1.036
Hotelling iter 96 1.00000000 0.232E-15 0.001 1.037
Hotelling iter 97 1.00000000 0.158E-15 0.001 1.019
Hotelling iter 98 1.00000000 0.222E-15 0.001 1.038
Hotelling iter 99 1.00000000 0.222E-15 0.001 1.035
Hotelling iter 100 1.00000000 0.222E-15 0.001 1.020
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B85431C93B7
#1 0x2B85431C99CE
#2 0x2B8543E7E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-dm/CH4-BP-NONE_DM.inp.out
Hotelling iter 72 1.00000000 0.493E-15 0.001 1.414
Hotelling iter 73 1.00000000 0.444E-15 0.001 1.420
Hotelling iter 74 1.00000000 0.333E-15 0.001 1.401
Hotelling iter 75 1.00000000 0.777E-15 0.001 1.411
Hotelling iter 76 1.00000000 0.888E-15 0.001 1.395
Hotelling iter 77 1.00000000 0.222E-15 0.001 1.415
Hotelling iter 78 1.00000000 0.555E-15 0.001 1.416
Hotelling iter 79 1.00000000 0.444E-15 0.001 1.397
Hotelling iter 80 1.00000000 0.444E-15 0.001 1.417
Hotelling iter 81 1.00000000 0.444E-15 0.001 1.414
Hotelling iter 82 1.00000000 0.493E-15 0.001 1.389
Hotelling iter 83 1.00000000 0.444E-15 0.001 1.418
Hotelling iter 84 1.00000000 0.222E-15 0.001 1.404
Hotelling iter 85 1.00000000 0.777E-15 0.001 1.413
Hotelling iter 86 1.00000000 0.888E-15 0.001 1.419
Hotelling iter 87 1.00000000 0.222E-15 0.001 1.395
Hotelling iter 88 1.00000000 0.555E-15 0.001 1.409
Hotelling iter 89 1.00000000 0.444E-15 0.001 1.417
Hotelling iter 90 1.00000000 0.444E-15 0.001 1.394
Hotelling iter 91 1.00000000 0.444E-15 0.001 1.414
Hotelling iter 92 1.00000000 0.493E-15 0.001 1.394
Hotelling iter 93 1.00000000 0.444E-15 0.001 1.414
Hotelling iter 94 1.00000000 0.222E-15 0.001 1.417
Hotelling iter 95 1.00000000 0.777E-15 0.001 1.395
Hotelling iter 96 1.00000000 0.888E-15 0.001 1.412
Hotelling iter 97 1.00000000 0.222E-15 0.001 1.416
Hotelling iter 98 1.00000000 0.555E-15 0.001 1.395
Hotelling iter 99 1.00000000 0.444E-15 0.001 1.415
Hotelling iter 100 1.00000000 0.444E-15 0.001 1.406
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 96
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B27C87693B7
#1 0x2B27C87699CE
#2 0x2B27C941E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-dm/CH4-BP-NONE_DM_OT_OFF.inp.out
Hotelling iter 72 1.00000000 0.493E-15 0.001 1.429
Hotelling iter 73 1.00000000 0.444E-15 0.001 1.409
Hotelling iter 74 1.00000000 0.333E-15 0.001 1.424
Hotelling iter 75 1.00000000 0.777E-15 0.001 1.424
Hotelling iter 76 1.00000000 0.888E-15 0.001 1.403
Hotelling iter 77 1.00000000 0.222E-15 0.001 1.423
Hotelling iter 78 1.00000000 0.555E-15 0.001 1.426
Hotelling iter 79 1.00000000 0.444E-15 0.001 1.405
Hotelling iter 80 1.00000000 0.444E-15 0.001 1.428
Hotelling iter 81 1.00000000 0.444E-15 0.001 1.408
Hotelling iter 82 1.00000000 0.493E-15 0.001 1.424
Hotelling iter 83 1.00000000 0.444E-15 0.001 1.428
Hotelling iter 84 1.00000000 0.222E-15 0.001 1.409
Hotelling iter 85 1.00000000 0.777E-15 0.001 1.427
Hotelling iter 86 1.00000000 0.888E-15 0.001 1.427
Hotelling iter 87 1.00000000 0.222E-15 0.001 1.393
Hotelling iter 88 1.00000000 0.555E-15 0.001 1.426
Hotelling iter 89 1.00000000 0.444E-15 0.001 1.409
Hotelling iter 90 1.00000000 0.444E-15 0.001 1.428
Hotelling iter 91 1.00000000 0.444E-15 0.001 1.424
Hotelling iter 92 1.00000000 0.493E-15 0.001 1.403
Hotelling iter 93 1.00000000 0.444E-15 0.001 1.427
Hotelling iter 94 1.00000000 0.222E-15 0.001 1.422
Hotelling iter 95 1.00000000 0.777E-15 0.001 1.405
Hotelling iter 96 1.00000000 0.888E-15 0.001 1.427
Hotelling iter 97 1.00000000 0.222E-15 0.001 1.429
Hotelling iter 98 1.00000000 0.555E-15 0.001 1.410
Hotelling iter 99 1.00000000 0.444E-15 0.001 1.430
Hotelling iter 100 1.00000000 0.444E-15 0.001 1.410
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 96
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B6D11CD93B7
#1 0x2B6D11CD99CE
#2 0x2B6D1298E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-dm/2H2O-BLOCKED-NONE_DM.inp.out
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0037783225 -0.0037783225
Core density on regular grids: 15.9466712329 -0.0533287671
Total charge density on r-space grids: -0.0571070896
Total charge density g-space grids: -0.0571070896
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 97
*** 16:54:30 WARNING in hfx_energy_potential:integrate_four_center :: The ***
*** Kohn Sham matrix is not 100% occupied. This may result in uncorrect ***
*** Hartree-Fock results. Try to decrease EPS_PGF_ORB and ***
*** EPS_FILTER_MATRIX in the QS section. ***
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2BA4067813B7
#1 0x2BA4067819CE
#2 0x2BA40743614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-double-hybrid-1/H2O_B2PLYP_GPW.inp.out
Potential Energy :: -0.898139958300
Virial (-V/T) :: 1.885385016858
Core Energy :: -0.480186100695
XC Energy :: -0.251990234358
Coulomb Energy :: 0.310405898241
Total Pseudopotential Energy :: -0.973216066998
Local Pseudopotential Energy :: -0.973216066998
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.166604448159
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.187876 -5.112366
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999972187 0.0000027813
Core density on regular grids: 7.9999996777 -0.0000003223
Total charge density on r-space grids: 0.0000024590
Total charge density g-space grids: 0.0000024590
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 88
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AF7D3B893B7
#1 0x2AF7D3B899CE
#2 0x2AF7D483E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-double-hybrid-1/H2O_B2PLYP.inp.out
Band Energy :: -0.233121027105
Kinetic Energy :: 0.424055116707
Potential Energy :: -0.869428365590
Virial (-V/T) :: 2.050272078646
Core Energy :: -0.495782636313
XC Energy :: -0.232278681357
Coulomb Energy :: 0.282688068786
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.233121 -6.343546
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -7.9406867772 2.0593132228
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -22.3928045176 -20.3334913454
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999495
Total charge density (r-space): 0.0000000505
Total Rho_soft + Rho0_soft (g-space): -0.0000000214
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 244
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2ACD5F3C13B7
#1 0x2ACD5F3C19CE
#2 0x2ACD6007614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-3/CH3-hybrid-HSE06-lsd.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
4 4.500 0.889
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 9.0000000000
Electronic density on regular grids: -7.2337066373 1.7662933627
Core density on regular grids: 9.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -18.0598068874 -16.2935135160
Total Rho_soft + Rho1_hard - Rho1_soft -9.0000000087
Total charge density (r-space): -0.0000000087
Total Rho_soft + Rho0_soft (g-space): -0.0000000232
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 142
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2BA265C293B7
#1 0x2BA265C299CE
#2 0x2BA2668DE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-3/H2O-hybrid-b3lyp_shortcut.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0364459547 1.9635540453
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1379031871 -13.1743491966
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000257
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 119
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B119F3D13B7
#1 0x2B119F3D19CE
#2 0x2B11A008614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-3/H2O-hybrid-pbe0_shortcut.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0364459547 1.9635540453
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1379031871 -13.1743491966
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000257
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 119
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AE6736B13B7
#1 0x2AE6736B19CE
#2 0x2AE67436614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-3/Li-hybrid-rcam-b3lyp.inp.out
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 3.0000000000
Electronic density on regular grids: -2.4046306725 0.5953693275
Core density on regular grids: 3.0000000000 0.0000000000
Hard and soft densities (Lebedev): -2.9999999994 -2.4046306726
Total Rho_soft + Rho1_hard - Rho1_soft -2.9999999993
Total charge density (r-space): 0.0000000007
Total Rho_soft + Rho0_soft (g-space): -0.0000000164
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 115
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B1A60EC93B7
#1 0x2B1A60EC99CE
#2 0x2B1A61B7E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-3/Ne-hybrid-rcam-b3lyp.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000
energy_gap : 0.08000000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -6.7061349448 3.2938650552
Core density on regular grids: 10.0000000000 0.0000000000
Hard and soft densities (Lebedev): -10.0000000612 -6.7061349454
Total Rho_soft + Rho1_hard - Rho1_soft -10.0000000606
Total charge density (r-space): -0.0000000606
Total Rho_soft + Rho0_soft (g-space): -0.0000000452
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 97
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B939EBC93B7
#1 0x2B939EBC99CE
#2 0x2B939F87E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-3/Li-hybrid-MCY3.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000
energy_gap : 0.08000000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 3.0000000000
Electronic density on regular grids: -2.4046306725 0.5953693275
Core density on regular grids: 3.0000000000 0.0000000000
Hard and soft densities (Lebedev): -2.9999999994 -2.4046306726
Total Rho_soft + Rho1_hard - Rho1_soft -2.9999999993
Total charge density (r-space): 0.0000000007
Total Rho_soft + Rho0_soft (g-space): -0.0000000164
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 105
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AFB8DD893B7
#1 0x2AFB8DD899CE
#2 0x2AFB8EA3E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-3/Ne-hybrid-MCY3.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000
energy_gap : 0.08000000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -6.7061349448 3.2938650552
Core density on regular grids: 10.0000000000 0.0000000000
Hard and soft densities (Lebedev): -10.0000000612 -6.7061349454
Total Rho_soft + Rho1_hard - Rho1_soft -10.0000000606
Total charge density (r-space): -0.0000000606
Total Rho_soft + Rho0_soft (g-space): -0.0000000452
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 101
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AFCDDF913B7
#1 0x2AFCDDF919CE
#2 0x2AFCDEC4614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-1/CH3-BP-MO_DIAG.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AB3AA9193B7
#1 0x2AB3AA9199CE
#2 0x2AB3AB5CE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AFB9D6E13B7
#1 0x2AFB9D6E19CE
#2 0x2AFB9E39614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-1/CH3-BP-NONE.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B1D895A13B7
#1 0x2B1D895A19CE
#2 0x2B1D8A25614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp.out
Potential Energy :: -0.888113712060
Virial (-V/T) :: 1.915114809241
Core Energy :: -0.479953896523
XC Energy :: -0.245504363650
Coulomb Energy :: 0.301083697210
Total Pseudopotential Energy :: -0.962570132454
Local Pseudopotential Energy :: -0.962570132454
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188770868335
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197817 -5.382885
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
3 3.500 0.857
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AC3321113B7
#1 0x2AC3321119CE
#2 0x2AC332DC614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-1/H2O-admm-emd.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: T
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -8.0000946797 -0.0000946797
Core density on regular grids: 8.0001337777 0.0001337777
Total charge density on r-space grids: 0.0000390980
Total charge density g-space grids: 0.0000390980
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 96
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AE0798D13B7
#1 0x2AE0798D19CE
#2 0x2AE07A58614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_H2O.inp.out
Potential Energy :: -0.898139958300
Virial (-V/T) :: 1.885385016858
Core Energy :: -0.480186100695
XC Energy :: -0.251990234358
Coulomb Energy :: 0.310405898241
Total Pseudopotential Energy :: -0.973216066998
Local Pseudopotential Energy :: -0.973216066998
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.166604448159
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.187876 -5.112366
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9995992626 0.0004007374
Core density on regular grids: 8.0007013621 0.0007013621
Total charge density on r-space grids: 0.0011020994
Total charge density g-space grids: 0.0011020994
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 65
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B8704AB13B7
#1 0x2B8704AB19CE
#2 0x2B870576614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3.inp.out
Potential Energy :: -0.898139958300
Virial (-V/T) :: 1.885385016858
Core Energy :: -0.480186100695
XC Energy :: -0.251990234358
Coulomb Energy :: 0.310405898241
Total Pseudopotential Energy :: -0.973216066998
Local Pseudopotential Energy :: -0.973216066998
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.166604448159
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.187876 -5.112366
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
3 3.500 0.857
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000026016 -0.0000026016
Core density on regular grids: 7.0004778355 0.0004778355
Total charge density on r-space grids: 0.0004752339
Total charge density g-space grids: 0.0004752339
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 69
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B24FD8093B7
#1 0x2B24FD8099CE
#2 0x2B24FE4BE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-mp2-4/H2O_ADMM_MP2.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -8.0007586784 -0.0007586784
Core density on regular grids: 7.9987162740 -0.0012837260
Total charge density on r-space grids: -0.0020424044
Total charge density g-space grids: -0.0020424044
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 58
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AB2BA0713B7
#1 0x2AB2BA0719CE
#2 0x2AB2BAD2614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-stress/ch3-admm.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000039811 -0.0000039811
Core density on regular grids: 7.0011426782 0.0011426782
Total charge density on r-space grids: 0.0011386971
Total charge density g-space grids: 0.0011386971
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 37
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B81460213B7
#1 0x2B81460219CE
#2 0x2B8146CD614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-stress/ch3.inp.out
Potential Energy :: -0.955653547452
Virial (-V/T) :: 1.781900458156
Core Energy :: -0.482411468053
XC Energy :: -0.265371519440
Coulomb Energy :: 0.328440850186
Total Pseudopotential Energy :: -1.033847802161
Local Pseudopotential Energy :: -1.033847802161
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.151249239626
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.227726 -6.196735
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
3 3.492 0.859
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -6.9999999996 0.0000000004
Core density on regular grids: 6.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000002
Total charge density g-space grids: -0.0000000002
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 65
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AF236D513B7
#1 0x2AF236D519CE
#2 0x2AF237A0614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-stress/ch4-admm.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -8.0000265596 -0.0000265596
Core density on regular grids: 8.0027504011 0.0027504011
Total charge density on r-space grids: 0.0027238416
Total charge density g-space grids: 0.0027238416
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 42
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B2A8DC813B7
#1 0x2B2A8DC819CE
#2 0x2B2A8E93614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-stress/h2o.inp.out
Potential Energy :: -0.955653547452
Virial (-V/T) :: 1.781900458156
Core Energy :: -0.482411468053
XC Energy :: -0.265371519440
Coulomb Energy :: 0.328440850186
Total Pseudopotential Energy :: -1.033847802161
Local Pseudopotential Energy :: -1.033847802161
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.151249239626
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.227726 -6.196735
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.015 0.998
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999979 0.0000000021
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000019
Total charge density g-space grids: 0.0000000019
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 48
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AEBE7C413B7
#1 0x2AEBE7C419CE
#2 0x2AEBE88F614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-3/CH4-BP-NONE_OT_OFF.inp.out
Potential Energy :: -0.888113712060
Virial (-V/T) :: 1.915114809241
Core Energy :: -0.479953896523
XC Energy :: -0.245504363650
Coulomb Energy :: 0.301083697210
Total Pseudopotential Energy :: -0.962570132454
Local Pseudopotential Energy :: -0.962570132454
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188770868335
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197817 -5.382885
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 95
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2BA8558F93B7
#1 0x2BA8558F99CE
#2 0x2BA8565AE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 95
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B1E49C593B7
#1 0x2B1E49C599CE
#2 0x2B1E4A90E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp.out
Potential Energy :: -0.888113712060
Virial (-V/T) :: 1.915114809241
Core Energy :: -0.479953896523
XC Energy :: -0.245504363650
Coulomb Energy :: 0.301083697210
Total Pseudopotential Energy :: -0.962570132454
Local Pseudopotential Energy :: -0.962570132454
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188770868335
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197817 -5.382885
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 95
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B276C9B93B7
#1 0x2B276C9B99CE
#2 0x2B276D66E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-3/CH4-BP-CAUCHY.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 95
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B81BF2293B7
#1 0x2B81BF2299CE
#2 0x2B81BFEDE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-3/CH4-BP-CAUCHY_OT_OFF.inp.out
Potential Energy :: -0.888113712060
Virial (-V/T) :: 1.915114809241
Core Energy :: -0.479953896523
XC Energy :: -0.245504363650
Coulomb Energy :: 0.301083697210
Total Pseudopotential Energy :: -0.962570132454
Local Pseudopotential Energy :: -0.962570132454
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188770868335
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197817 -5.382885
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 95
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B36485013B7
#1 0x2B36485019CE
#2 0x2B36491B614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-mp2-grad/H2O_grad_gpw.inp.out
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
MP2| using RI-MP2-GPW
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Number of orbital functions: 23
Number of independent orbital functions: 23
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AF181DC13B7
#1 0x2AF181DC19CE
#2 0x2AF182A7614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-mp2-grad/H2_H2_no_freeHFX.inp.out
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
MP2| using RI-MP2-GPW
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
Number of electrons: 4
Number of occupied orbitals: 2
Number of molecular orbitals: 2
Number of orbital functions: 20
Number of independent orbital functions: 20
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2BA412D813B7
#1 0x2BA412D819CE
#2 0x2BA413A3614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-2/H2O-hybrid-b3lyp-g03.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0364459547 1.9635540453
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1379031871 -13.1743491966
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000257
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 119
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B522D9F13B7
#1 0x2B522D9F19CE
#2 0x2B522E6A614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-2/CH3-hybrid-b3lyp-lsd-g03.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
4 4.500 0.889
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 9.0000000000
Electronic density on regular grids: -7.2337066373 1.7662933627
Core density on regular grids: 9.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -18.0598068874 -16.2935135160
Total Rho_soft + Rho1_hard - Rho1_soft -9.0000000087
Total charge density (r-space): -0.0000000087
Total Rho_soft + Rho0_soft (g-space): -0.0000000232
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 147
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2ACF62E313B7
#1 0x2ACF62E319CE
#2 0x2ACF63AE614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-2/CH3-hybrid-handh-lsd.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
4 4.500 0.889
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 9.0000000000
Electronic density on regular grids: -7.2337066373 1.7662933627
Core density on regular grids: 9.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -18.0598068874 -16.2935135160
Total Rho_soft + Rho1_hard - Rho1_soft -9.0000000087
Total charge density (r-space): -0.0000000087
Total Rho_soft + Rho0_soft (g-space): -0.0000000232
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 145
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B9F75D013B7
#1 0x2B9F75D019CE
#2 0x2B9F769B614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-2/CH3-hybrid-handhlyp-lsd.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
4 4.500 0.889
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 9.0000000000
Electronic density on regular grids: -7.2337066373 1.7662933627
Core density on regular grids: 9.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -18.0598068874 -16.2935135160
Total Rho_soft + Rho1_hard - Rho1_soft -9.0000000087
Total charge density (r-space): -0.0000000087
Total Rho_soft + Rho0_soft (g-space): -0.0000000232
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 145
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B52100B93B7
#1 0x2B52100B99CE
#2 0x2B5210D6E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-2/CH3-hybrid-pbe0-lsd.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
4 4.500 0.889
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 9.0000000000
Electronic density on regular grids: -7.2337066373 1.7662933627
Core density on regular grids: 9.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -18.0598068874 -16.2935135160
Total Rho_soft + Rho1_hard - Rho1_soft -9.0000000087
Total charge density (r-space): -0.0000000087
Total Rho_soft + Rho0_soft (g-space): -0.0000000232
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 142
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AD8636913B7
#1 0x2AD8636919CE
#2 0x2AD86434614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-2/NE-hybrid-HSE03-lda.inp.out
Virial (-V/T) :: 2.000384163998
Core Energy :: -182.509363580173
XC Energy :: -11.769384105957
Coulomb Energy :: 66.140609419946
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -30.269175 -823.666129
2 0 2.000 -1.274133 -34.670924
1 1 6.000 -0.444931 -12.107188
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -6.7061349454 3.2938650546
Core density on regular grids: 10.0000000000 0.0000000000
Hard and soft densities (Lebedev): -10.0000000612 -6.7061349454
Total Rho_soft + Rho1_hard - Rho1_soft -10.0000000612
Total charge density (r-space): -0.0000000612
Total Rho_soft + Rho0_soft (g-space): -0.0000000457
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 97
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B9DF60593B7
#1 0x2B9DF60599CE
#2 0x2B9DF6D0E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-2/NE-hybrid-HSE06-lda.inp.out
Virial (-V/T) :: 2.000384163998
Core Energy :: -182.509363580173
XC Energy :: -11.769384105957
Coulomb Energy :: 66.140609419946
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -30.269175 -823.666129
2 0 2.000 -1.274133 -34.670924
1 1 6.000 -0.444931 -12.107188
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -6.7061349454 3.2938650546
Core density on regular grids: 10.0000000000 0.0000000000
Hard and soft densities (Lebedev): -10.0000000612 -6.7061349454
Total Rho_soft + Rho1_hard - Rho1_soft -10.0000000612
Total charge density (r-space): -0.0000000612
Total Rho_soft + Rho0_soft (g-space): -0.0000000457
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 97
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B62F65213B7
#1 0x2B62F65219CE
#2 0x2B62F71D614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-mp2-2/Ne2.inp.out
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
added MOs 82 1000
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
MP2| using direct canonical MP2
Number of electrons: 20
Number of occupied orbitals: 10
Number of molecular orbitals: 92
Number of orbital functions: 92
Number of independent orbital functions: 92
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AB489DD13B7
#1 0x2AB489DD19CE
#2 0x2AB48AA8614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-mp2-2/H2O-02.inp.out
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
added MOs 19 1000
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
MP2| using MP2 GPW style
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 23
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
------------------------------------------------------------------------------
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AC7B76F13B7
#1 0x2AC7B76F19CE
#2 0x2AC7B83A614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp.out
Total Pseudopotential Energy :: -38.115403414486
Local Pseudopotential Energy :: -39.419926232364
Nonlocal Pseudopotential Energy :: 1.304522817878
Confinement :: 0.347421484534
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -2.003610 -54.520987
1 1 4.000 -1.431794 -38.961088
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.8546342242 0.1453657758
Core density on regular grids: 8.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -13.0619194205 -12.9165537861
Total Rho_soft + Rho1_hard - Rho1_soft -7.9999998586
Total charge density (r-space): 0.0000001414
Total Rho_soft + Rho0_soft (g-space): -0.0006156938
Adding QM/MM electrostatic potential to the Kohn-Sham potential.
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 42
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B7E6A3413B7
#1 0x2B7E6A3419CE
#2 0x2B7E6AFF614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-mp2-1/H2O-01.inp.out
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
added MOs 36 1000
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
MP2| using direct canonical MP2
Number of electrons: 10
Number of occupied orbitals: 5
Number of molecular orbitals: 41
Number of orbital functions: 41
Number of independent orbital functions: 41
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AC8F4D913B7
#1 0x2AC8F4D919CE
#2 0x2AC8F5A4614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-mp2-1/Li.inp.out
level_shift [a.u.]: 0.00
added MOs 37 38
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
MP2| using direct canonical MP2
Spin 1
Number of electrons: 2
Number of occupied orbitals: 2
Number of molecular orbitals: 39
Spin 2
Number of electrons: 1
Number of occupied orbitals: 1
Number of molecular orbitals: 39
Number of orbital functions: 39
Number of independent orbital functions: 39
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2BA7989593B7
#1 0x2BA7989599CE
#2 0x2BA79960E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0364459547 1.9635540453
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1379031871 -13.1743491966
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000257
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 119
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B57B42C93B7
#1 0x2B57B42C99CE
#2 0x2B57B4F7E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0364459547 1.9635540453
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1379031871 -13.1743491966
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000257
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 119
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2ABC358D93B7
#1 0x2ABC358D99CE
#2 0x2ABC3658E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0364459547 1.9635540453
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1379031871 -13.1743491966
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000257
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 119
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B93672B93B7
#1 0x2B93672B99CE
#2 0x2B9367F6E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0364459547 1.9635540453
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1379031871 -13.1743491966
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000257
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 119
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2ABCD6BD93B7
#1 0x2ABCD6BD99CE
#2 0x2ABCD788E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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--------------------------------- Summary --------------------------------
Number of FAILED tests 131
Number of WRONG tests 0
Number of CORRECT tests 2483
Number of NEW tests 0
Total number of tests 2614
GREPME 131 0 2483 0 2614 X
--------------------------------------------------------------------------
Regtest took 6644.00 seconds.
--------------------------------------------------------------------------
Thu Jun 4 17:20:16 CEST 2015
*************************** testing ended ********************************
-------------- next part --------------
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-gpw-1/Ar-ref-3.inp.out
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999999995 0.0000000005
Core density on regular grids: 15.9999999989 -0.0000000011
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 267
*** 15:32:16 WARNING in hfx_energy_potential:integrate_four_center :: The ***
*** Kohn Sham matrix is not 100% occupied. This may result in uncorrect ***
*** Hartree-Fock results. Try to decrease EPS_PGF_ORB and ***
*** EPS_FILTER_MATRIX in the QS section. ***
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B3DD86313B7
#1 0x2B3DD86319CE
#2 0x2B3DD92E614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-gpw-1/Ar-ref-4.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999999995 0.0000000005
Core density on regular grids: 15.9999999989 -0.0000000011
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 267
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B8017F793B7
#1 0x2B8017F799CE
#2 0x2B8018C2E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-gpw-1/Ar-ref-5.inp.out
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999999995 0.0000000005
Core density on regular grids: 15.9999999989 -0.0000000011
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 242
*** 15:32:25 WARNING in hfx_energy_potential:integrate_four_center :: The ***
*** Kohn Sham matrix is not 100% occupied. This may result in uncorrect ***
*** Hartree-Fock results. Try to decrease EPS_PGF_ORB and ***
*** EPS_FILTER_MATRIX in the QS section. ***
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B647CF593B7
#1 0x2B647CF599CE
#2 0x2B647DC0E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-gpw-1/Ar-ref-6.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999999995 0.0000000005
Core density on regular grids: 15.9999999989 -0.0000000011
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 242
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AFFD0D993B7
#1 0x2AFFD0D999CE
#2 0x2AFFD1A4E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/H2O-hfx-1.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0364452618 1.9635547382
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1379031871 -13.1743491966
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999992523
Total charge density (r-space): 0.0000007477
Total Rho_soft + Rho0_soft (g-space): 0.0001939788
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 45
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B0B31B993B7
#1 0x2B0B31B999CE
#2 0x2B0B3284E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/H2O-hfx-2.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
5 5.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0364452618 1.9635547382
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1379031871 -13.1743491966
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999992523
Total charge density (r-space): 0.0000007477
Total Rho_soft + Rho0_soft (g-space): 0.0001939788
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 46
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B635D7E13B7
#1 0x2B635D7E19CE
#2 0x2B635E49614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/H2O-hfx-3.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000
energy_gap : 0.08000000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0168771849 1.9831228151
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -14.7556208857 -12.7724970225
Total Rho_soft + Rho1_hard - Rho1_soft -10.0000010481
Total charge density (r-space): -0.0000010481
Total Rho_soft + Rho0_soft (g-space): 0.0001896903
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 45
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B4A604793B7
#1 0x2B4A604799CE
#2 0x2B4A6112E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/CH-hfx-md.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
3 3.499 0.857
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -5.2420153848 1.7579846152
Core density on regular grids: 7.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -8.8110508781 -7.0530661994
Total Rho_soft + Rho1_hard - Rho1_soft -7.0000000634
Total charge density (r-space): -0.0000000634
Total Rho_soft + Rho0_soft (g-space): -0.0000009551
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 53
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B889F4F13B7
#1 0x2B889F4F19CE
#2 0x2B88A01A614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/CH-hfx-md-2.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
3 3.499 0.857
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -5.2420153848 1.7579846152
Core density on regular grids: 7.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -8.8110508781 -7.0530661994
Total Rho_soft + Rho1_hard - Rho1_soft -7.0000000634
Total charge density (r-space): -0.0000000634
Total Rho_soft + Rho0_soft (g-space): -0.0000009551
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 53
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B285EE313B7
#1 0x2B285EE319CE
#2 0x2B285FAE614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/H2O_pw.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -8.0000003725 -0.0000003725
Core density on regular grids: 7.9999999079 -0.0000000921
Total charge density on r-space grids: -0.0000004646
Total charge density g-space grids: -0.0000004646
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 181
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B77E5AE13B7
#1 0x2B77E5AE19CE
#2 0x2B77E679614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/4H2O-disk.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000
energy_gap : 0.08000000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 40.0000000000
Electronic density on regular grids: -32.6439961108 7.3560038892
Core density on regular grids: 40.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -56.3151903089 -48.9591908171
Total Rho_soft + Rho1_hard - Rho1_soft -39.9999956026
Total charge density (r-space): 0.0000043974
Total Rho_soft + Rho0_soft (g-space): 0.0000043936
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 48
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B2CCCCE13B7
#1 0x2B2CCCCE19CE
#2 0x2B2CCD99614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/4H2O-mix-disk-ram.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000
energy_gap : 0.08000000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 40.0000000000
Electronic density on regular grids: -32.6439961108 7.3560038892
Core density on regular grids: 40.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -56.3151903089 -48.9591908171
Total Rho_soft + Rho1_hard - Rho1_soft -39.9999956026
Total charge density (r-space): 0.0000043974
Total Rho_soft + Rho0_soft (g-space): 0.0000043936
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 48
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AEC28FD93B7
#1 0x2AEC28FD99CE
#2 0x2AEC29C8E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000
energy_gap : 0.08000000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 40.0000000000
Electronic density on regular grids: -32.6439961108 7.3560038892
Core density on regular grids: 40.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -56.3151903089 -48.9591908171
Total Rho_soft + Rho1_hard - Rho1_soft -39.9999956026
Total charge density (r-space): 0.0000043974
Total Rho_soft + Rho0_soft (g-space): 0.0000043936
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 48
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B7B0FC213B7
#1 0x2B7B0FC219CE
#2 0x2B7B108D614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/H2O-hfx-emd.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: T
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999898 0.0000000102
Core density on regular grids: 7.9999999998 -0.0000000002
Total charge density on r-space grids: 0.0000000099
Total charge density g-space grids: 0.0000000099
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 84
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B43C55D13B7
#1 0x2B43C55D19CE
#2 0x2B43C628614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/H2O-hfx-emd-restart.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: T
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999898 0.0000000102
Core density on regular grids: 7.9999999998 -0.0000000002
Total charge density on r-space grids: 0.0000000099
Total charge density g-space grids: 0.0000000099
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 84
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B820F1093B7
#1 0x2B820F1099CE
#2 0x2B820FDBE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/H2O-hfx-atprop.inp.out
Potential Energy :: -0.897409489620
Virial (-V/T) :: 1.889244348347
Core Energy :: -0.478923189740
XC Energy :: -0.248206713182
Coulomb Energy :: 0.304730165431
Total Pseudopotential Energy :: -0.971460622099
Local Pseudopotential Energy :: -0.971460622099
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.175276802303
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.193019 -5.252324
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999939 0.0000000061
Core density on regular grids: 7.9999999998 -0.0000000002
Total charge density on r-space grids: 0.0000000059
Total charge density g-space grids: 0.0000000059
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 94
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AFBE4CC13B7
#1 0x2AFBE4CC19CE
#2 0x2AFBE597614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/H2O-hfx-ls-emd.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: T
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9996582910 0.0003417090
Core density on regular grids: 8.0002154790 0.0002154790
Total charge density on r-space grids: 0.0005571880
Total charge density g-space grids: 0.0005571880
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 43
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B97468E93B7
#1 0x2B97468E99CE
#2 0x2B974759E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/H2O-hfx-ls-rtp.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: T
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9996582910 0.0003417090
Core density on regular grids: 8.0002154790 0.0002154790
Total charge density on r-space grids: 0.0005571880
Total charge density g-space grids: 0.0005571880
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 43
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AB6505213B7
#1 0x2AB6505219CE
#2 0x2AB6511D614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/H2O-hfx-ls-rtp-bch.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: T
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9996582910 0.0003417090
Core density on regular grids: 8.0002154790 0.0002154790
Total charge density on r-space grids: 0.0005571880
Total charge density g-space grids: 0.0005571880
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 43
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B00C9CE93B7
#1 0x2B00C9CE99CE
#2 0x2B00CA99E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx/H2O-hfx-ls-emd-bch.inp.out
2 0.152715E-03 -0.421823592621
3 0.191771E-07 -0.421823616492
Energy components [Hartree] Total Energy :: -0.421823616492
Band Energy :: -0.187807257666
Kinetic Energy :: 0.477232994467
Potential Energy :: -0.899056610959
Virial (-V/T) :: 1.883894494688
Core Energy :: -0.480275199607
XC Energy :: -0.252117295815
Coulomb Energy :: 0.310568878930
Total Pseudopotential Energy :: -0.974172273113
Local Pseudopotential Energy :: -0.974172273113
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.166640790389
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.187807 -5.110495
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9998362236 0.0001637764
Core density on regular grids: 8.0002154790 0.0002154790
Total charge density on r-space grids: 0.0003792553
Total charge density g-space grids: 0.0003792553
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 43
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B987F7793B7
#1 0x2B987F7799CE
#2 0x2B988042E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-analytical.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -8.0000265596 -0.0000265596
Core density on regular grids: 8.0027504011 0.0027504011
Total charge density on r-space grids: 0.0027238416
Total charge density g-space grids: 0.0027238416
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 42
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B95198693B7
#1 0x2B95198699CE
#2 0x2B951A51E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-numerical.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -8.0000265596 -0.0000265596
Core density on regular grids: 8.0027504011 0.0027504011
Total charge density on r-space grids: 0.0027238416
Total charge density g-space grids: 0.0027238416
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 41
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B2A14A613B7
#1 0x2B2A14A619CE
#2 0x2B2A1571614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-qps/H2O-ADMMP-OPTX.inp.out
Potential Energy :: -0.898318173233
Virial (-V/T) :: 1.884892295272
Core Energy :: -0.480162322097
XC Energy :: -0.252039893580
Coulomb Energy :: 0.310472638772
Total Pseudopotential Energy :: -0.973405372468
Local Pseudopotential Energy :: -0.973405372468
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.166544540437
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.187784 -5.109862
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9997153607 0.0002846393
Core density on regular grids: 8.0003680680 0.0003680680
Total charge density on r-space grids: 0.0006527073
Total charge density g-space grids: 0.0006527073
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 49
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B37382993B7
#1 0x2B37382999CE
#2 0x2B3738F4E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-qps/H2O-ADMMS.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9997153607 0.0002846393
Core density on regular grids: 8.0003680680 0.0003680680
Total charge density on r-space grids: 0.0006527073
Total charge density g-space grids: 0.0006527073
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 49
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2BA79AA093B7
#1 0x2BA79AA099CE
#2 0x2BA79B6BE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-qps/H2O-ADMMQ_debug_forces.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9997157839 0.0002842161
Core density on regular grids: 8.0003680680 0.0003680680
Total charge density on r-space grids: 0.0006522841
Total charge density g-space grids: 0.0006522841
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 50
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B1F3F8893B7
#1 0x2B1F3F8899CE
#2 0x2B1F4053E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-qps/O2-triplett-ADMMP-debug_forces.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 12.0000000000
Electronic density on regular grids: -11.9785741384 0.0214258616
Core density on regular grids: 12.0299255529 0.0299255529
Total charge density on r-space grids: 0.0513514146
Total charge density g-space grids: 0.0513514146
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 38
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B1FBFEC13B7
#1 0x2B1FBFEC19CE
#2 0x2B1FC0B7614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-qps/O2-triplett-ADMMS.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 12.0000000000
Electronic density on regular grids: -11.9988322480 0.0011677520
Core density on regular grids: 12.0000722484 0.0000722484
Total charge density on r-space grids: 0.0012400004
Total charge density g-space grids: 0.0012400004
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 49
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AFEE43913B7
#1 0x2AFEE43919CE
#2 0x2AFEE504614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
5 5.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0364459547 1.9635540453
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1379031871 -13.1743491966
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000257
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 143
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B880BE393B7
#1 0x2B880BE399CE
#2 0x2B880CAEE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0364459547 1.9635540453
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1379031871 -13.1743491966
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000257
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 119
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AD4AF7693B7
#1 0x2AD4AF7699CE
#2 0x2AD4B041E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-ri-rpa/RI_RPA_H2O.inp.out
*** 16:24:55 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
*** :: Density hits the upper boundary of the system in ***
*** XY-planeps_wavelet_methods.F line 275 ***
*** 16:24:55 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
*** :: Density hits the upper boundary of the system in ***
*** XZ-planeps_wavelet_methods.F line 250 ***
*** 16:24:55 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
*** :: Density hits the upper boundary of the system in ***
*** XY-planeps_wavelet_methods.F line 275 ***
RI_INFO| Minimum required memory per MPI process: 0.10 MB
RI_INFO| Available memory per MPI process: 94.38 MB
RI_INFO| Group size for frequency integration: 1
INTEG_INFO| Clenshaw-Curtius quadrature
INTEG_INFO| Number of integration points: 40
INTEG_INFO| Number of integration points per RPA group: 40
MATRIX_INFO| Number row processes: 1
MATRIX_INFO| Number column processes: 1
MATRIX_INFO| Row block size: 38
MATRIX_INFO| Column block size: 41
INTEG_INFO| Scaling parameter: 1.00000
PERFORMANCE| PDGEMM flop rate (Gflops / MPI rank): 0.10
Total RI-RPA Time= 19.167915
RI-RPA energy = -0.30156256273937
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 104
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AE4211413B7
#1 0x2AE4211419CE
#2 0x2AE421DF614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-ri-rpa/RI_RPA_CH3.inp.out
*** 16:25:24 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
*** :: Density hits the upper boundary of the system in ***
*** YZ-planeps_wavelet_methods.F line 263 ***
*** 16:25:24 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
*** :: Density hits the upper boundary of the system in ***
*** XY-planeps_wavelet_methods.F line 275 ***
RI_INFO| Minimum required memory per MPI process: 0.14 MB
RI_INFO| Available memory per MPI process: 376.92 MB
RI_INFO| Group size for frequency integration: 1
INTEG_INFO| Clenshaw-Curtius quadrature
INTEG_INFO| Number of integration points: 20
INTEG_INFO| Number of integration points per RPA group: 20
MATRIX_INFO| Number row processes: 1
MATRIX_INFO| Number column processes: 1
MATRIX_INFO| Row block size: 48
MATRIX_INFO| Column block size: 48
MATRIX_INFO| Number row processes: 1
MATRIX_INFO| Number column processes: 1
MATRIX_INFO| Row block size: 37
MATRIX_INFO| Column block size: 48
INTEG_INFO| Scaling parameter: 0.84460
PERFORMANCE| PDGEMM flop rate (Gflops / MPI rank): 0.16
Total RI-RPA Time= 22.570541
RI-RPA energy = -0.24319338206982
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 122
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B959BE013B7
#1 0x2B959BE019CE
#2 0x2B959CAB614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp.out
*** 16:25:48 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
*** :: Density hits the upper boundary of the system in ***
*** XY-planeps_wavelet_methods.F line 275 ***
*** 16:25:48 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
*** :: Density hits the upper boundary of the system in ***
*** XZ-planeps_wavelet_methods.F line 250 ***
*** 16:25:48 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
*** :: Density hits the upper boundary of the system in ***
*** XY-planeps_wavelet_methods.F line 275 ***
RI_INFO| Minimum required memory per MPI process: 0.10 MB
RI_INFO| Available memory per MPI process: 94.36 MB
RI_INFO| Group size for frequency integration: 1
INTEG_INFO| Clenshaw-Curtius quadrature
INTEG_INFO| Number of integration points: 40
INTEG_INFO| Number of integration points per RPA group: 40
MATRIX_INFO| Number row processes: 1
MATRIX_INFO| Number column processes: 1
MATRIX_INFO| Row block size: 38
MATRIX_INFO| Column block size: 41
INTEG_INFO| Scaling parameter: 1.00000
PERFORMANCE| PDGEMM flop rate (Gflops / MPI rank): 0.10
Total RI-RPA Time= 19.070939
RI-RPA energy = -0.30156256273937
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 104
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AE1743F13B7
#1 0x2AE1743F19CE
#2 0x2AE1750A614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp.out
*** XZ-planeps_wavelet_methods.F line 250 ***
*** 16:26:16 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
*** :: Density hits the upper boundary of the system in ***
*** XY-planeps_wavelet_methods.F line 275 ***
RI_INFO| Minimum required memory per MPI process: 0.10 MB
RI_INFO| Available memory per MPI process: 94.38 MB
RI_INFO| Group size for frequency integration: 1
INTEG_INFO| MINIMAX quadrature
INTEG_INFO| Number of integration points: 6
INTEG_INFO| Number of integration points per RPA group: 6
MATRIX_INFO| Number row processes: 1
MATRIX_INFO| Number column processes: 1
MATRIX_INFO| Row block size: 38
MATRIX_INFO| Column block size: 41
INTEG_INFO| Range for the minimax approximation: 15.3628
INTEG_INFO| Minimax parameters: Weights Abscissas
2.4020920440 0.2911801041
3.3673819385 0.9888221435
5.8796382481 2.1011202445
11.6580532130 4.1923542329
26.7918305777 8.6583808338
98.9293813317 21.4829900019
PERFORMANCE| PDGEMM flop rate (Gflops / MPI rank): 0.10
Total RI-RPA Time= 19.116768
RI-RPA energy = -0.30156184834470
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 104
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B71339B13B7
#1 0x2B71339B19CE
#2 0x2B713466614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-wfn-fitting/CH3-HSE06.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AE66C1813B7
#1 0x2AE66C1819CE
#2 0x2AE66CE3614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-wfn-fitting/CH3-PBE0.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AFCDA4D93B7
#1 0x2AFCDA4D99CE
#2 0x2AFCDB18E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AE7C5B113B7
#1 0x2AE7C5B119CE
#2 0x2AE7C67C614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 96
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B92C91713B7
#1 0x2B92C91719CE
#2 0x2B92C9E2614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-wfn-fitting/CH4-PBE0.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 95
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2BA6E4E293B7
#1 0x2BA6E4E299CE
#2 0x2BA6E5ADE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-wfn-fitting/CH4-PBE0_TC.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 96
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B030A0193B7
#1 0x2B030A0199CE
#2 0x2B030ACCE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-ri-mp2/RI_MP2_H2O.inp.out
Potential Energy :: -0.898139958300
Virial (-V/T) :: 1.885385016858
Core Energy :: -0.480186100695
XC Energy :: -0.251990234358
Coulomb Energy :: 0.310405898241
Total Pseudopotential Energy :: -0.973216066998
Local Pseudopotential Energy :: -0.973216066998
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.166604448159
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.187876 -5.112366
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9995992626 0.0004007374
Core density on regular grids: 8.0007013621 0.0007013621
Total charge density on r-space grids: 0.0011020994
Total charge density g-space grids: 0.0011020994
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 65
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2BA44BD013B7
#1 0x2BA44BD019CE
#2 0x2BA44C9B614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-ri-mp2/RI_MP2_CH3.inp.out
Potential Energy :: -0.898139958300
Virial (-V/T) :: 1.885385016858
Core Energy :: -0.480186100695
XC Energy :: -0.251990234358
Coulomb Energy :: 0.310405898241
Total Pseudopotential Energy :: -0.973216066998
Local Pseudopotential Energy :: -0.973216066998
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.166604448159
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.187876 -5.112366
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
3 3.500 0.857
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000026016 -0.0000026016
Core density on regular grids: 7.0004778355 0.0004778355
Total charge density on r-space grids: 0.0004752339
Total charge density g-space grids: 0.0004752339
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 69
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2ADC3BC193B7
#1 0x2ADC3BC199CE
#2 0x2ADC3C8CE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-ri-mp2/opt_basis_O_ext_init.inp.out
DBCSR| Multiplication driver SMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Multiplication size stacks 3
**** **** ****** ** PROGRAM STARTED AT 2015-06-04 16:35:10.258
***** ** *** *** ** PROGRAM STARTED ON t-cn1121.hpc2n.umu.se
** **** ****** PROGRAM STARTED BY bbrydsoe
***** ** ** ** ** PROGRAM PROCESS ID 12002
**** ** ******* ** PROGRAM STARTED IN /pfs/nobackup/home/b/bbrydsoe/cp2k/cp
2k/TEST-Linux-x86-64-gfortran-sopt-20
15-06-04_15-29-33/tests/QS/regtest-ri
-mp2
CP2K| version string: CP2K version 2.6.1
CP2K| source code revision number: svn:15284
CP2K| is freely available from http://www.cp2k.org/
CP2K| Program compiled at Thu Jun 4 15:19:57 CEST 2015
CP2K| Program compiled on t-cn1121.hpc2n.umu.se
CP2K| Program compiled for Linux-x86-64-gfortran
CP2K| Input file name opt_basis_O_ext_init.inp
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B405CCA13B7
#1 0x2B405CCA19CE
#2 0x2B405D95614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-ri-mp2/opt_basis_O_auto_gen.inp.out
DBCSR| Multiplication driver SMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Multiplication size stacks 3
**** **** ****** ** PROGRAM STARTED AT 2015-06-04 16:35:11.637
***** ** *** *** ** PROGRAM STARTED ON t-cn1121.hpc2n.umu.se
** **** ****** PROGRAM STARTED BY bbrydsoe
***** ** ** ** ** PROGRAM PROCESS ID 12068
**** ** ******* ** PROGRAM STARTED IN /pfs/nobackup/home/b/bbrydsoe/cp2k/cp
2k/TEST-Linux-x86-64-gfortran-sopt-20
15-06-04_15-29-33/tests/QS/regtest-ri
-mp2
CP2K| version string: CP2K version 2.6.1
CP2K| source code revision number: svn:15284
CP2K| is freely available from http://www.cp2k.org/
CP2K| Program compiled at Thu Jun 4 15:19:57 CEST 2015
CP2K| Program compiled on t-cn1121.hpc2n.umu.se
CP2K| Program compiled for Linux-x86-64-gfortran
CP2K| Input file name opt_basis_O_auto_gen.inp
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B5FE93213B7
#1 0x2B5FE93219CE
#2 0x2B5FE9FD614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-ri-mp2/opt_basis_O_num_func.inp.out
DBCSR| Multiplication driver SMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Multiplication size stacks 3
**** **** ****** ** PROGRAM STARTED AT 2015-06-04 16:35:12.986
***** ** *** *** ** PROGRAM STARTED ON t-cn1121.hpc2n.umu.se
** **** ****** PROGRAM STARTED BY bbrydsoe
***** ** ** ** ** PROGRAM PROCESS ID 12129
**** ** ******* ** PROGRAM STARTED IN /pfs/nobackup/home/b/bbrydsoe/cp2k/cp
2k/TEST-Linux-x86-64-gfortran-sopt-20
15-06-04_15-29-33/tests/QS/regtest-ri
-mp2
CP2K| version string: CP2K version 2.6.1
CP2K| source code revision number: svn:15284
CP2K| is freely available from http://www.cp2k.org/
CP2K| Program compiled at Thu Jun 4 15:19:57 CEST 2015
CP2K| Program compiled on t-cn1121.hpc2n.umu.se
CP2K| Program compiled for Linux-x86-64-gfortran
CP2K| Input file name opt_basis_O_num_func.inp
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B77214A13B7
#1 0x2B77214A19CE
#2 0x2B772215614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-OFF.inp.out
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0037783225 -0.0037783225
Core density on regular grids: 15.9466712329 -0.0533287671
Total charge density on r-space grids: -0.0571070896
Total charge density g-space grids: -0.0571070896
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 97
*** 16:37:27 WARNING in hfx_energy_potential:integrate_four_center :: The ***
*** Kohn Sham matrix is not 100% occupied. This may result in uncorrect ***
*** Hartree-Fock results. Try to decrease EPS_PGF_ORB and ***
*** EPS_FILTER_MATRIX in the QS section. ***
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AAB6A0413B7
#1 0x2AAB6A0419CE
#2 0x2AAB6ACF614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-FULL.inp.out
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0037783225 -0.0037783225
Core density on regular grids: 15.9466712329 -0.0533287671
Total charge density on r-space grids: -0.0571070896
Total charge density g-space grids: -0.0571070896
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 98
*** 16:37:28 WARNING in hfx_energy_potential:integrate_four_center :: The ***
*** Kohn Sham matrix is not 100% occupied. This may result in uncorrect ***
*** Hartree-Fock results. Try to decrease EPS_PGF_ORB and ***
*** EPS_FILTER_MATRIX in the QS section. ***
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B4E20EC13B7
#1 0x2B4E20EC19CE
#2 0x2B4E21B7614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-BLOCKED.inp.out
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0037783225 -0.0037783225
Core density on regular grids: 15.9466712329 -0.0533287671
Total charge density on r-space grids: -0.0571070896
Total charge density g-space grids: -0.0571070896
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 97
*** 16:37:29 WARNING in hfx_energy_potential:integrate_four_center :: The ***
*** Kohn Sham matrix is not 100% occupied. This may result in uncorrect ***
*** Hartree-Fock results. Try to decrease EPS_PGF_ORB and ***
*** EPS_FILTER_MATRIX in the QS section. ***
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B64E71793B7
#1 0x2B64E71799CE
#2 0x2B64E7E2E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-4/MD-1.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 96
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B94AAC193B7
#1 0x2B94AAC199CE
#2 0x2B94AB8CE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-4/MD-2_OT.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 96
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2ADEA2FD93B7
#1 0x2ADEA2FD99CE
#2 0x2ADEA3C8E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-4/MD-2_no_OT.inp.out
Potential Energy :: -0.888113712060
Virial (-V/T) :: 1.915114809241
Core Energy :: -0.479953896523
XC Energy :: -0.245504363650
Coulomb Energy :: 0.301083697210
Total Pseudopotential Energy :: -0.962570132454
Local Pseudopotential Energy :: -0.962570132454
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188770868335
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197817 -5.382885
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 96
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B05BAFC13B7
#1 0x2B05BAFC19CE
#2 0x2B05BBC7614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp.out
Band Energy :: -0.233121027105
Kinetic Energy :: 0.424055116707
Potential Energy :: -0.869428365590
Virial (-V/T) :: 2.050272078646
Core Energy :: -0.495782636313
XC Energy :: -0.232278681357
Coulomb Energy :: 0.282688068786
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.233121 -6.343546
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -7.9406867772 2.0593132228
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -22.3928045176 -20.3334913454
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999495
Total charge density (r-space): 0.0000000505
Total Rho_soft + Rho0_soft (g-space): -0.0000000214
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 250
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2ABC381513B7
#1 0x2ABC381519CE
#2 0x2ABC38E0614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-double-hybrid-3/CH3_B2PLYP_allelec.inp.out
1 0 1.000 -0.232362 -6.322888
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
4 4.500 0.889
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 9.0000000000
Electronic density on regular grids: -7.1475830065 1.8524169935
Core density on regular grids: 9.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -22.5082681376 -20.6558511369
Total Rho_soft + Rho1_hard - Rho1_soft -9.0000000071
Total charge density (r-space): -0.0000000071
Total Rho_soft + Rho0_soft (g-space): -0.0000000244
*** 16:40:52 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
*** :: Density hits the lower boundary of the system in ***
*** YZ-planeps_wavelet_methods.F line 259 ***
*** 16:40:52 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
*** :: Density hits the upper boundary of the system in ***
*** YZ-planeps_wavelet_methods.F line 263 ***
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 204
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B455DF593B7
#1 0x2B455DF599CE
#2 0x2B455EC0E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-mp2-stress/H2O_stress_an.inp.out
MP2| using RI-MP2-GPW
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
CELL| Volume [angstrom^3]: 125.000
CELL| Vector a [angstrom]: 5.000 0.000 0.000 |a| = 5.000
CELL| Vector b [angstrom]: 0.000 5.000 0.000 |b| = 5.000
CELL| Vector c [angstrom]: 0.000 0.000 5.000 |c| = 5.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Number of orbital functions: 23
Number of independent orbital functions: 23
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B90E44113B7
#1 0x2B90E44119CE
#2 0x2B90E50C614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-mp2-stress/H2_stress_num.inp.out
MP2| using RI-MP2-GPW
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
CELL| Volume [angstrom^3]: 125.000
CELL| Vector a [angstrom]: 5.000 0.000 0.000 |a| = 5.000
CELL| Vector b [angstrom]: 0.000 5.000 0.000 |b| = 5.000
CELL| Vector c [angstrom]: 0.000 0.000 5.000 |c| = 5.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
Number of electrons: 2
Number of occupied orbitals: 1
Number of molecular orbitals: 1
Number of orbital functions: 10
Number of independent orbital functions: 10
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B16E80793B7
#1 0x2B16E80799CE
#2 0x2B16E8D2E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-4/CH4-PBE0_TC.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999964703 0.0000035297
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: 0.0000005089
Total charge density g-space grids: 0.0000005089
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 91
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AC2BA1513B7
#1 0x2AC2BA1519CE
#2 0x2AC2BAE0614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-4/CH3-PBE0_TC.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000273582 -0.0000273582
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001694331
Total charge density g-space grids: 0.0001694331
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 107
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AF8D38813B7
#1 0x2AF8D38819CE
#2 0x2AF8D453614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-4/CH3-PBE0_TC_LRC.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000273582 -0.0000273582
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001694331
Total charge density g-space grids: 0.0001694331
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 107
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2ADCF03793B7
#1 0x2ADCF03799CE
#2 0x2ADCF102E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-4/CH4-PBE0_TC_LRC.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999964703 0.0000035297
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: 0.0000005089
Total charge density g-space grids: 0.0000005089
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 91
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AFA5E3D93B7
#1 0x2AFA5E3D99CE
#2 0x2AFA5F08E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-4/farming-1.inp.out
**** **** ****** ** PROGRAM STARTED AT 2015-06-04 16:42:13.620
***** ** *** *** ** PROGRAM STARTED ON t-cn1121.hpc2n.umu.se
** **** ****** PROGRAM STARTED BY bbrydsoe
***** ** ** ** ** PROGRAM PROCESS ID 33532
**** ** ******* ** PROGRAM STARTED IN /pfs/nobackup/home/b/bbrydsoe/cp2k/cp
2k/TEST-Linux-x86-64-gfortran-sopt-20
15-06-04_15-29-33/tests/QS/regtest-hy
brid-4
CP2K| version string: CP2K version 2.6.1
CP2K| source code revision number: svn:15284
CP2K| is freely available from http://www.cp2k.org/
CP2K| Program compiled at Thu Jun 4 15:19:57 CEST 2015
CP2K| Program compiled on t-cn1121.hpc2n.umu.se
CP2K| Program compiled for Linux-x86-64-gfortran
CP2K| Input file name farming-1.inp
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2ABDABC913B7
#1 0x2ABDABC919CE
#2 0x2ABDAC94614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-4/Ne_hybrid-rcam-b3lyp_tc.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000
energy_gap : 0.08000000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -6.7061349448 3.2938650552
Core density on regular grids: 10.0000000000 0.0000000000
Hard and soft densities (Lebedev): -10.0000000612 -6.7061349454
Total Rho_soft + Rho1_hard - Rho1_soft -10.0000000606
Total charge density (r-space): -0.0000000606
Total Rho_soft + Rho0_soft (g-space): -0.0000000452
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 75
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B6887DE93B7
#1 0x2B6887DE99CE
#2 0x2B6888A9E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-4/Ne-periodic-shortrange.inp.out
Virial (-V/T) :: 2.000384163998
Core Energy :: -182.509363580173
XC Energy :: -11.769384105957
Coulomb Energy :: 66.140609419946
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -30.269175 -823.666129
2 0 2.000 -1.274133 -34.670924
1 1 6.000 -0.444931 -12.107188
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
60 60.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 60.0000000000
Electronic density on regular grids: -40.2368096723 19.7631903277
Core density on regular grids: 60.0000000000 0.0000000000
Hard and soft densities (Lebedev): -60.0279300166 -40.2647393217
Total Rho_soft + Rho1_hard - Rho1_soft -60.0000003672
Total charge density (r-space): -0.0000003672
Total Rho_soft + Rho0_soft (g-space): -0.0000002744
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 119
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AD4068E13B7
#1 0x2AD4068E19CE
#2 0x2AD40759614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-double-hybrid-2/H2O_B2GPPLYP.inp.out
Band Energy :: -0.233121027105
Kinetic Energy :: 0.424055116707
Potential Energy :: -0.869428365590
Virial (-V/T) :: 2.050272078646
Core Energy :: -0.495782636313
XC Energy :: -0.232278681357
Coulomb Energy :: 0.282688068786
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.233121 -6.343546
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -7.9406867772 2.0593132228
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -22.3928045176 -20.3334913454
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999495
Total charge density (r-space): 0.0000000505
Total Rho_soft + Rho0_soft (g-space): -0.0000000214
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 244
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B1DECEC93B7
#1 0x2B1DECEC99CE
#2 0x2B1DEDB7E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-double-hybrid-2/H2O_DSD-BLYP.inp.out
Band Energy :: -0.233121027105
Kinetic Energy :: 0.424055116707
Potential Energy :: -0.869428365590
Virial (-V/T) :: 2.050272078646
Core Energy :: -0.495782636313
XC Energy :: -0.232278681357
Coulomb Energy :: 0.282688068786
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.233121 -6.343546
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -7.9406867772 2.0593132228
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -22.3928045176 -20.3334913454
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999495
Total charge density (r-space): 0.0000000505
Total Rho_soft + Rho0_soft (g-space): -0.0000000214
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 244
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2ABE4F1313B7
#1 0x2ABE4F1319CE
#2 0x2ABE4FDE614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-periodic/H2O-trunc-2.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.004 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0373207107 1.9626792893
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1338080555 -13.1711288210
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000226
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 50
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B47B51593B7
#1 0x2B47B51599CE
#2 0x2B47B5E0E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-periodic/H2O-trunc-auto.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.004 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0373207107 1.9626792893
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1338080555 -13.1711288210
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000226
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 50
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B4012B213B7
#1 0x2B4012B219CE
#2 0x2B40137D614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-periodic/H2O-coul-0.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.004 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0373207107 1.9626792893
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1338080555 -13.1711288210
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000226
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 50
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B24FD0D93B7
#1 0x2B24FD0D99CE
#2 0x2B24FDD8E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-periodic/H2O-trunc-auto-md.inp.out
Band Energy :: -0.206818432421
Kinetic Energy :: 0.465028716074
Potential Energy :: -0.902310382584
Virial (-V/T) :: 1.940332610430
Core Energy :: -0.494505597754
XC Energy :: -0.248733433978
Coulomb Energy :: 0.305957365222
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.206818 -5.627816
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.002 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -7.8368777551 2.1631222449
Core density on regular grids: 2.0000000663 -7.9999999337
Hard and soft densities (Lebedev): -8.5451957912 -6.3820735608
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999856
Total charge density (r-space): -7.9999999193
Total Rho_soft + Rho0_soft (g-space): 0.0000000514
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 51
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B2D757793B7
#1 0x2B2D757799CE
#2 0x2B2D7642E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-periodic/CH3-trunc-auto.inp.out
Band Energy :: -0.206818432421
Kinetic Energy :: 0.465028716074
Potential Energy :: -0.902310382584
Virial (-V/T) :: 1.940332610430
Core Energy :: -0.494505597754
XC Energy :: -0.248733433978
Coulomb Energy :: 0.305957365222
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.206818 -5.627816
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
4 4.500 0.889
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 9.0000000000
Electronic density on regular grids: -7.0829236900 1.9170763100
Core density on regular grids: 3.0000000994 -5.9999999006
Hard and soft densities (Lebedev): -8.2977219839 -6.3806456715
Total Rho_soft + Rho1_hard - Rho1_soft -9.0000000024
Total charge density (r-space): -5.9999999031
Total Rho_soft + Rho0_soft (g-space): 0.0000000888
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 69
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B6CB2BF13B7
#1 0x2B6CB2BF19CE
#2 0x2B6CB38A614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-periodic/CH3-trunc-1.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
4 4.500 0.889
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 9.0000000000
Electronic density on regular grids: -7.2337121565 1.7662878435
Core density on regular grids: 9.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -18.0583875094 -16.2920996581
Total Rho_soft + Rho1_hard - Rho1_soft -9.0000000078
Total charge density (r-space): -0.0000000078
Total Rho_soft + Rho0_soft (g-space): -0.0000000201
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 69
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AE70ECE13B7
#1 0x2AE70ECE19CE
#2 0x2AE70F99614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-periodic/CH3-trunc-auto-md.inp.out
Band Energy :: -0.206818432421
Kinetic Energy :: 0.465028716074
Potential Energy :: -0.902310382584
Virial (-V/T) :: 1.940332610430
Core Energy :: -0.494505597754
XC Energy :: -0.248733433978
Coulomb Energy :: 0.305957365222
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.206818 -5.627816
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
4 4.500 0.889
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 9.0000000000
Electronic density on regular grids: -7.0829236900 1.9170763100
Core density on regular grids: 3.0000000994 -5.9999999006
Hard and soft densities (Lebedev): -8.2977219839 -6.3806456715
Total Rho_soft + Rho1_hard - Rho1_soft -9.0000000024
Total charge density (r-space): -5.9999999031
Total Rho_soft + Rho0_soft (g-space): 0.0000000888
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 70
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AF1747613B7
#1 0x2AF1747619CE
#2 0x2AF17541614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-periodic/CH3-coul-0.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
4 4.500 0.889
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 9.0000000000
Electronic density on regular grids: -7.2337121565 1.7662878435
Core density on regular grids: 9.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -18.0583875094 -16.2920996581
Total Rho_soft + Rho1_hard - Rho1_soft -9.0000000078
Total charge density (r-space): -0.0000000078
Total Rho_soft + Rho0_soft (g-space): -0.0000000201
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 69
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B3A7C7D13B7
#1 0x2B3A7C7D19CE
#2 0x2B3A7D48614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-periodic/h2o-respa.inp.out
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
************************** Velocities initialization **************************
Initial Temperature 300.00 K
COM velocity: -0.000000000000 0.000000000000 0.000000000000
*******************************************************************************
Number of electrons: 10
Number of occupied orbitals: 5
Number of molecular orbitals: 5
Number of orbital functions: 24
Number of independent orbital functions: 24
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B71B19513B7
#1 0x2B71B19519CE
#2 0x2B71B260614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-mp2-3/H2O-03.inp.out
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
added MOs 19 1000
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
MP2| using MP2 GPW style
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 23
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
------------------------------------------------------------------------------
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B3D4D4093B7
#1 0x2B3D4D4099CE
#2 0x2B3D4E0BE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-mp2-3/CH3_GPW.inp.out
Potential Energy :: -0.898139958300
Virial (-V/T) :: 1.885385016858
Core Energy :: -0.480186100695
XC Energy :: -0.251990234358
Coulomb Energy :: 0.310405898241
Total Pseudopotential Energy :: -0.973216066998
Local Pseudopotential Energy :: -0.973216066998
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.166604448159
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.187876 -5.112366
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
3 3.500 0.857
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000000000 0.0000000000
Core density on regular grids: 6.9999999999 -0.0000000001
Total charge density on r-space grids: -0.0000000001
Total charge density g-space grids: -0.0000000001
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 139
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B02ED0193B7
#1 0x2B02ED0199CE
#2 0x2B02EDCCE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B5B084513B7
#1 0x2B5B084519CE
#2 0x2B5B0910614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp.out
Potential Energy :: -0.888113712060
Virial (-V/T) :: 1.915114809241
Core Energy :: -0.479953896523
XC Energy :: -0.245504363650
Coulomb Energy :: 0.301083697210
Total Pseudopotential Energy :: -0.962570132454
Local Pseudopotential Energy :: -0.962570132454
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188770868335
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197817 -5.382885
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
3 3.500 0.857
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B148C6693B7
#1 0x2B148C6699CE
#2 0x2B148D31E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-2/CH3-BP-CAUCHY.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2BA37EDB93B7
#1 0x2BA37EDB99CE
#2 0x2BA37FA6E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-2/CH3-BP-CAUCHY_OT_OFF.inp.out
Potential Energy :: -0.888113712060
Virial (-V/T) :: 1.915114809241
Core Energy :: -0.479953896523
XC Energy :: -0.245504363650
Coulomb Energy :: 0.301083697210
Total Pseudopotential Energy :: -0.962570132454
Local Pseudopotential Energy :: -0.962570132454
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188770868335
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197817 -5.382885
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
3 3.500 0.857
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AD03D4913B7
#1 0x2AD03D4919CE
#2 0x2AD03E14614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-2/CH4-BP-MO_DIAG.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 95
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B007ACB13B7
#1 0x2B007ACB19CE
#2 0x2B007B96614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-2/CH4-BP-MO_NO_DIAG.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 95
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2ACF473D13B7
#1 0x2ACF473D19CE
#2 0x2ACF4808614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-2/CH4-BP-NONE.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 95
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B55FCF813B7
#1 0x2B55FCF819CE
#2 0x2B55FDC3614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-dm/CH3-BP-McWeeny.inp.out
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
Hotelling iter 1 1.00000000 0.489E+00 0.001 0.407
Hotelling iter 2 1.00000000 0.571E+00 0.001 0.973
Hotelling iter 3 1.00000000 0.345E+00 0.001 0.998
Hotelling iter 4 1.00000000 0.146E+00 0.001 1.020
Hotelling iter 5 1.00000000 0.353E-01 0.001 1.025
Hotelling iter 6 1.00000000 0.268E-02 0.001 1.025
Hotelling iter 7 1.00000000 0.163E-04 0.001 1.025
Hotelling iter 8 1.00000000 0.605E-09 0.001 1.011
Hotelling iter 9 1.00000000 0.444E-15 0.001 1.025
McWeeny-Step 1: Deviation of idempotency 0.30728508
McWeeny-Step 2: Deviation of idempotency 0.15481086
McWeeny-Step 3: Deviation of idempotency 0.03742741
McWeeny-Step 4: Deviation of idempotency 0.00204351
McWeeny-Step 5: Deviation of idempotency 0.00000596
McWeeny-Step 6: Deviation of idempotency 0.00000000
McWeeny-Step 1: Deviation of idempotency 0.08597940
McWeeny-Step 2: Deviation of idempotency 0.02386085
McWeeny-Step 3: Deviation of idempotency 0.00196299
McWeeny-Step 4: Deviation of idempotency 0.00001331
McWeeny-Step 5: Deviation of idempotency 0.00000000
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B7AC76693B7
#1 0x2B7AC76699CE
#2 0x2B7AC831E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-dm/CH3-BP-NONE_DM.inp.out
Hotelling iter 72 1.00000000 0.222E-15 0.001 1.034
Hotelling iter 73 1.00000000 0.222E-15 0.001 1.034
Hotelling iter 74 1.00000000 0.111E-15 0.001 1.018
Hotelling iter 75 1.00000000 0.222E-15 0.001 1.036
Hotelling iter 76 1.00000000 0.222E-15 0.001 1.021
Hotelling iter 77 1.00000000 0.222E-15 0.001 1.031
Hotelling iter 78 1.00000000 0.333E-15 0.001 1.032
Hotelling iter 79 1.00000000 0.222E-15 0.001 1.020
Hotelling iter 80 1.00000000 0.222E-15 0.001 1.035
Hotelling iter 81 1.00000000 0.908E-16 0.001 1.036
Hotelling iter 82 1.00000000 0.175E-15 0.001 1.022
Hotelling iter 83 1.00000000 0.222E-15 0.001 1.034
Hotelling iter 84 1.00000000 0.333E-15 0.001 1.036
Hotelling iter 85 1.00000000 0.222E-15 0.001 1.018
Hotelling iter 86 1.00000000 0.269E-15 0.001 1.033
Hotelling iter 87 1.00000000 0.175E-15 0.001 1.033
Hotelling iter 88 1.00000000 0.222E-15 0.001 1.021
Hotelling iter 89 1.00000000 0.222E-15 0.001 1.036
Hotelling iter 90 1.00000000 0.175E-15 0.001 1.034
Hotelling iter 91 1.00000000 0.222E-15 0.001 1.020
Hotelling iter 92 1.00000000 0.333E-15 0.001 1.033
Hotelling iter 93 1.00000000 0.222E-15 0.001 1.031
Hotelling iter 94 1.00000000 0.222E-15 0.001 1.018
Hotelling iter 95 1.00000000 0.222E-15 0.001 1.033
Hotelling iter 96 1.00000000 0.232E-15 0.001 1.033
Hotelling iter 97 1.00000000 0.158E-15 0.001 1.016
Hotelling iter 98 1.00000000 0.222E-15 0.001 1.030
Hotelling iter 99 1.00000000 0.222E-15 0.001 1.030
Hotelling iter 100 1.00000000 0.222E-15 0.001 1.017
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2BAA559593B7
#1 0x2BAA559599CE
#2 0x2BAA5660E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-dm/CH3-BP-NONE_DM_OT_OFF.inp.out
Hotelling iter 72 1.00000000 0.222E-15 0.001 1.035
Hotelling iter 73 1.00000000 0.222E-15 0.001 1.036
Hotelling iter 74 1.00000000 0.111E-15 0.001 1.021
Hotelling iter 75 1.00000000 0.222E-15 0.001 1.034
Hotelling iter 76 1.00000000 0.222E-15 0.001 1.035
Hotelling iter 77 1.00000000 0.222E-15 0.001 1.017
Hotelling iter 78 1.00000000 0.333E-15 0.001 1.036
Hotelling iter 79 1.00000000 0.222E-15 0.001 1.023
Hotelling iter 80 1.00000000 0.222E-15 0.001 1.035
Hotelling iter 81 1.00000000 0.908E-16 0.001 1.037
Hotelling iter 82 1.00000000 0.175E-15 0.001 1.022
Hotelling iter 83 1.00000000 0.222E-15 0.001 1.031
Hotelling iter 84 1.00000000 0.333E-15 0.001 1.037
Hotelling iter 85 1.00000000 0.222E-15 0.001 1.022
Hotelling iter 86 1.00000000 0.269E-15 0.001 1.035
Hotelling iter 87 1.00000000 0.175E-15 0.001 1.033
Hotelling iter 88 1.00000000 0.222E-15 0.001 1.020
Hotelling iter 89 1.00000000 0.222E-15 0.001 1.036
Hotelling iter 90 1.00000000 0.175E-15 0.001 1.036
Hotelling iter 91 1.00000000 0.222E-15 0.001 1.022
Hotelling iter 92 1.00000000 0.333E-15 0.001 1.034
Hotelling iter 93 1.00000000 0.222E-15 0.001 1.036
Hotelling iter 94 1.00000000 0.222E-15 0.001 1.019
Hotelling iter 95 1.00000000 0.222E-15 0.001 1.036
Hotelling iter 96 1.00000000 0.232E-15 0.001 1.037
Hotelling iter 97 1.00000000 0.158E-15 0.001 1.019
Hotelling iter 98 1.00000000 0.222E-15 0.001 1.038
Hotelling iter 99 1.00000000 0.222E-15 0.001 1.035
Hotelling iter 100 1.00000000 0.222E-15 0.001 1.020
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B85431C93B7
#1 0x2B85431C99CE
#2 0x2B8543E7E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-dm/CH4-BP-NONE_DM.inp.out
Hotelling iter 72 1.00000000 0.493E-15 0.001 1.414
Hotelling iter 73 1.00000000 0.444E-15 0.001 1.420
Hotelling iter 74 1.00000000 0.333E-15 0.001 1.401
Hotelling iter 75 1.00000000 0.777E-15 0.001 1.411
Hotelling iter 76 1.00000000 0.888E-15 0.001 1.395
Hotelling iter 77 1.00000000 0.222E-15 0.001 1.415
Hotelling iter 78 1.00000000 0.555E-15 0.001 1.416
Hotelling iter 79 1.00000000 0.444E-15 0.001 1.397
Hotelling iter 80 1.00000000 0.444E-15 0.001 1.417
Hotelling iter 81 1.00000000 0.444E-15 0.001 1.414
Hotelling iter 82 1.00000000 0.493E-15 0.001 1.389
Hotelling iter 83 1.00000000 0.444E-15 0.001 1.418
Hotelling iter 84 1.00000000 0.222E-15 0.001 1.404
Hotelling iter 85 1.00000000 0.777E-15 0.001 1.413
Hotelling iter 86 1.00000000 0.888E-15 0.001 1.419
Hotelling iter 87 1.00000000 0.222E-15 0.001 1.395
Hotelling iter 88 1.00000000 0.555E-15 0.001 1.409
Hotelling iter 89 1.00000000 0.444E-15 0.001 1.417
Hotelling iter 90 1.00000000 0.444E-15 0.001 1.394
Hotelling iter 91 1.00000000 0.444E-15 0.001 1.414
Hotelling iter 92 1.00000000 0.493E-15 0.001 1.394
Hotelling iter 93 1.00000000 0.444E-15 0.001 1.414
Hotelling iter 94 1.00000000 0.222E-15 0.001 1.417
Hotelling iter 95 1.00000000 0.777E-15 0.001 1.395
Hotelling iter 96 1.00000000 0.888E-15 0.001 1.412
Hotelling iter 97 1.00000000 0.222E-15 0.001 1.416
Hotelling iter 98 1.00000000 0.555E-15 0.001 1.395
Hotelling iter 99 1.00000000 0.444E-15 0.001 1.415
Hotelling iter 100 1.00000000 0.444E-15 0.001 1.406
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 96
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B27C87693B7
#1 0x2B27C87699CE
#2 0x2B27C941E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-dm/CH4-BP-NONE_DM_OT_OFF.inp.out
Hotelling iter 72 1.00000000 0.493E-15 0.001 1.429
Hotelling iter 73 1.00000000 0.444E-15 0.001 1.409
Hotelling iter 74 1.00000000 0.333E-15 0.001 1.424
Hotelling iter 75 1.00000000 0.777E-15 0.001 1.424
Hotelling iter 76 1.00000000 0.888E-15 0.001 1.403
Hotelling iter 77 1.00000000 0.222E-15 0.001 1.423
Hotelling iter 78 1.00000000 0.555E-15 0.001 1.426
Hotelling iter 79 1.00000000 0.444E-15 0.001 1.405
Hotelling iter 80 1.00000000 0.444E-15 0.001 1.428
Hotelling iter 81 1.00000000 0.444E-15 0.001 1.408
Hotelling iter 82 1.00000000 0.493E-15 0.001 1.424
Hotelling iter 83 1.00000000 0.444E-15 0.001 1.428
Hotelling iter 84 1.00000000 0.222E-15 0.001 1.409
Hotelling iter 85 1.00000000 0.777E-15 0.001 1.427
Hotelling iter 86 1.00000000 0.888E-15 0.001 1.427
Hotelling iter 87 1.00000000 0.222E-15 0.001 1.393
Hotelling iter 88 1.00000000 0.555E-15 0.001 1.426
Hotelling iter 89 1.00000000 0.444E-15 0.001 1.409
Hotelling iter 90 1.00000000 0.444E-15 0.001 1.428
Hotelling iter 91 1.00000000 0.444E-15 0.001 1.424
Hotelling iter 92 1.00000000 0.493E-15 0.001 1.403
Hotelling iter 93 1.00000000 0.444E-15 0.001 1.427
Hotelling iter 94 1.00000000 0.222E-15 0.001 1.422
Hotelling iter 95 1.00000000 0.777E-15 0.001 1.405
Hotelling iter 96 1.00000000 0.888E-15 0.001 1.427
Hotelling iter 97 1.00000000 0.222E-15 0.001 1.429
Hotelling iter 98 1.00000000 0.555E-15 0.001 1.410
Hotelling iter 99 1.00000000 0.444E-15 0.001 1.430
Hotelling iter 100 1.00000000 0.444E-15 0.001 1.410
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 96
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B6D11CD93B7
#1 0x2B6D11CD99CE
#2 0x2B6D1298E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-dm/2H2O-BLOCKED-NONE_DM.inp.out
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0037783225 -0.0037783225
Core density on regular grids: 15.9466712329 -0.0533287671
Total charge density on r-space grids: -0.0571070896
Total charge density g-space grids: -0.0571070896
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 97
*** 16:54:30 WARNING in hfx_energy_potential:integrate_four_center :: The ***
*** Kohn Sham matrix is not 100% occupied. This may result in uncorrect ***
*** Hartree-Fock results. Try to decrease EPS_PGF_ORB and ***
*** EPS_FILTER_MATRIX in the QS section. ***
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2BA4067813B7
#1 0x2BA4067819CE
#2 0x2BA40743614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-double-hybrid-1/H2O_B2PLYP_GPW.inp.out
Potential Energy :: -0.898139958300
Virial (-V/T) :: 1.885385016858
Core Energy :: -0.480186100695
XC Energy :: -0.251990234358
Coulomb Energy :: 0.310405898241
Total Pseudopotential Energy :: -0.973216066998
Local Pseudopotential Energy :: -0.973216066998
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.166604448159
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.187876 -5.112366
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999972187 0.0000027813
Core density on regular grids: 7.9999996777 -0.0000003223
Total charge density on r-space grids: 0.0000024590
Total charge density g-space grids: 0.0000024590
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 88
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AF7D3B893B7
#1 0x2AF7D3B899CE
#2 0x2AF7D483E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-double-hybrid-1/H2O_B2PLYP.inp.out
Band Energy :: -0.233121027105
Kinetic Energy :: 0.424055116707
Potential Energy :: -0.869428365590
Virial (-V/T) :: 2.050272078646
Core Energy :: -0.495782636313
XC Energy :: -0.232278681357
Coulomb Energy :: 0.282688068786
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.233121 -6.343546
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -7.9406867772 2.0593132228
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -22.3928045176 -20.3334913454
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999495
Total charge density (r-space): 0.0000000505
Total Rho_soft + Rho0_soft (g-space): -0.0000000214
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 244
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2ACD5F3C13B7
#1 0x2ACD5F3C19CE
#2 0x2ACD6007614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-3/CH3-hybrid-HSE06-lsd.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
4 4.500 0.889
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 9.0000000000
Electronic density on regular grids: -7.2337066373 1.7662933627
Core density on regular grids: 9.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -18.0598068874 -16.2935135160
Total Rho_soft + Rho1_hard - Rho1_soft -9.0000000087
Total charge density (r-space): -0.0000000087
Total Rho_soft + Rho0_soft (g-space): -0.0000000232
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 142
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2BA265C293B7
#1 0x2BA265C299CE
#2 0x2BA2668DE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-3/H2O-hybrid-b3lyp_shortcut.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0364459547 1.9635540453
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1379031871 -13.1743491966
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000257
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 119
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B119F3D13B7
#1 0x2B119F3D19CE
#2 0x2B11A008614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-3/H2O-hybrid-pbe0_shortcut.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0364459547 1.9635540453
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1379031871 -13.1743491966
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000257
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 119
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AE6736B13B7
#1 0x2AE6736B19CE
#2 0x2AE67436614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-3/Li-hybrid-rcam-b3lyp.inp.out
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 3.0000000000
Electronic density on regular grids: -2.4046306725 0.5953693275
Core density on regular grids: 3.0000000000 0.0000000000
Hard and soft densities (Lebedev): -2.9999999994 -2.4046306726
Total Rho_soft + Rho1_hard - Rho1_soft -2.9999999993
Total charge density (r-space): 0.0000000007
Total Rho_soft + Rho0_soft (g-space): -0.0000000164
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 115
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B1A60EC93B7
#1 0x2B1A60EC99CE
#2 0x2B1A61B7E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-3/Ne-hybrid-rcam-b3lyp.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000
energy_gap : 0.08000000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -6.7061349448 3.2938650552
Core density on regular grids: 10.0000000000 0.0000000000
Hard and soft densities (Lebedev): -10.0000000612 -6.7061349454
Total Rho_soft + Rho1_hard - Rho1_soft -10.0000000606
Total charge density (r-space): -0.0000000606
Total Rho_soft + Rho0_soft (g-space): -0.0000000452
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 97
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B939EBC93B7
#1 0x2B939EBC99CE
#2 0x2B939F87E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-3/Li-hybrid-MCY3.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000
energy_gap : 0.08000000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 3.0000000000
Electronic density on regular grids: -2.4046306725 0.5953693275
Core density on regular grids: 3.0000000000 0.0000000000
Hard and soft densities (Lebedev): -2.9999999994 -2.4046306726
Total Rho_soft + Rho1_hard - Rho1_soft -2.9999999993
Total charge density (r-space): 0.0000000007
Total Rho_soft + Rho0_soft (g-space): -0.0000000164
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 105
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AFB8DD893B7
#1 0x2AFB8DD899CE
#2 0x2AFB8EA3E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-3/Ne-hybrid-MCY3.inp.out
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000
energy_gap : 0.08000000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -6.7061349448 3.2938650552
Core density on regular grids: 10.0000000000 0.0000000000
Hard and soft densities (Lebedev): -10.0000000612 -6.7061349454
Total Rho_soft + Rho1_hard - Rho1_soft -10.0000000606
Total charge density (r-space): -0.0000000606
Total Rho_soft + Rho0_soft (g-space): -0.0000000452
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 101
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AFCDDF913B7
#1 0x2AFCDDF919CE
#2 0x2AFCDEC4614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-1/CH3-BP-MO_DIAG.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AB3AA9193B7
#1 0x2AB3AA9199CE
#2 0x2AB3AB5CE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AFB9D6E13B7
#1 0x2AFB9D6E19CE
#2 0x2AFB9E39614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-1/CH3-BP-NONE.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B1D895A13B7
#1 0x2B1D895A19CE
#2 0x2B1D8A25614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp.out
Potential Energy :: -0.888113712060
Virial (-V/T) :: 1.915114809241
Core Energy :: -0.479953896523
XC Energy :: -0.245504363650
Coulomb Energy :: 0.301083697210
Total Pseudopotential Energy :: -0.962570132454
Local Pseudopotential Energy :: -0.962570132454
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188770868335
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197817 -5.382885
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
3 3.500 0.857
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000038124 -0.0000038124
Core density on regular grids: 7.0001967914 0.0001967914
Total charge density on r-space grids: 0.0001929790
Total charge density g-space grids: 0.0001929790
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 117
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AC3321113B7
#1 0x2AC3321119CE
#2 0x2AC332DC614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-1/H2O-admm-emd.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: T
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -8.0000946797 -0.0000946797
Core density on regular grids: 8.0001337777 0.0001337777
Total charge density on r-space grids: 0.0000390980
Total charge density g-space grids: 0.0000390980
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 96
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AE0798D13B7
#1 0x2AE0798D19CE
#2 0x2AE07A58614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_H2O.inp.out
Potential Energy :: -0.898139958300
Virial (-V/T) :: 1.885385016858
Core Energy :: -0.480186100695
XC Energy :: -0.251990234358
Coulomb Energy :: 0.310405898241
Total Pseudopotential Energy :: -0.973216066998
Local Pseudopotential Energy :: -0.973216066998
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.166604448159
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.187876 -5.112366
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9995992626 0.0004007374
Core density on regular grids: 8.0007013621 0.0007013621
Total charge density on r-space grids: 0.0011020994
Total charge density g-space grids: 0.0011020994
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 65
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B8704AB13B7
#1 0x2B8704AB19CE
#2 0x2B870576614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3.inp.out
Potential Energy :: -0.898139958300
Virial (-V/T) :: 1.885385016858
Core Energy :: -0.480186100695
XC Energy :: -0.251990234358
Coulomb Energy :: 0.310405898241
Total Pseudopotential Energy :: -0.973216066998
Local Pseudopotential Energy :: -0.973216066998
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.166604448159
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.187876 -5.112366
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
3 3.500 0.857
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000026016 -0.0000026016
Core density on regular grids: 7.0004778355 0.0004778355
Total charge density on r-space grids: 0.0004752339
Total charge density g-space grids: 0.0004752339
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 69
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B24FD8093B7
#1 0x2B24FD8099CE
#2 0x2B24FE4BE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-mp2-4/H2O_ADMM_MP2.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -8.0007586784 -0.0007586784
Core density on regular grids: 7.9987162740 -0.0012837260
Total charge density on r-space grids: -0.0020424044
Total charge density g-space grids: -0.0020424044
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 58
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AB2BA0713B7
#1 0x2AB2BA0719CE
#2 0x2AB2BAD2614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-stress/ch3-admm.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -7.0000039811 -0.0000039811
Core density on regular grids: 7.0011426782 0.0011426782
Total charge density on r-space grids: 0.0011386971
Total charge density g-space grids: 0.0011386971
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 37
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B81460213B7
#1 0x2B81460219CE
#2 0x2B8146CD614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-stress/ch3.inp.out
Potential Energy :: -0.955653547452
Virial (-V/T) :: 1.781900458156
Core Energy :: -0.482411468053
XC Energy :: -0.265371519440
Coulomb Energy :: 0.328440850186
Total Pseudopotential Energy :: -1.033847802161
Local Pseudopotential Energy :: -1.033847802161
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.151249239626
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.227726 -6.196735
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
3 3.492 0.859
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 7.0000000000
Electronic density on regular grids: -6.9999999996 0.0000000004
Core density on regular grids: 6.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000002
Total charge density g-space grids: -0.0000000002
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 65
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AF236D513B7
#1 0x2AF236D519CE
#2 0x2AF237A0614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-stress/ch4-admm.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -8.0000265596 -0.0000265596
Core density on regular grids: 8.0027504011 0.0027504011
Total charge density on r-space grids: 0.0027238416
Total charge density g-space grids: 0.0027238416
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 42
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B2A8DC813B7
#1 0x2B2A8DC819CE
#2 0x2B2A8E93614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hfx-stress/h2o.inp.out
Potential Energy :: -0.955653547452
Virial (-V/T) :: 1.781900458156
Core Energy :: -0.482411468053
XC Energy :: -0.265371519440
Coulomb Energy :: 0.328440850186
Total Pseudopotential Energy :: -1.033847802161
Local Pseudopotential Energy :: -1.033847802161
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.151249239626
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.227726 -6.196735
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.015 0.998
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999979 0.0000000021
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000019
Total charge density g-space grids: 0.0000000019
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 48
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AEBE7C413B7
#1 0x2AEBE7C419CE
#2 0x2AEBE88F614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-3/CH4-BP-NONE_OT_OFF.inp.out
Potential Energy :: -0.888113712060
Virial (-V/T) :: 1.915114809241
Core Energy :: -0.479953896523
XC Energy :: -0.245504363650
Coulomb Energy :: 0.301083697210
Total Pseudopotential Energy :: -0.962570132454
Local Pseudopotential Energy :: -0.962570132454
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188770868335
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197817 -5.382885
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 95
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2BA8558F93B7
#1 0x2BA8558F99CE
#2 0x2BA8565AE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 95
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B1E49C593B7
#1 0x2B1E49C599CE
#2 0x2B1E4A90E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp.out
Potential Energy :: -0.888113712060
Virial (-V/T) :: 1.915114809241
Core Energy :: -0.479953896523
XC Energy :: -0.245504363650
Coulomb Energy :: 0.301083697210
Total Pseudopotential Energy :: -0.962570132454
Local Pseudopotential Energy :: -0.962570132454
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188770868335
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197817 -5.382885
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 95
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B276C9B93B7
#1 0x2B276C9B99CE
#2 0x2B276D66E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-3/CH4-BP-CAUCHY.inp.out
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
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
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 95
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B81BF2293B7
#1 0x2B81BF2299CE
#2 0x2B81BFEDE14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-admm-3/CH4-BP-CAUCHY_OT_OFF.inp.out
Potential Energy :: -0.888113712060
Virial (-V/T) :: 1.915114809241
Core Energy :: -0.479953896523
XC Energy :: -0.245504363650
Coulomb Energy :: 0.301083697210
Total Pseudopotential Energy :: -0.962570132454
Local Pseudopotential Energy :: -0.962570132454
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188770868335
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197817 -5.382885
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 95
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B36485013B7
#1 0x2B36485019CE
#2 0x2B36491B614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-mp2-grad/H2O_grad_gpw.inp.out
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
MP2| using RI-MP2-GPW
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Number of orbital functions: 23
Number of independent orbital functions: 23
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AF181DC13B7
#1 0x2AF181DC19CE
#2 0x2AF182A7614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-mp2-grad/H2_H2_no_freeHFX.inp.out
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
MP2| using RI-MP2-GPW
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
Number of electrons: 4
Number of occupied orbitals: 2
Number of molecular orbitals: 2
Number of orbital functions: 20
Number of independent orbital functions: 20
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2BA412D813B7
#1 0x2BA412D819CE
#2 0x2BA413A3614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-2/H2O-hybrid-b3lyp-g03.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0364459547 1.9635540453
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1379031871 -13.1743491966
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000257
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 119
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B522D9F13B7
#1 0x2B522D9F19CE
#2 0x2B522E6A614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-2/CH3-hybrid-b3lyp-lsd-g03.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
4 4.500 0.889
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 9.0000000000
Electronic density on regular grids: -7.2337066373 1.7662933627
Core density on regular grids: 9.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -18.0598068874 -16.2935135160
Total Rho_soft + Rho1_hard - Rho1_soft -9.0000000087
Total charge density (r-space): -0.0000000087
Total Rho_soft + Rho0_soft (g-space): -0.0000000232
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 147
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2ACF62E313B7
#1 0x2ACF62E319CE
#2 0x2ACF63AE614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-2/CH3-hybrid-handh-lsd.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
4 4.500 0.889
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 9.0000000000
Electronic density on regular grids: -7.2337066373 1.7662933627
Core density on regular grids: 9.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -18.0598068874 -16.2935135160
Total Rho_soft + Rho1_hard - Rho1_soft -9.0000000087
Total charge density (r-space): -0.0000000087
Total Rho_soft + Rho0_soft (g-space): -0.0000000232
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 145
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B9F75D013B7
#1 0x2B9F75D019CE
#2 0x2B9F769B614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-2/CH3-hybrid-handhlyp-lsd.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
4 4.500 0.889
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 9.0000000000
Electronic density on regular grids: -7.2337066373 1.7662933627
Core density on regular grids: 9.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -18.0598068874 -16.2935135160
Total Rho_soft + Rho1_hard - Rho1_soft -9.0000000087
Total charge density (r-space): -0.0000000087
Total Rho_soft + Rho0_soft (g-space): -0.0000000232
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 145
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B52100B93B7
#1 0x2B52100B99CE
#2 0x2B5210D6E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-2/CH3-hybrid-pbe0-lsd.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
4 4.500 0.889
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 9.0000000000
Electronic density on regular grids: -7.2337066373 1.7662933627
Core density on regular grids: 9.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -18.0598068874 -16.2935135160
Total Rho_soft + Rho1_hard - Rho1_soft -9.0000000087
Total charge density (r-space): -0.0000000087
Total Rho_soft + Rho0_soft (g-space): -0.0000000232
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 142
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AD8636913B7
#1 0x2AD8636919CE
#2 0x2AD86434614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-2/NE-hybrid-HSE03-lda.inp.out
Virial (-V/T) :: 2.000384163998
Core Energy :: -182.509363580173
XC Energy :: -11.769384105957
Coulomb Energy :: 66.140609419946
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -30.269175 -823.666129
2 0 2.000 -1.274133 -34.670924
1 1 6.000 -0.444931 -12.107188
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -6.7061349454 3.2938650546
Core density on regular grids: 10.0000000000 0.0000000000
Hard and soft densities (Lebedev): -10.0000000612 -6.7061349454
Total Rho_soft + Rho1_hard - Rho1_soft -10.0000000612
Total charge density (r-space): -0.0000000612
Total Rho_soft + Rho0_soft (g-space): -0.0000000457
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 97
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B9DF60593B7
#1 0x2B9DF60599CE
#2 0x2B9DF6D0E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-2/NE-hybrid-HSE06-lda.inp.out
Virial (-V/T) :: 2.000384163998
Core Energy :: -182.509363580173
XC Energy :: -11.769384105957
Coulomb Energy :: 66.140609419946
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -30.269175 -823.666129
2 0 2.000 -1.274133 -34.670924
1 1 6.000 -0.444931 -12.107188
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -6.7061349454 3.2938650546
Core density on regular grids: 10.0000000000 0.0000000000
Hard and soft densities (Lebedev): -10.0000000612 -6.7061349454
Total Rho_soft + Rho1_hard - Rho1_soft -10.0000000612
Total charge density (r-space): -0.0000000612
Total Rho_soft + Rho0_soft (g-space): -0.0000000457
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 97
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B62F65213B7
#1 0x2B62F65219CE
#2 0x2B62F71D614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-mp2-2/Ne2.inp.out
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
added MOs 82 1000
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
MP2| using direct canonical MP2
Number of electrons: 20
Number of occupied orbitals: 10
Number of molecular orbitals: 92
Number of orbital functions: 92
Number of independent orbital functions: 92
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AB489DD13B7
#1 0x2AB489DD19CE
#2 0x2AB48AA8614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-mp2-2/H2O-02.inp.out
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
added MOs 19 1000
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
MP2| using MP2 GPW style
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 23
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
------------------------------------------------------------------------------
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AC7B76F13B7
#1 0x2AC7B76F19CE
#2 0x2AC7B83A614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp.out
Total Pseudopotential Energy :: -38.115403414486
Local Pseudopotential Energy :: -39.419926232364
Nonlocal Pseudopotential Energy :: 1.304522817878
Confinement :: 0.347421484534
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -2.003610 -54.520987
1 1 4.000 -1.431794 -38.961088
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.8546342242 0.1453657758
Core density on regular grids: 8.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -13.0619194205 -12.9165537861
Total Rho_soft + Rho1_hard - Rho1_soft -7.9999998586
Total charge density (r-space): 0.0000001414
Total Rho_soft + Rho0_soft (g-space): -0.0006156938
Adding QM/MM electrostatic potential to the Kohn-Sham potential.
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 42
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B7E6A3413B7
#1 0x2B7E6A3419CE
#2 0x2B7E6AFF614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-mp2-1/H2O-01.inp.out
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
added MOs 36 1000
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
MP2| using direct canonical MP2
Number of electrons: 10
Number of occupied orbitals: 5
Number of molecular orbitals: 41
Number of orbital functions: 41
Number of independent orbital functions: 41
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AC8F4D913B7
#1 0x2AC8F4D919CE
#2 0x2AC8F5A4614F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-mp2-1/Li.inp.out
level_shift [a.u.]: 0.00
added MOs 37 38
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
MP2| using direct canonical MP2
Spin 1
Number of electrons: 2
Number of occupied orbitals: 2
Number of molecular orbitals: 39
Spin 2
Number of electrons: 1
Number of occupied orbitals: 1
Number of molecular orbitals: 39
Number of orbital functions: 39
Number of independent orbital functions: 39
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2BA7989593B7
#1 0x2BA7989599CE
#2 0x2BA79960E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0364459547 1.9635540453
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1379031871 -13.1743491966
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000257
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 119
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B57B42C93B7
#1 0x2B57B42C99CE
#2 0x2B57B4F7E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0364459547 1.9635540453
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1379031871 -13.1743491966
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000257
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 119
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2ABC358D93B7
#1 0x2ABC358D99CE
#2 0x2ABC3658E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0364459547 1.9635540453
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1379031871 -13.1743491966
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000257
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 119
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B93672B93B7
#1 0x2B93672B99CE
#2 0x2B9367F6E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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/home/b/bbrydsoe/pfs/cp2k/cp2k/TEST-Linux-x86-64-gfortran-sopt-2015-06-04_15-29-33/QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp.out
Band Energy :: -0.216801172801
Kinetic Energy :: 0.454184081902
Potential Energy :: -0.895533736441
Virial (-V/T) :: 1.971741793966
Core Energy :: -0.496336883353
XC Energy :: -0.243413654052
Coulomb Energy :: 0.298400882866
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.216801 -5.899460
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
10 10.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 10.0000000000
Electronic density on regular grids: -8.0364459547 1.9635540453
Core density on regular grids: 10.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -15.1379031871 -13.1743491966
Total Rho_soft + Rho1_hard - Rho1_soft -9.9999999452
Total charge density (r-space): 0.0000000548
Total Rho_soft + Rho0_soft (g-space): -0.0000000257
HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 119
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2ABCD6BD93B7
#1 0x2ABCD6BD99CE
#2 0x2ABCD788E14F
#3 0x0
EXIT CODE: 139 MEANING: RUNTIME FAIL
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