CP2K update check started on merlin-l-002.psi.ch at 2019-11-29 17:55:27+01:00 From https://github.com/cp2k/cp2k 32e6c13..e0a41d8 master -> origin/master First, rewinding head to replay your work on top of it... Fast-forwarded master to e0a41d874b244fc5d4961d6406f280471c636675. Fetching origin Current branch master is up to date. CommitSHA: e0a41d874b244fc5d4961d6406f280471c636675 CommitTime: 2019-11-29 17:46:48 +0100 CommitAuthor: Tiziano Müller CommitAuthorEmail: tiziano.mueller@chem.uzh.ch CommitSubject: fm: override auto-ncol_block for ELPA redist # CommitSHA: 5267fe05bd4d49a832515bd98a7abee2eaf3dcbc CommitTime: 2019-11-29 17:46:48 +0100 CommitAuthor: Tiziano Müller CommitAuthorEmail: tiziano.mueller@chem.uzh.ch CommitSubject: fm/redist: redist & cleanup ELPA case # CommitSHA: bb6386fc0fbeba70279e8cbbcd4f5883673ad4aa CommitTime: 2019-11-29 17:46:48 +0100 CommitAuthor: Tiziano Müller CommitAuthorEmail: tiziano.mueller@chem.uzh.ch CommitSubject: fm/elpa: write info about FM and redist if pre-check fails # CommitSHA: 8e64f517cb430f7f3abeaf63dac84d108601a826 CommitTime: 2019-11-29 17:46:48 +0100 CommitAuthor: Tiziano Müller CommitAuthorEmail: tiziano.mueller@chem.uzh.ch CommitSubject: fm: add write_info routines to get distribution info # CommitSHA: cfa49cadead9fb1df4185a45b675ede839afcff1 CommitTime: 2019-11-29 17:46:48 +0100 CommitAuthor: Tiziano Müller CommitAuthorEmail: tiziano.mueller@chem.uzh.ch CommitSubject: fm: factor out redist info and print for later retrieval # CP2K source was changed CommitSHA: e0a41d874b244fc5d4961d6406f280471c636675 CommitDate: 2019-11-29 CommitTime: 17:46:48 *************************** testing started ****************************** started on Fri Nov 29 17:55:33 CET 2019 configuration: Linux-x86-64-gfortran-regtest-ssmp regtesting location summary file: /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/summary.txt regtesting location error_summary file: /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/error_summary regtesting location memory_summary file: /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/memory_summary regtesting location output dir: /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48 regtesting location last dir: /data/user/krack/rt/gnu-ssmp/LAST-Linux-x86-64-gfortran-regtest-ssmp ---------------------------- Settings ------------------------------------ maxtasks = 16 numprocs = 1 OMP_NUM_THREADS = 2 cp2k_run_prefix = cp2k_run_postfix = cp2k_prefix = /data/user/krack/rt/gnu-ssmp/cp2k/exe/Linux-x86-64-gfortran-regtest/cp2k.ssmp cp2k_postfix = cp2k_version = ssmp dir_triplet = Linux-x86-64-gfortran-regtest job_max_time = 400 leakcheck = YES doretest = no nobuild = build quick = noquick noreset = reset shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 16 --------------------------- GIT ------------------------------------------ CommitSHA: e0a41d874b244fc5d4961d6406f280471c636675 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr: e4db53ef9f983fcfda72edc747d598935038b77d Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: 8f78aa8d3bcc2948f03bc3158ca8be7afe72f8f7 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 679566c6a4b67d5484aafe2accd513b8bd9eacd8 CommitTime: 2019-11-29 17:46:48 +0100 CommitAuthor: Tiziano Müller CommitAuthorEmail: tiziano.mueller@chem.uzh.ch CommitSubject: fm: override auto-ncol_block for ELPA redist --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 unlimited blocks CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited blocks LOCKS max number of file locks held unlimited unlimited MEMLOCK max locked-in-memory address space unlimited unlimited bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1024 4096 NPROC max number of processes 4096 1543046 RSS max resident set size unlimited unlimited pages RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 1543046 1543046 STACK max stack size unlimited unlimited bytes --------------------------- SELinux -------------------------------------- SELinux is installed and is Enforcing --------------------------- Preparations --------------------------------- make realclean ARCH=Linux-x86-64-gfortran-regtest VERSION=ssmp went fine --------------------------- ARCH-file ------------------------------------ # Tested with: GFortran 7.4.0, FFTW 3.3, LAPACK 3.8.0, Libint 2.6.0, Libxc 4.3.4 # Author: Matthias Krack (matthias.krack@psi.ch, PSI, November 2019) CC = gcc FC = gfortran LD = gfortran AR = ar -r FFTW_INC = $(GNU_PATH)/fftw/3.3-regtest/include FFTW_LIB = $(GNU_PATH)/fftw/3.3-regtest/lib LIBINT_INC = $(GNU_PATH)/libint/2.6.0-lmax-4-regtest/include LIBINT_LIB = $(GNU_PATH)/libint/2.6.0-lmax-4-regtest/lib LIBXC_INC = $(GNU_PATH)/libxc/4.3.4-regtest/include LIBXC_LIB = $(GNU_PATH)/libxc/4.3.4-regtest/lib DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC -D__CHECK_DIAG CFLAGS = -fopenmp -g -march=native WFLAGS = -Waliasing -Wampersand -Wc-binding-type -Wconversion \ -Wintrinsic-shadow -Wintrinsics-std -Wline-truncation \ -Wno-tabs -Wrealloc-lhs-all -Wtarget-lifetime -Wunderflow \ -Wunused-but-set-variable -Wunused-dummy-argument -Wunused-variable \ -Werror FCFLAGS = $(CFLAGS) -std=f2008 \ $(DFLAGS) -O1 -fcheck=bounds,do,recursion,pointer -ffree-form \ -ffree-line-length-none -fimplicit-none -fno-omit-frame-pointer \ -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) $(WFLAGS) LDFLAGS = $(FCFLAGS) -fsanitize=leak LIBS = $(LIBXC_LIB)/libxcf03.a \ $(LIBXC_LIB)/libxc.a \ $(LIBINT_LIB)/libint2.a \ $(FFTW_LIB)/libfftw3.a \ $(FFTW_LIB)/libfftw3_threads.a \ $(LIBPATH)/liblapack-regtest.a \ $(LIBPATH)/libblas-regtest.a \ -lstdc++ -------------------------- Build-Tools ----------------------------------- Discovering programs ... =========== FC (ssmp) =========== gfortran --version GNU Fortran ('PSI Environment Module') 7.4.0 Copyright (C) 2017 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (ssmp) =========== gcc --version gcc ('PSI Environment Module') 7.4.0 Copyright (C) 2017 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (ssmp) =========== ar V GNU ar version 2.27-34.base.el7 Copyright (C) 2016 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (ssmp) ========== make --version GNU Make 3.82 Built for x86_64-redhat-linux-gnu Copyright (C) 2010 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (ssmp) ========= /usr/bin/env python --version Python 2.7.5 ----------------------- External Modules --------------------------------- Discovering programs ... DBCSR Version: 2.0.1 (2019-11-15) ---------------------------- Modules ------------------------------------- Currently Loaded Modulefiles: 1) gcc/7.4.0 2) mpich/3.3 3) gsl/2.5 ------------------------ compiling cp2k ---------------------------------- make -j 16 ARCH=Linux-x86-64-gfortran-regtest VERSION=ssmp (make output is written to /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/make.out) make -j 16 ARCH=Linux-x86-64-gfortran-regtest VERSION=ssmp went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /data/user/krack/rt/gnu-ssmp/cp2k/exe/Linux-x86-64-gfortran-regtest/cp2k.ssmp : linux-vdso.so.1 => (0x00007ffdb430f000) liblsan.so.0 => /opt/psi/Programming/gcc/7.4.0/lib64/liblsan.so.0 (0x00002b20f3396000) libstdc++.so.6 => /opt/psi/Programming/gcc/7.4.0/lib64/libstdc++.so.6 (0x00002b20f4239000) libgfortran.so.4 => /opt/psi/Programming/gcc/7.4.0/lib64/libgfortran.so.4 (0x00002b20f45d2000) libm.so.6 => /lib64/libm.so.6 (0x00002b20f4940000) libgomp.so.1 => /opt/psi/Programming/gcc/7.4.0/lib64/libgomp.so.1 (0x00002b20f4c42000) libgcc_s.so.1 => /opt/psi/Programming/gcc/7.4.0/lib64/libgcc_s.so.1 (0x00002b20f4e6f000) libquadmath.so.0 => /opt/psi/Programming/gcc/7.4.0/lib64/libquadmath.so.0 (0x00002b20f5085000) libpthread.so.0 => /lib64/libpthread.so.0 (0x00002b20f52c4000) libc.so.6 => /lib64/libc.so.6 (0x00002b20f54e0000) libdl.so.2 => /lib64/libdl.so.2 (0x00002b20f58ad000) librt.so.1 => /lib64/librt.so.1 (0x00002b20f5ab1000) /lib64/ld-linux-x86-64.so.2 (0x00002b20f3172000) -------------------------------------------------------------------------- Copying tests into working directory ... cannot use hard links to copy the tests folder. Source device is /data/user for /data/user/krack/rt/gnu-ssmp/cp2k/tests Target device is /scratch for /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48 Using normal copy instead ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc check_diag Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QMMM/QS/regtest-cdft : missing required feature : parallel Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-rma : missing required feature : mpi3 Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-cdft-3 : missing required feature : parallel Skipping QS/regtest-cdft-3 : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-rma-3D : missing required feature : mpi3 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping QS/regtest-rpa-cubic-scaling : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping QS/regtest-elpa : missing required feature : elpa Skipping Fist/regtest-quip : missing required feature : quip Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Skipping QS/regtest-ri-laplace-mp2-cubic : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Starting unit test in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/test/UNIT/libcp2k_unittest (1 of 235) Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sos-mp2-lr (2 of 235) Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-rpa-lr (3 of 235) Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mp2-lr (4 of 235) Missing file TEST_FILES_RESET in QS/regtest-xastdp ? Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-xastdp (5 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/UNIT/libcp2k_unittest (1 of 235) done in 1.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-negf (6 of 235) Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-negf-fft (7 of 235) Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ri-rpa-axk (8 of 235) Missing file TEST_FILES_RESET in QS/regtest-ri-rpa-rse ? Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ri-rpa-rse (9 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757775050 OK ( 12.01 sec) Cubic_RPA_RSE_H2.inp -1.174786326067125 OK ( 3.01 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ri-rpa-rse (9 of 235) done in 16.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-hirshfeld (10 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615058 OK ( 1.97 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.37 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.38 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.35 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.33 sec) HeH-cdft-3.inp 1.197176190657 OK ( 0.37 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.43 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-hirshfeld (10 of 235) done in 7.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-embed (11 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102426455496 OK ( 11.96 sec) H2O-sos-mp2-lr.inp -16.861066997408091 OK ( 10.71 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sos-mp2-lr (2 of 235) done in 24.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-pod (12 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265914 OK ( 6.10 sec) H2O-mp2-gpw-lr.inp -16.964068900743456 OK ( 4.48 sec) H2O-ri-mp2-lr.inp -16.861821881785872 OK ( 8.30 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033291 OK ( 10.37 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mp2-lr (4 of 235) done in 32.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-debug (13 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-negf li_chain.inp - OK ( 40.34 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-negf (6 of 235) done in 42.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-diag (14 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621626 OK ( 10.18 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018891 OK ( 4.94 sec) H2O-rpa-axk-lr.inp -16.840956522843268 OK ( 12.51 sec) H2O-rpa-cubic-lr.inp -16.867724875644008 OK ( 10.26 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482754152 OK ( 4.40 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-rpa-lr (3 of 235) done in 45.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/xTB/regtest-1 (15 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411417651 OK ( 22.55 sec) RPA_AXK_H2O_svd.inp -17.230359328505703 OK ( 21.21 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ri-rpa-axk (8 of 235) done in 45.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/xTB/regtest-2 (16 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 44.86 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-negf-fft (7 of 235) done in 46.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/xTB/regtest-3 (17 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.14 sec) h2o_rtp.inp -5.76549019125160 OK ( 4.35 sec) h2o_emd.inp -5.76683221361975 OK ( 3.00 sec) si8_wan.inp -14.36403406798008 OK ( 2.05 sec) si_kp.inp -14.75266668089123 OK ( 3.57 sec) tmol.inp -41.90853885813244 OK ( 1.12 sec) ch2o.inp -7.84456570305607 OK ( 0.14 sec) ch2o_print.inp -7.84456570305607 OK ( 0.25 sec) ch2o_cube.inp -7.84456570305607 OK ( 0.73 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.02 sec) ch2o_loc.inp -13.55045387785822 OK ( 0.91 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.56 sec) si_print.inp -14.75266668088220 OK ( 4.93 sec) si_band.inp -14.75266668088220 OK ( 3.18 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.18 sec) graphite-stm.inp -7.91352193418544 OK ( 3.73 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/xTB/regtest-3 (17 of 235) done in 35.00 sec >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 0.61 sec) H2O-field-gopt-lsd.inp -5.76960970105321 OK ( 2.22 sec) H2O-field.inp - OK ( 5.10 sec) H2O-field-lsd.inp -5.76948986139989 OK ( 0.54 sec) HF-field.inp -5.62817044142927 OK ( 1.25 sec) HF-field-gopt.inp -5.66007154680700 OK ( 0.64 sec) HF-field-debug.inp - OK ( 7.81 sec) HF-dfilter-debug.inp - OK ( 4.61 sec) HF-dfield-gopt.inp -5.66113975858255 OK ( 1.57 sec) HF-dfield.inp -5.66099020967573 OK ( 0.56 sec) HF-dfield-debug.inp - OK ( 4.46 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.10 sec) HF-loc-field-gopt.inp -5.66976248398569 OK ( 0.91 sec) HF-loc-field-debug.inp - OK ( 0.97 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/xTB/regtest-2 (16 of 235) done in 36.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/xTB/regtest-4 (18 of 235) Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/xTB/regtest-5 (19 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563718 OK ( 1.16 sec) H2O-32-xtb-ls-2.inp -46.150675466684653 OK ( 0.33 sec) H2O-32-xtb-ls-3.inp -92.315985245115911 OK ( 0.43 sec) H2O-32-xtb-ls-4.inp -92.315984055511109 OK ( 0.64 sec) H2O-32-xtb-ls-5.inp -92.315984901303850 OK ( 0.61 sec) H2O-32-xtb-ls-6.inp -92.315984055511109 OK ( 0.61 sec) H2O-32-xtb-ls-7.inp -92.315984880743002 OK ( 0.62 sec) H2O-32-xtb-ls-8.inp -92.315984904027999 OK ( 0.63 sec) H2O-xtb-tc2-1.inp -92.315984177974642 OK ( 0.61 sec) H2O-xtb-tc2-2.inp -92.315984177974897 OK ( 0.53 sec) H2O-32-xtb-trs4.inp -46.150675498716289 OK ( 0.36 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716289 OK ( 0.35 sec) h2o_vib.inp 1465.675518 OK ( 3.39 sec) tmol.inp -41.908538858132438 OK ( 1.04 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/xTB/regtest-4 (18 of 235) done in 16.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-almo-strong (20 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891785 OK ( 11.09 sec) bn.inp -50.599959228858154 OK ( 10.56 sec) BNH2-sheet.inp -13.641848381243719 OK ( 8.49 sec) FH-chain.strong.inp -98.638850796080746 OK ( 2.48 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-almo-strong (20 of 235) done in 35.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-5 (21 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 0.68 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.22 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.17 sec) ch2o_smear.inp -7.19650182424154 OK ( 1.06 sec) tmol.inp -41.90853885813244 OK ( 0.95 sec) h2.inp -1.03458111733093 OK ( 0.24 sec) h2o-md.inp -185.14802701318183 OK ( 14.71 sec) h2o_str.inp -5.76547341028092 OK ( 3.51 sec) h2o-atprop.inp -185.16704903931227 OK ( 15.62 sec) h2o-atprop0.inp -187.45499307089051 OK ( 2.37 sec) si_geo.inp -14.55678348854958 OK ( 3.77 sec) si_kp.inp -14.75431646498811 OK ( 37.30 sec) h2o_dimer.inp -11.54506384130837 OK ( 0.63 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/xTB/regtest-1 (15 of 235) done in 87.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Pimd/regtest-1 (22 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 13.05 sec) hellium-pbe-4A.inp -4.96152027219944 OK ( 23.34 sec) hellium-pbe-5A.inp -4.96149931113646 OK ( 17.66 sec) ethylene-pbe-4A.inp -26.56120428551344 OK ( 13.78 sec) furane-pbe-4A.inp -80.83277822270712 OK ( 44.34 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-pod (12 of 235) done in 115.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Pimd/regtest-2 (23 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846817 OK ( 2.37 sec) He2-cdft-diag-1.inp -4.526329437291810 OK ( 2.52 sec) He2-cdft-diag-2.inp -4.526329530761159 OK ( 2.82 sec) He2-mixed-cdft-diag-1.inp 444.493157682007 OK ( 1.21 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 1.17 sec) He2-mixed-cdft-diag-3.inp 444.493471275982 OK ( 1.18 sec) He2-mixed-cdft-diag-5.inp 444.493471275985 OK ( 1.21 sec) He2-mixed-cdft-diag-6.inp 34.273313989931 OK ( 1.28 sec) He2-mixed-cdft-diag-7.inp 535.869873289153 OK ( 1.20 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112946084 OK ( 2.28 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418096144 OK ( 2.44 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790049150 OK ( 1.27 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520200 OK ( 17.89 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492484 OK ( 15.98 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075420918 OK ( 18.68 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177922 OK ( 17.18 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401450 OK ( 10.03 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-diag (14 of 235) done in 106.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mp2-grad (24 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102481 OK ( 0.80 sec) He2H-cdft-state-1a.inp 1.594524947123 OK ( 1.78 sec) He2H-cdft-state-1b.inp 0.515235783268 OK ( 3.66 sec) He2H-cdft-state-2a.inp 1.994632273706 OK ( 3.66 sec) He2H-cdft-state-2b.inp 1.852668458861 OK ( 1.72 sec) He2H-mixed-cdft-1.inp -6.84813719562940 OK ( 1.29 sec) He2H-mixed-cdft-2.inp -7.90368523737909 OK ( 1.19 sec) He2H-mixed-cdft-3.inp -5.78009324694781 OK ( 0.86 sec) He2H-mixed-cdft-4.inp -6.73674733741172 OK ( 4.93 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-5 (21 of 235) done in 24.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-kp-2 (25 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071198 OK ( 29.90 sec) ice.inp -46.31849039679945 OK ( 9.32 sec) ice2.inp -46.30633640977949 OK ( 21.62 sec) Ru_geo.inp -7.01246011345687 OK ( 12.32 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/xTB/regtest-5 (19 of 235) done in 75.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-pao-2 (26 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385554779 OK ( 12.14 sec) H2O_H2_pbe_mp2.inp -18.317851247003482 OK ( 17.16 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670577823 OK ( 7.80 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805910066 OK ( 50.39 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711923 OK ( 6.86 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558192 OK ( 6.85 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 13.90 sec) H2O_H2_pbe_grid.inp -18.324624975505614 OK ( 11.23 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387298 OK ( 5.80 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378217 OK ( 5.76 sec) H_H_given_embed.inp -0.490806789474799 OK ( 1.82 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016766023 OK ( 19.62 sec) H2O_H2_pbe_FAB.inp -18.382658543410205 OK ( 18.43 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-embed (11 of 235) done in 183.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-tddfpt-2 (27 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-debug h2o_dipole.inp 0.908927636669E+00 OK ( 10.57 sec) h2o_polar.inp 0.164538039001E+02 OK ( 12.32 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 8.01 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 9.15 sec) h2o_gga.inp 0.163373158129E+02 OK ( 29.77 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 35.54 sec) h2o_lri.inp 0.216331256612E+02 OK ( 32.56 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 35.72 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-debug (13 of 235) done in 177.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-p-efield (28 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-xastdp Ne-LDA-extRI_XAS.inp 833.277232 OK ( 21.48 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.92 sec) H2O-B3LYP-full.inp 519.570612 OK ( 15.92 sec) H2O-B3LYP-full-restart.inp - OK ( 0.78 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 43.25 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 4.17 sec) Ne-pbc-truncated.inp 890.773794 OK ( 4.54 sec) SiH4-PBE0-admm-pseudo.inp 146.188189 OK ( 40.48 sec) CH3-PBE-uks.inp 265.243216 OK ( 66.64 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 5.00 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 5.44 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-xastdp (5 of 235) done in 214.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mp2-stress (29 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159455237 OK ( 10.91 sec) H2O_grad_gpw.inp -16.990049456888912 OK ( 10.25 sec) H2_H2_no_freeHFX.inp -2.307711033963855 OK ( 7.37 sec) O2_dyn.inp -31.519145469519419 OK ( 7.26 sec) O2_dyn_mme.inp 0.50585916 OK ( 11.14 sec) CH_dyn_screen.inp -5.700371305117399 OK ( 9.20 sec) MOM_MP2_geoopt.inp -13.969021544210134 OK ( 8.58 sec) H2O_MD_mme.inp -17.056807611794611 OK ( 14.37 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mp2-grad (24 of 235) done in 82.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ri-rpa (30 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50930122E+00 OK ( 8.38 sec) H2O_stress_numdiag_mme.inp 7.69739710E-02 OK ( 9.79 sec) H2_stress_num.inp -3.92969741E+00 OK ( 11.32 sec) H2_stress_num_mme.inp -1.10026734E+00 OK ( 8.86 sec) CH3_stress_an.inp 1.66383003E+01 OK ( 10.17 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mp2-stress (29 of 235) done in 51.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-kg (31 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190581E-003 OK ( 22.78 sec) water-micro-helium-therminit.inp 1.0713749938279483E-003 OK ( 22.11 sec) w512_pint_nose.inp 9.5780711530209004 OK ( 1.39 sec) w512_pint_gle.inp -3.5646497002023181 OK ( 2.00 sec) w512_pint_pile.inp 3.1079980573535368 OK ( 3.08 sec) w512_pint_piglet.inp 218.99114652708644 OK ( 18.64 sec) w512_pint_qtb_fp0.inp 3.1097152626525197 OK ( 4.36 sec) w512_pint_qtb_fp1.inp 3.1102704018035974 OK ( 4.02 sec) w512_pint_qtb_fp1-1.restart 8.5170440538050372 OK ( 4.11 sec) centroid_velocity_init.inp 0.32999751991202331 OK ( 0.45 sec) he32_density.inp -2.1415575929544138E-005 OK ( 6.85 sec) he32_only_worm.inp 3.2848032583585659E-004 OK ( 13.65 sec) he32_only_worm_restart.inp 3.1056893819001927E-004 OK ( 5.22 sec) water-in-helium-worm.inp -4.2435303435783866E-004 OK ( 13.88 sec) water-in-helium-striding.inp 9.2149634888323062E-002 OK ( 13.84 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Pimd/regtest-2 (23 of 235) done in 150.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-4 (32 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326313 OK ( 1.44 sec) H2O_pao_exp.inp -17.202700832965458 OK ( 6.17 sec) H2O_pao_fock.inp -17.202700809205872 OK ( 14.23 sec) H2O_pao_rotinv.inp -17.202692125239643 OK ( 31.63 sec) H2O_pao_eq_prim.inp -17.202700829851956 OK ( 0.72 sec) H2O_pao_gth.inp -17.202684748183479 OK ( 14.75 sec) H2O_pao_exp_cluster.inp -17.202700830164318 OK ( 0.86 sec) H2O_pao_exp_cluster_sp.inp -17.202701095194850 OK ( 0.59 sec) H2O_pao_exp_sp.inp -17.202701405875626 OK ( 0.65 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 14.24 sec) H2O_pao_exp_hybrid.inp -17.202700830084265 OK ( 2.80 sec) H2O_pao_fock_hybrid.inp -17.202700806798724 OK ( 4.71 sec) H2O_pao_rotinv_hybrid.inp -17.202694061119761 OK ( 12.59 sec) H2O_pao_gth_hybrid.inp -17.202681595944735 OK ( 1.84 sec) H2O_ref2.inp -17.202822380853696 OK ( 1.39 sec) H2O_pao_rotinv_restart.inp -17.202811345526580 OK ( 1.47 sec) H2O_pao_check_grad.inp - OK ( 7.67 sec) H2O_pao_mixing.inp -17.204697953022404 OK ( 11.32 sec) H2O_pao_minimal.inp -17.140031230468168 OK ( 2.06 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-pao-2 (26 of 235) done in 137.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-8 (33 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718009E-002 OK ( 0.13 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629493E-002 OK ( 0.25 sec) h2o_pint_qs_nve.inp -17.137404051108660 OK ( 8.64 sec) h2o_pint_qs_nose.inp -17.129537082523925 OK ( 8.30 sec) h2o_pint_qs_nose_restart.inp -17.129536882869239 OK ( 8.50 sec) h2o_pint_exact_harm.inp 2.8542777100474866E-003 OK ( 0.14 sec) h2o_pint_rpmd.inp 1.1503487725277851E-002 OK ( 0.12 sec) h2o_pint_constraints_nose.inp 9.7527488124538424E-003 OK ( 0.13 sec) h2o_pint_constraints_exact.inp 2.8127812079331805E-003 OK ( 0.12 sec) he32_only.inp -2.1415575929544138E-005 OK ( 28.48 sec) he32_only_restart.inp -1.4377236656991897E-005 OK ( 28.31 sec) water-in-helium.inp 1.0717546824070623E-003 OK ( 27.17 sec) water-in-helium-restart.inp 1.0716120146125410E-003 OK ( 26.45 sec) water-in-helium-lastforce.inp 1.0708166830830596E-003 OK ( 26.81 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Pimd/regtest-1 (22 of 235) done in 185.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-2-3 (34 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376179 OK ( 9.25 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243959 OK ( 7.68 sec) RI_RPA_CH3.inp -7.415612316023344 OK ( 11.72 sec) RI_RPA_H2O_SYRK.inp -17.145691221376190 OK ( 9.45 sec) RI_RPA_minimax_H_atom.inp -0.510122901484683 OK ( 3.98 sec) RI_RPA_H2O_minimax.inp -17.145691263471381 OK ( 9.65 sec) RI_RPA_H2O_PBE0.inp -17.122863632433692 OK ( 10.78 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055706 OK ( 12.33 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745362 OK ( 4.09 sec) RI_RPA_H2O_svd.inp -17.145632690184989 OK ( 11.10 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844016 OK ( 7.87 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ri-rpa (30 of 235) done in 102.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sccs-3 (35 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860873 OK ( 2.18 sec) H2O-field-gopt-lsd.inp -16.84348812830041 OK ( 3.62 sec) H2O-field.inp -15.90320150373315 OK ( 0.57 sec) H2O-field-lsd.inp -15.92914916395209 OK ( 1.18 sec) HF-field.inp -24.70767796237122 OK ( 5.09 sec) HF-field-gopt.inp -24.70292863028897 OK ( 14.45 sec) HF-field-debug.inp - OK ( 22.86 sec) HF-dfilter-debug.inp - OK ( 12.92 sec) HF-dfield-gopt.inp -24.70417205608724 OK ( 9.11 sec) HF-dfield.inp -24.70404339826422 OK ( 5.36 sec) HF-dfield-debug.inp - OK ( 21.33 sec) HF-loc-field.inp -24.70412191165754 OK ( 5.49 sec) HF-loc-field-gopt.inp -24.72100063320883 OK ( 14.63 sec) HF-loc-field-debug.inp - OK ( 11.16 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-p-efield (28 of 235) done in 135.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-5 (36 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895256 OK ( 11.62 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890012 OK ( 15.01 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sccs-3 (35 of 235) done in 29.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hfx (37 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 30.90 sec) Ar_2.inp -1055.79170847233991 OK ( 3.69 sec) Ar_3.inp -1055.30526447110969 OK ( 3.60 sec) Al_1_4.inp -8.27931596226297 OK ( 19.78 sec) H_sym.inp - OK ( 0.79 sec) cc1.inp -45.64761389790363 OK ( 26.69 sec) cc2.inp -46.03625569798416 OK ( 28.94 sec) C_bs.inp -11.26359819449280 OK ( 2.29 sec) C_band1.inp -45.08915810859660 OK ( 9.64 sec) C_band2.inp -45.08915810859658 OK ( 9.27 sec) C_band3.inp -45.08903830930070 OK ( 11.34 sec) ccn1.inp 12.8455 OK ( 8.57 sec) ccn2.inp 12.8456 OK ( 13.21 sec) ccn3.inp 3.7586 OK ( 5.03 sec) ccn4.inp 3.7586 OK ( 7.72 sec) cc2_lri.inp -55.63725191736167 OK ( 21.84 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-kp-2 (25 of 235) done in 209.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hfx-2 (38 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380189 OK ( 0.90 sec) H2O-sl.inp -16.68704759380181 OK ( 1.31 sec) H2O-lsd-c.inp -16.68704759380188 OK ( 1.02 sec) H2O-lsd-sl.inp -16.68704759380182 OK ( 1.40 sec) H2O-lsd-c_ic.inp -16.68704759380188 OK ( 1.03 sec) H2O-lsd-sl_ic.inp -16.68704759380182 OK ( 1.42 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hfx-2 (38 of 235) done in 9.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-7-1 (39 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 26.74 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21231 OK ( 28.65 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 29.77 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18879 OK ( 25.90 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 24.38 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 18.25 sec) no_pbe_uks_d_tddfpt.inp 0.27364 OK ( 16.72 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-tddfpt-2 (27 of 235) done in 173.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mom-2 (40 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.46 sec) si8_broy_stm.inp -30.92831595105478 OK ( 3.16 sec) si8_broy_wc.inp 1902.3468303898 OK ( 2.57 sec) si8_broy_wc_crazy.inp 149.4750128521 OK ( 2.81 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 2.81 sec) si8_broy_dav_t300.inp -30.97124289403360 OK ( 3.61 sec) si8_broy_dav_t300_r.inp -31.06536104799999 OK ( 5.13 sec) si8_broy_dav_t5000_r.inp -31.15851464197799 OK ( 3.63 sec) si8_broy_dav_t300_lsd.inp -30.97300207092856 OK ( 6.64 sec) si8_broy_std_md.inp -31.06548770704142 OK ( 9.00 sec) si8_broy_dav_md.inp -31.07283550679353 OK ( 9.25 sec) si8_broy_davsparse_md.inp -31.06607603272748 OK ( 8.80 sec) si8_broy_ch.inp -30.95911274380946 OK ( 6.88 sec) mao_1.inp -34.30168601782042 OK ( 10.55 sec) mao_2.inp -34.30168601782050 OK ( 11.34 sec) mao_3.inp -34.30168601782024 OK ( 10.15 sec) mao_4.inp -16.76483187199730 OK ( 9.38 sec) mao_5.inp -17.15424637319671 OK ( 2.62 sec) local_energy.inp -34.30165995964965 OK ( 3.50 sec) local_stress.inp -31.06560242710599 OK ( 11.46 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-8 (33 of 235) done in 130.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gw (41 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-kg H2_MD.inp -3.154885205310933 OK ( 12.78 sec) H2_MD-2.inp -3.154887401333133 OK ( 10.18 sec) H2_MD-3.inp -2.128219655065197 OK ( 6.69 sec) H2-libxc.inp -3.045352311648390 OK ( 0.67 sec) H2-libxc-ot.inp -3.045352311439544 OK ( 2.91 sec) H2-libxc-diag.inp -3.045352311652288 OK ( 1.42 sec) geo-phase-1.inp -2.229629395025571 OK ( 16.10 sec) geo-phase-2.inp - OK ( 0.11 sec) H2_KG-1.inp -3.085715086489010 OK ( 0.82 sec) H2_KG-2.inp -3.226998193353738 OK ( 3.37 sec) H2_H2O-xcLC.inp -18.143825547885847 OK ( 1.29 sec) H2_H2O-xcLLP.inp -18.143534964747051 OK ( 1.23 sec) H2_H2O-xcPW86.inp -18.143043340247036 OK ( 1.09 sec) H2_H2O-xcPW91.inp -18.142668216945406 OK ( 1.11 sec) H2_H2O-xcT92.inp -18.143724634599980 OK ( 1.09 sec) H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 1.38 sec) H2_H2O_ks.inp -18.130229622911166 OK ( 1.91 sec) H2_H2O_lsks.inp -18.130225854904946 OK ( 1.58 sec) H2_H2O_ec.inp -18.4641086282 OK ( 3.05 sec) H2_H2O_ecprim.inp -18.4071025433 OK ( 2.46 sec) 2H2O_ecmao.inp -34.0838901711 OK ( 10.08 sec) 2H2O_ecmao2.inp -34.5024586833 OK ( 52.97 sec) H2-none.inp -3.359680076950669 OK ( 1.82 sec) H2_H2O-vdW.inp -18.149003390914366 OK ( 1.18 sec) H2_H2O-lri.inp 0.00011458 OK ( 6.58 sec) H2_H2O-kglri.inp -18.315742791957071 OK ( 6.09 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-kg (31 of 235) done in 159.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-rel (42 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 1.07 sec) H2O-6.inp -17.14603641576941 OK ( 0.38 sec) H2-geo-1.inp -0.58531808517314 OK ( 0.59 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.08 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.67 sec) H2-geo-4.inp -1.09108573590440 OK ( 4.87 sec) H2-geo-5.inp -1.15154865140787 OK ( 14.27 sec) Cu.inp -64.51883502592332 OK ( 0.96 sec) H2O-debug-1.inp -8.12084591824419 OK ( 1.64 sec) H2O-debug-2.inp -16.00183627256370 OK ( 0.92 sec) H2O-debug-3.inp -15.74262975087414 OK ( 0.51 sec) H2O-debug-4.inp -15.74262975087415 OK ( 0.57 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 5.48 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 11.48 sec) H2O-debug-7.inp -34.01122049553685 OK ( 8.55 sec) C2H4-meta.inp -14.34735860769279 OK ( 0.74 sec) test-pdb.inp -115.77996962493071 OK ( 2.77 sec) H2O+SC.inp - OK ( 1.61 sec) spin_restraint.inp -4.63868802467223 OK ( 2.30 sec) H2O-meta_g.inp -17.16168353864565 OK ( 3.93 sec) H2O-meta_hydro.inp -77.65379785725760 OK ( 4.07 sec) H2O-7.inp -17.14737299477586 OK ( 1.50 sec) H2O_wavelet_free.inp -16.59417144697734 OK ( 1.46 sec) H2O_wavelet_free2.inp -16.58217277102577 OK ( 1.48 sec) H2O_wavelet_XZ.inp -16.58705134777258 OK ( 1.13 sec) NO2-EFG-1.inp 0.2895206349773218E+00 OK ( 0.97 sec) H2O-8.inp -16.99998002341023 OK ( 0.92 sec) H2O-9.inp -17.16151288983609 OK ( 5.37 sec) H.inp -0.40345508311902 OK ( 0.98 sec) basis_none_1.inp -17.10569678703728 OK ( 12.08 sec) basis_none_2.inp -17.11076726662846 OK ( 8.89 sec) cell-1.inp -21.0495583581 OK ( 0.88 sec) cell-2.inp -21.0496558677 OK ( 0.78 sec) He3_multi_ddapc.inp -7.33496693558887 OK ( 1.50 sec) N.inp -9.66927782045851 OK ( 0.58 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.58 sec) h2o-otdiag.inp -17.09951347001819 OK ( 1.90 sec) h2o-diag.inp -16.10105776220370 OK ( 0.37 sec) h2o-diag-sub.inp -17.10796281400148 OK ( 0.89 sec) h2o-otdiag-lsd.inp -12.43939517292134 OK ( 2.12 sec) H2O-extpot.inp -17.140002715561565 OK ( 3.49 sec) H-extpot.inp 0.367583149161544 OK ( 1.50 sec) H2O-analytic_vee.inp -17.165089831978857 OK ( 5.11 sec) H2O-read_cube.inp -17.165069594465507 OK ( 3.04 sec) 2H2O_meta_welltemp.inp -34.16302155141442 OK ( 3.54 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 1.73 sec) H2O-gapw.inp -17.13880431623735 OK ( 1.85 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-4 (32 of 235) done in 150.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-admm-qps (43 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646941 OK ( 3.26 sec) si8_kerker.inp -31.15224294850917 OK ( 3.22 sec) si8_pulay.inp -31.16058546016139 OK ( 3.20 sec) si8_broy.inp -31.14863007616836 OK ( 3.16 sec) si8_pulay_md.inp -31.16148751725104 OK ( 12.65 sec) si8_pulay_skip.inp -31.16145405088850 OK ( 5.79 sec) si8_pulay_reduce.inp -31.16058546016110 OK ( 3.41 sec) si8_pulay_restore.inp -31.16058546016131 OK ( 3.27 sec) si8_pulay_inverse.inp -31.16058546016122 OK ( 3.24 sec) si8_pulay_inv_dbcsr.inp -31.16058546015957 OK ( 3.34 sec) si8_pulay_off.inp -33.01431207828779 OK ( 3.44 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982240 OK ( 3.36 sec) si8_pulay_mocubes.inp -31.16058546016127 OK ( 3.34 sec) si7c_kerker_test4.inp -32.89092890918074 OK ( 4.86 sec) si7c_kerker_test4_nopmix.inp -32.96309487108195 OK ( 4.88 sec) si7c_pulay_gapw.inp -32.83710556023732 OK ( 6.36 sec) si7c_broy_gapw.inp -32.76991775855252 OK ( 7.28 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205769 OK ( 9.06 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736444 OK ( 1.57 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871440 OK ( 8.91 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-5 (36 of 235) done in 104.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sccs-1 (44 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764180 OK ( 4.02 sec) hcn_ts_r.inp 0.0841824036 OK ( 4.21 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 4.27 sec) hcn_ts_fix_e.inp -0.0641025055 OK ( 8.56 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 8.66 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 8.77 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 8.70 sec) hcn_md.inp -16.50121471893119 OK ( 5.03 sec) hcn_meta_coord.inp -16.65113632018277 OK ( 5.56 sec) hcn_meta_chaincoord.inp -16.64019903523836 OK ( 5.65 sec) hcn_meta_chaincoord_kind.inp -16.64019903523834 OK ( 5.60 sec) H2O_meta_pop.inp -17.15519746940986 OK ( 4.99 sec) H2O_meta_langevin.inp -17.16840567174295 OK ( 7.06 sec) Au13ico_mtd.inp -433.32355790139462 OK ( 21.49 sec) Au12_rmsd_AB_mtd.inp -397.79481882161230 OK ( 16.34 sec) Au12_rmsd_A_mtd.inp -397.77606915975088 OK ( 16.19 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 5.53 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-2-3 (34 of 235) done in 147.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-kp-1 (45 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258755 OK ( 14.12 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454363 OK ( 16.17 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sccs-1 (44 of 235) done in 32.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-kp-3 (46 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089230 OK ( 1.44 sec) H2O-hfx-2.inp -75.88215405089232 OK ( 1.51 sec) H2O-hfx-3.inp -75.90339016479408 OK ( 1.53 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.49 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 4.72 sec) H2O_pw.inp -3.7204188635 OK ( 3.42 sec) 4H2O-disk.inp -301.75610704459712 OK ( 4.36 sec) 4H2O-mix-disk-ram.inp -301.75610704460331 OK ( 4.32 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704460405 OK ( 9.76 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 14.87 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 10.66 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 11.11 sec) H2O-hfx-atprop.inp -16.95511512921175 OK ( 1.89 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.32 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 4.28 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496522 OK ( 4.26 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.45 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 11.58 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hfx (37 of 235) done in 121.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-slab (47 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.53 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.51 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.74 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.25 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.41 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 1.65 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 1.71 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 1.70 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.09 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.32 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.31 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.68 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.14 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.67 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.70 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.71 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.86 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.78 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 1.95 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 1.82 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.18 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 1.83 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 2.87 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.69 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.75 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.63 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.61 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.86 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.88 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 1.93 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 1.97 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 1.99 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 1.96 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.00 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.01 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 3.92 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 3.95 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 4.50 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 4.65 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.39 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 8.15 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.02 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 2.95 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.83 sec) UO2-4x4x4-core-shell-debug.inp 0.0000137411 OK ( 1.72 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 0.84 sec) UO2-4x4x4-autofit.inp -948.240950200368843 OK ( 0.92 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.12 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.23 sec) UO2-2x2x2-coord-0.inp -77.461096471996470 OK ( 0.11 sec) UO2-2x2x2-coord-1.inp -77.461096471996413 OK ( 0.11 sec) UO2-2x2x2-coord-2.inp -77.461096471996413 OK ( 0.11 sec) UO2-2x2x2-coord-3.inp -77.461096471996399 OK ( 0.11 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.11 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-7-1 (39 of 235) done in 111.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/ATOM/regtest-pseudo (48 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 21.61 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504247 OK ( 18.75 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 23.11 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348504 OK ( 31.40 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152199 OK ( 24.63 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mom-2 (40 of 235) done in 121.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/DFTB/regtest-scc (49 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-kp-3 cc1.inp -45.38964266770499 OK ( 25.32 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-kp-3 (46 of 235) done in 27.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/DFTB/regtest-scc-2 (50 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092142638413129 OK ( 11.08 sec) G0W0_H2O_PBE_ev_sc.inp -17.052375554327231 OK ( 12.72 sec) G0W0_OH_PBE_ev_sc.inp -16.414924714810056 OK ( 14.54 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.112415607705193 OK ( 10.95 sec) G0W0_H2O_PBE_periodic.inp -17.143194694023702 OK ( 11.57 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 9.34 sec) G0W0_OH_PBE_ev_sc_svd.inp -16.414906390717956 OK ( 12.85 sec) G0W0_H2O_PBE_ev_sc_RI_HFX_svd.inp -13.112371113829099 OK ( 10.48 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gw (41 of 235) done in 96.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-3 (51 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-rel h2o-1.inp -75.93975427734540 OK ( 5.29 sec) h2o-2.inp -75.93978939362599 OK ( 5.42 sec) h2o-3.inp -75.94409355319016 OK ( 15.83 sec) h2o-4.inp -75.95928403960824 OK ( 16.96 sec) h2o-5.inp -75.51398967179811 OK ( 16.15 sec) Hg_rel.inp -19596.66535620277136 OK ( 43.68 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-rel (42 of 235) done in 106.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ot (52 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083291515 OK ( 8.43 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083453296 OK ( 23.03 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 3.10 sec) H2O-ADMMS.inp -16.85334183947310 OK ( 3.83 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905326 OK ( 25.91 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257218 OK ( 32.08 sec) O2-triplett-ADMMS.inp -31.21968910636185 OK ( 6.82 sec) H2O-ADMMS-OPTX.inp -16.85655784132824 OK ( 3.14 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-admm-qps (43 of 235) done in 110.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-1 (53 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-kp-1 c_1.inp -45.10384660417800 OK ( 8.37 sec) c_2.inp -45.68042106170797 OK ( 17.50 sec) c_3.inp -45.66762356228015 OK ( 10.77 sec) c_4.inp -45.66762356228013 OK ( 10.38 sec) c_5.inp -46.02680478900345 OK ( 5.87 sec) c_6.inp -45.65758013574596 OK ( 6.10 sec) c_gapw.inp -302.06260708401220 OK ( 21.81 sec) c_gapwxc.inp -45.66746891705023 OK ( 20.29 sec) cn_1.inp -49.27303752713969 OK ( 13.54 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-kp-1 (45 of 235) done in 118.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ps-implicit-2-1 (54 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 20.43 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 19.95 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 21.45 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 20.15 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 18.31 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-slab (47 of 235) done in 103.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-rtp-3 (55 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.64 sec) base2.inp -4.08611630192435 OK ( 3.06 sec) base3.inp -4.08519715577319 OK ( 5.73 sec) str1.inp -4.08612900850098 OK ( 6.67 sec) str2.inp -32.67544573650540 OK ( 39.42 sec) str3.inp -4.08521550626913 OK ( 37.00 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/DFTB/regtest-scc-2 (50 of 235) done in 95.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dft-vdw-corr-3 (56 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498942 OK ( 18.14 sec) H-B3LYP-q1.inp 2.5421527823 OK ( 15.18 sec) O-B97-q6.inp 0.0006817004 OK ( 14.72 sec) O-PBE0-q6.inp 2055.4451940028 OK ( 29.36 sec) O_KG.inp 0.9385716537E-01 OK ( 0.04 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.06 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.26 sec) C_nlcc_3.inp 21.5275241050 OK ( 5.38 sec) C_nlcc_4.inp 1225.9989174356 OK ( 30.90 sec) upf1.inp -5.352864657647 OK ( 0.38 sec) upf2.inp -5.363886120382 OK ( 0.35 sec) ecp1.inp -5.362932801635 OK ( 0.05 sec) ecp2.inp -5.362932801635 OK ( 0.07 sec) ecp3.inp -14.882766372377 OK ( 0.06 sec) C_basis1.inp -37.747721651890 OK ( 0.27 sec) C_basis2.inp -37.728835366125 OK ( 0.04 sec) C_basis3.inp -13.923782735900 OK ( 0.26 sec) C_grb.inp -5.360945665362 OK ( 0.41 sec) Li_NLCC.inp 0.5527955347 OK ( 1.51 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/ATOM/regtest-pseudo (48 of 235) done in 123.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-opt (57 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.63 sec) H+.TI.inp 0.01842623370778 OK ( 0.62 sec) He2H-.inp -0.64219584186817 OK ( 0.38 sec) H+-bloechl.inp 0.01842328533450 OK ( 0.32 sec) He2H-bloechl-md.inp -0.53855807719333 OK ( 0.75 sec) He2H-bloechl.inp -0.33998448719891 OK ( 0.34 sec) H2O-bloechl.inp -17.15579833538240 OK ( 2.45 sec) H2O-bloechl-Spl.inp -17.15578542659986 OK ( 3.00 sec) H2O-bloechl-restraint.inp -17.14839328275654 OK ( 2.86 sec) CN.inp 0.751382 OK ( 0.41 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 1.97 sec) 2H2O_bsse.inp -0.000221 OK ( 1.19 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.84 sec) 3H2O_bsse.inp -1.271091 OK ( 1.93 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 2.10 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.84 sec) H2O-langevin-1.inp -17.14549194477158 OK ( 1.07 sec) H2O-langevin-2.inp -17.14566019283183 OK ( 0.73 sec) H2O-ref-1.inp -17.14023455321825 OK ( 1.10 sec) H2O-ref-2.inp -17.14023455852142 OK ( 0.72 sec) H2O-ata.inp -17.14619644954590 OK ( 0.81 sec) CN-lowdin.inp 1.000000 OK ( 0.45 sec) H-ROKS.inp -0.47437344090953 OK ( 0.69 sec) N-ROKS.inp -9.72861898224366 OK ( 0.74 sec) O2-ROKS.inp -31.86289250210088 OK ( 2.96 sec) H+solv1.inp -0.10460403923646 OK ( 2.22 sec) H2O-solv.inp -14.76967241572259 OK ( 2.60 sec) H2O-solv2.inp -14.76967241572263 OK ( 2.53 sec) H2O-xc_none.inp -13.34544335665427 OK ( 1.67 sec) dynamics.inp -15.53408184180569 OK ( 0.34 sec) CH3OH.inp - OK ( 0.50 sec) rsgrid-dist-2.inp -17.15330028497963 OK ( 1.51 sec) rsgrid-dist-3.inp -16.47649111001111 OK ( 1.66 sec) dynamics-2.inp -17.19699427513456 OK ( 2.12 sec) ghost_overlap.inp -17.10554013166115 OK ( 1.53 sec) ghost_overlap_vdw.inp -17.10561530236845 OK ( 1.52 sec) NO2-mulliken.inp 1.000000 OK ( 2.22 sec) NO2-lowdin.inp 1.000000 OK ( 2.23 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046759 OK ( 0.77 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235402 OK ( 6.05 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571109 OK ( 11.92 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-3 (51 of 235) done in 89.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hfx-block (58 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.36 sec) C2H4.inp -13.40449179372098 OK ( 1.74 sec) He2_ddapc_constraint.inp -5.12409717641053 OK ( 2.08 sec) He2_ddapc_constraint-2.inp -45.93913920503258 OK ( 1.99 sec) He2_ddapc_constraint-3.inp -6.83736408163672 OK ( 2.50 sec) He2_none.inp -5.14307655580282 OK ( 1.16 sec) He2_none_full_all.inp -5.14633419449014 OK ( 2.81 sec) He2_none_full_single.inp -5.14635296460516 OK ( 2.14 sec) He2_none_full_inverse.inp -5.14635321389704 OK ( 2.53 sec) He2_lumos.inp - OK ( 5.80 sec) H2O-geo-ot-evals.inp -16.79779859561378 OK ( 1.07 sec) H2O-geo-ot-mols.inp -33.56384349082013 OK ( 2.08 sec) H2O-geo-ot-pdos.inp -17.11010057083333 OK ( 4.01 sec) H2O-geo-pdos.inp -17.11090886162137 OK ( 3.79 sec) H2O-geo-pdos_comp.inp -17.11090886166302 OK ( 4.42 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083335 OK ( 5.33 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 5.69 sec) H2O-geo-ot-lumo-all.inp -17.08951226957499 OK ( 2.92 sec) sic_ddapc_rt.inp -13.49756230180342 OK ( 1.33 sec) He2_ddapc_constraint-4.inp -5.11306984458350 OK ( 2.44 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 9.43 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115982 OK ( 5.20 sec) sic_energy.inp -16.68885651350374 OK ( 0.51 sec) C2H4-elf.inp -13.40989428665441 OK ( 1.24 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.20 sec) He_a_xz.inp -2.79892418663782 OK ( 0.20 sec) He_a_yz.inp -2.79892418663782 OK ( 0.19 sec) He_a_xy.inp -2.79892418663782 OK ( 0.20 sec) He_a_x.inp -2.79893091482718 OK ( 0.20 sec) He_a_y.inp -2.79893091482718 OK ( 0.21 sec) He_a_z.inp -2.79893091482718 OK ( 0.22 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ot (52 of 235) done in 84.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ls-rtp (59 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945007 OK ( 0.68 sec) NO2_lsd.inp -41.80953286582600 OK ( 1.85 sec) Ar-2.inp -21.04944232945006 OK ( 0.61 sec) Ar-3.inp -21.04610871679238 OK ( 0.45 sec) H2O_tddfpt.inp - OK ( 2.44 sec) H2O-tddfpt-saop.inp -17.25120086999037 OK ( 6.20 sec) Ar-4.inp -21.02354170107187 OK ( 1.33 sec) Ar-5.inp -20.99356122928001 OK ( 0.54 sec) pyridine.inp -57.88808977114641 OK ( 1.22 sec) Ar-12.inp -20.98454527375586 OK ( 0.14 sec) Ar-6.inp -63.10192148105189 OK ( 0.41 sec) Ar-7.inp -63.10192148105187 OK ( 0.42 sec) Ar-8.inp -63.10192148105187 OK ( 0.39 sec) Ar-9.inp -63.29915444324066 OK ( 0.69 sec) Ar-10.inp -63.29916456439325 OK ( 0.58 sec) Ar-11.inp -63.29916456439325 OK ( 0.59 sec) Ar-13.inp -21.19887771998746 OK ( 1.95 sec) K2.inp -0.37652979291129 OK ( 1.22 sec) H2.inp -1.06345574964568 OK ( 0.26 sec) H2O-geoopt.inp -17.15265558923487 OK ( 1.83 sec) H2O-fixed.inp -17.15247383311388 OK ( 1.74 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.53 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.51 sec) H2-inpp.inp - OK ( 0.34 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.38 sec) core_pp_1.inp -17.06757316657722 OK ( 0.24 sec) core_pp_2.inp -16.52445511125475 OK ( 0.36 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.07 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.42 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.33 sec) H2O-none.inp -17.64549062021282 OK ( 0.22 sec) H2O-noheader.inp -17.64549062021282 OK ( 0.21 sec) h4.t1.inp -2.09271001057167 OK ( 0.35 sec) h4.t2.inp -1.16908577342979 OK ( 0.44 sec) h4.t3.inp -2.02728809228231 OK ( 0.48 sec) h4.t4.inp 2.20545334176722 OK ( 0.48 sec) h4.t5.inp -2.09271001057167 OK ( 0.34 sec) h2.t1.inp -1.13667556231480 OK ( 4.73 sec) h2.t2.inp -1.13667556231480 OK ( 4.62 sec) Li2-0-SCF-PBE.inp -3.49794779473779 OK ( 20.14 sec) Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 0.65 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.69 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.70 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.68 sec) Ne_debug.inp -34.33457110273915 OK ( 2.48 sec) ghost_md.inp 0.00000000000000 OK ( 2.13 sec) hf.inp -19.51410572429403 OK ( 0.20 sec) He_PBE.inp -1.14398524502663 OK ( 0.94 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-1 (53 of 235) done in 83.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/SE/regtest-force-mixing (60 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.37 sec) ch2o-2.inp -5.75087368892707 OK ( 0.11 sec) ch2o-3.inp -5.75463060809440 OK ( 0.32 sec) H+.inp 0.23499952945092 OK ( 0.58 sec) ch2o-4.inp -5.75087369849484 OK ( 0.26 sec) ch2o-5.inp -5.75463063389097 OK ( 1.03 sec) ch2o.inp -5.75087391751537 OK ( 0.07 sec) ch2o-r.inp -5.75087391754637 OK ( 0.06 sec) ch2o-p.inp -5.75087391754637 OK ( 0.07 sec) co.inp -5.04980895105760 OK ( 0.04 sec) h2o-1.inp -130.55701160134777 OK ( 4.52 sec) h2o-2.inp -130.54671457542992 OK ( 3.37 sec) h2o-3.inp -130.53135445145833 OK ( 3.52 sec) h2o-4.inp -130.55701202522681 OK ( 4.68 sec) h2o.inp -130.41378131485681 OK ( 1.94 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 1.63 sec) ch2o-ot1.inp -5.75817760657274 OK ( 0.15 sec) ch2o-ot2.inp -5.60300975790434 OK ( 0.12 sec) ch2o-ot3.inp -5.74238713882778 OK ( 0.17 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.15 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.12 sec) h2o-5.inp -130.55701160134777 OK ( 5.07 sec) test-lsd.inp -5.75878702495206 OK ( 0.61 sec) fa_atprop.inp -5.75463073188988 OK ( 0.20 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.07 sec) h2o_atprop.inp -130.55609411129319 OK ( 13.15 sec) h2o_md.inp -130.43511524968486 OK ( 7.90 sec) h2o_emd.inp -4.06522754234820 OK ( 2.07 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.71 sec) c2h2_emd_mix.inp -3.91584441338064 OK ( 2.59 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 1.41 sec) h2o_hb_corr_2.inp -12.22963138587383 OK ( 1.37 sec) h2o_disp1.inp -130.41378131485681 OK ( 2.40 sec) h2o_disp2.inp -130.75835613183955 OK ( 2.25 sec) h2o_disp3.inp -130.76542984866680 OK ( 9.21 sec) h2o-6.inp -131.25337252595821 OK ( 7.87 sec) h2o-7.inp -131.26536755467666 OK ( 11.66 sec) h2o-atprop1.inp -130.77763634728399 OK ( 10.62 sec) h2o-atprop2.inp -131.68099550861822 OK ( 10.47 sec) h2o-atprop3.inp -131.33465894123003 OK ( 8.47 sec) c_kp1.inp -13.76936383448729 OK ( 6.91 sec) c_kp2.inp -13.76786043591555 OK ( 6.36 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/DFTB/regtest-scc (49 of 235) done in 147.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-xc (61 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673132 OK ( 34.52 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 18.75 sec) Hplus_dbl_cstr_md.inp -0.240556884150053 OK ( 11.39 sec) H2O_dbl_cstr_otcg.inp -17.21985837788912 OK ( 15.13 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ps-implicit-2-1 (54 of 235) done in 82.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hfx-wfn-fitting (62 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 4.07 sec) wfn_mix_1.inp -16.04727317021771 OK ( 2.05 sec) wfn_mix_2.inp -17.19408422718462 OK ( 7.90 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 5.49 sec) wfn_mix_loc-1.inp -16.86459883778985 OK ( 3.14 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 6.35 sec) wfn_mix_loc_mark-1.inp -16.75084004876600 OK ( 2.44 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.66 sec) H2O-delta-01.inp -16.81088193410584 OK ( 10.74 sec) H2O-delta-02.inp -17.17819891050733 OK ( 5.33 sec) H2O-delta-03.inp -16.81088185881393 OK ( 10.64 sec) H2O-delta-04.inp -17.17819854564469 OK ( 5.53 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 5.36 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 3.24 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-rtp-3 (55 of 235) done in 83.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-tddfpt (63 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414309 OK ( 11.24 sec) H2-block-02.inp -5.92585104414309 OK ( 11.19 sec) H2-block-03.inp -5.92585104414309 OK ( 10.94 sec) H2-block-04.inp -5.92585104414309 OK ( 11.25 sec) H2-block-05.inp -6.05772455347395 OK ( 2.53 sec) H2-block-06.inp -5.79943194406133 OK ( 26.02 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hfx-block (58 of 235) done in 76.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-libxc (64 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863468 OK ( 6.07 sec) argon06.inp -85.15930663357966 OK ( 3.24 sec) argon07.inp -84.99398235205172 OK ( 7.30 sec) argon08.inp -85.02799062154811 OK ( 7.64 sec) argon09.inp -85.03363749232176 OK ( 4.27 sec) argon10.inp -85.03362446785528 OK ( 4.54 sec) argon11.inp -84.67837136853485 OK ( 7.62 sec) argon12.inp -84.67843111943688 OK ( 9.99 sec) argon13.inp -84.82012818311519 OK ( 5.61 sec) argon14.inp -84.69943317947254 OK ( 3.02 sec) argon-beef.inp -42.46387625350552 OK ( 10.13 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.28 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.76 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.63 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.21 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dft-vdw-corr-3 (56 of 235) done in 88.00 sec >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543653 OK ( 0.51 sec) geo_opt_cg_2pnt.inp -35.282422123859746 OK ( 0.37 sec) geo_opt_cg_fit.inp -35.282422125840014 OK ( 0.93 sec) geo_opt_cg_gold.inp -35.282422125930815 OK ( 0.84 sec) geo_opt_lbfgs.inp -35.282422125160934 OK ( 0.21 sec) cell_opt_direct_bfgs.inp -35.644084205321462 OK ( 0.97 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340668 OK ( 0.88 sec) cell_opt_direct_cg_gold.inp -35.644084195146689 OK ( 2.51 sec) cell_opt_direct_lbfgs.inp -35.644084204229877 OK ( 0.36 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653614 OK ( 4.16 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151150182 OK ( 1.60 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939734 OK ( 4.05 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204739052 OK ( 3.24 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084195645391 OK ( 1.30 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 1.10 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242015 OK ( 0.48 sec) cs_geo_opt_cg_fit.inp -34.165775838192268 OK ( 1.32 sec) cs_geo_opt_cg_gold.inp -34.165775835825677 OK ( 1.26 sec) cs_geo_opt_lbfgs.inp -34.165775670048340 OK ( 0.19 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233455 OK ( 1.61 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049034 OK ( 0.92 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869392574 OK ( 4.28 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212121 OK ( 0.37 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767911 OK ( 3.69 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395661615213 OK ( 1.01 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859433543 OK ( 2.46 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395861581727 OK ( 1.47 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395831367525 OK ( 1.33 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266242 OK ( 0.29 sec) cell_sym_cubic.inp -129.122479140568345 OK ( 1.66 sec) cell_sym_hexagonal.inp -129.052065329727043 OK ( 1.93 sec) cell_sym_monoclinic.inp -129.286370370441745 OK ( 2.73 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702833671 OK ( 2.19 sec) cell_sym_none.inp -129.286370351765981 OK ( 2.33 sec) cell_sym_orthorhombic.inp -129.286369452915039 OK ( 1.74 sec) cell_sym_rhombohedral.inp -129.034371050826763 OK ( 1.54 sec) cell_sym_tetragonal_ab.inp -129.236924519597807 OK ( 1.93 sec) cell_sym_tetragonal_ac.inp -129.221951288222357 OK ( 2.17 sec) cell_sym_tetragonal_bc.inp -129.123186086822159 OK ( 1.42 sec) cell_sym_tetragonal.inp -129.236924470613758 OK ( 1.57 sec) cell_sym_triclinic.inp -129.286370342002016 OK ( 2.29 sec) cell_opt_constraint_none.inp -1210.562919201539898 OK ( 0.95 sec) cell_opt_constraint_xy.inp -1210.460826328547682 OK ( 1.06 sec) cell_opt_constraint_z.inp -1210.524637046951511 OK ( 0.90 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-opt (57 of 235) done in 83.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ps-implicit-2-2 (65 of 235) Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-1 (66 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055461 OK ( 4.22 sec) H2O-ls-emd-ewindow.inp 0.05293807927655 OK ( 2.44 sec) H2O-ls-emd-ngs.inp -17.02550719537105 OK ( 1.30 sec) H2O-ls-rtp-bch.inp -17.08907706661389 OK ( 1.49 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 2.52 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 0.70 sec) H2O-ls-emd-scf-restart.inp -17.08906866055461 OK ( 0.98 sec) H2O-ls-emd-mcweeny.inp -17.08906866055453 OK ( 3.63 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336025 OK ( 1.00 sec) emd-KG.inp -18.11820168793887 OK ( 2.14 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 1.73 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.64 sec) H2O-ls-emd-mixing.inp -17.08894042535808 OK ( 6.18 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817139 OK ( 55.39 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ls-rtp (59 of 235) done in 90.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-6-2 (67 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.01 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.01 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.01 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.01 sec) 3He_PBE.inp -1.898978064584 OK ( 0.01 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.01 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.01 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.01 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.02 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.01 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.02 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.02 sec) 1H2_PBE.inp -1.15888443194966 OK ( 14.02 sec) 3H2_PBE.inp -0.79527067237464 OK ( 24.08 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 13.98 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 23.80 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-xc (61 of 235) done in 81.00 sec >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072621 OK ( 10.89 sec) CH3-PBE0.inp -7.36936246289271 OK ( 8.55 sec) CH3-PBE0_TC.inp -7.35880126708414 OK ( 21.49 sec) CH4-HSE06.inp -8.07752172778370 OK ( 7.18 sec) CH4-PBE0.inp -8.07859057522364 OK ( 5.16 sec) CH4-PBE0_TC.inp -8.06493647353891 OK ( 11.86 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hfx-wfn-fitting (62 of 235) done in 68.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-12 (68 of 235) Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-lvlshift (69 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 2.72 sec) H2O_tddfpt-t-1.inp 0.304926E+00 OK ( 3.94 sec) NO_tddfpt-s-1.inp 0.403576E+00 OK ( 11.67 sec) NO_tddfpt-t-1.inp 0.370453E+00 OK ( 10.22 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 3.09 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 3.90 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 10.86 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 2.41 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 3.52 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 7.58 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 9.71 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-tddfpt (63 of 235) done in 74.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-plus_u (70 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205270870 OK ( 0.32 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 4.53 sec) H2O-qmmm-gauss-2.inp -16.86188849951897 OK ( 0.65 sec) H2O-qmmm-gauss-3.inp -16.83342020737359 OK ( 0.84 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.47 sec) H2O-qmmm-gauss-5.inp -16.86188849951897 OK ( 0.64 sec) H2O-qmmm-gauss-6.inp -16.78375982392697 OK ( 0.64 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 0.62 sec) H2O-qmmm-gauss-8.inp -16.87501328402681 OK ( 0.62 sec) H2O-qmmm-gauss-9.inp -16.69361998788066 OK ( 0.52 sec) H2O-qmmm-gauss-10.inp -16.76034008277380 OK ( 0.47 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.91 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 0.65 sec) H2O-qmmm-gauss-13.inp -16.67363982385438 OK ( 1.30 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.03 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 2.84 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.77 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.20 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.25 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.05 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.19 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 14.06 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359777 OK ( 20.24 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-1 (66 of 235) done in 67.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ps-implicit-1-3 (71 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886943 OK ( 28.18 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 29.00 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192664 OK ( 16.55 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ps-implicit-2-2 (65 of 235) done in 76.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-admm-4 (72 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581173 OK ( 3.75 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 3.50 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454131 OK ( 2.66 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 6.11 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581175 OK ( 2.86 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997515 OK ( 3.37 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454520 OK ( 4.76 sec) H2O-tpssx_libxc.inp -33.88300963207325 OK ( 2.08 sec) diamond_br89_libxc_uks.inp -11.06581614935769 OK ( 31.37 sec) diamond_br89_libxc.inp -11.06581614935769 OK ( 15.32 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-libxc (64 of 235) done in 80.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/ATOM/regtest-1 (73 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249489 OK ( 11.75 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 12.16 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272539 OK ( 12.34 sec) si8_noort_broy_wc_direct_ene.inp 555.1772188703 OK ( 12.37 sec) si8_lsd_broy_stm.inp -30.92831595105476 OK ( 5.58 sec) si8_lsd_broy_wc_ene.inp 1440.4657847968 OK ( 4.64 sec) si8_lsd_broy_wc.inp 2032.3804947297 OK ( 4.70 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-6-2 (67 of 235) done in 67.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gw-ic-model (74 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 113.29 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 24.53 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/SE/regtest-force-mixing (60 of 235) done in 139.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-almo-md (75 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 11.47 sec) IC_wavefunction_update.inp -2.50 OK ( 15.15 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gw-ic-model (74 of 235) done in 28.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-pao-1 (76 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133889 OK ( 1.97 sec) H2O-rks-otcg.inp 0.00810424612576 OK ( 2.40 sec) H2O-uks-diag.inp 0.00708260994891 OK ( 1.59 sec) H2O-uks-otcg.inp 0.00708256763005 OK ( 3.60 sec) H2O-rks-diag-mulliken.inp 0.04016461184287 OK ( 1.94 sec) H2O-rks-otcg-mulliken.inp 0.04016161497725 OK ( 2.77 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 1.98 sec) H2O-uks-otcg-mulliken.inp 0.04340807278105 OK ( 2.69 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 0.82 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.22 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 1.05 sec) H2O-uks-otcg-lowdin.inp 0.03279099851077 OK ( 1.47 sec) H2O-rks-u_ramping.inp 0.04016157928893 OK ( 6.50 sec) H2O-uks-u_ramping.inp 0.04016672582433 OK ( 10.39 sec) H2O-rks-u_ramping_reset.inp 0.04016030392916 OK ( 7.72 sec) H2O-uks-u_ramping_reset.inp 0.04016518528855 OK ( 13.27 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-plus_u (70 of 235) done in 66.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ri-mp2 (77 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/ATOM/regtest-1 Ac.inp -24338.791030113931 OK ( 0.05 sec) Ag.inp -5315.691187428891 OK ( 0.33 sec) Al.inp -242.815232497785 OK ( 0.22 sec) Am.inp -30427.792798442057 OK ( 0.41 sec) Ar.inp -526.694446799817 OK ( 0.16 sec) As.inp -2260.822276847679 OK ( 0.28 sec) At.inp -21838.167125322638 OK ( 0.04 sec) Au.inp -19017.203789898016 OK ( 0.10 sec) Ba.inp -8135.267022793065 OK ( 0.08 sec) Be.inp -12.028666750855 OK ( 0.03 sec) Bi.inp -21538.492056252624 OK ( 0.42 sec) B.inp -24.642996122822 OK ( 0.19 sec) Bk.inp -29092.102935137151 OK ( 0.16 sec) Br.inp -2573.230344502085 OK ( 0.03 sec) Ca.inp -36.624348718726 OK ( 0.04 sec) Cd.inp -4755.162250522531 OK ( 0.02 sec) Ce.inp -7580.953295739566 OK ( 0.10 sec) Cf.inp -32945.088998310443 OK ( 0.08 sec) C.inp -37.800453482379 OK ( 0.17 sec) Cl.inp -12.014421996940 OK ( 0.04 sec) Cm.inp -32145.587504854931 OK ( 0.07 sec) Co.inp -1380.064008932948 OK ( 0.15 sec) Cr.inp -1048.280115347605 OK ( 0.18 sec) Cs.inp -7783.852858866981 OK ( 0.29 sec) Cu.inp -1660.947580362266 OK ( 0.29 sec) Dy.inp -12424.359254432273 OK ( 0.22 sec) Er.inp -13365.376348109587 OK ( 0.17 sec) Es.inp -28975.418149042995 OK ( 0.02 sec) Eu.inp -11038.900942216122 OK ( 0.21 sec) Fe.inp -1269.185907354048 OK ( 0.03 sec) F.inp -24.155930244393 OK ( 0.03 sec) Fm.inp -31274.345815344739 OK ( 0.16 sec) Fr.inp -24256.533496930468 OK ( 0.21 sec) Ga.inp -141.305136524845 OK ( 0.05 sec) Gd.inp -10382.687670791545 OK ( 0.11 sec) Ge.inp -2076.605271023546 OK ( 0.30 sec) He.inp -2.855160426154 OK ( 0.02 sec) Hf.inp -14315.157855084746 OK ( 0.14 sec) Hg.inp -18489.969415112198 OK ( 0.39 sec) H.inp -0.457648648451 OK ( 0.02 sec) Ho.inp -12061.463640656384 OK ( 0.19 sec) I.inp -6277.337937891362 OK ( 0.01 sec) In.inp -5742.002592064522 OK ( 0.22 sec) Ir.inp -16809.392853649293 OK ( 0.27 sec) K.inp -599.894767798057 OK ( 0.02 sec) Kr.inp -1202.238539503369 OK ( 0.05 sec) La.inp -8907.178393447872 OK ( 0.06 sec) Li.inp -7.448964316275 OK ( 0.01 sec) Lr.inp -33560.761446558623 OK ( 0.10 sec) Lu.inp -13847.754838319968 OK ( 0.07 sec) Md.inp -32034.920390459105 OK ( 0.10 sec) Mg.inp -199.838235999809 OK ( 0.02 sec) Mn.inp -1148.426745992360 OK ( 0.14 sec) Mo.inp -7.280764062212 OK ( 0.04 sec) Na.inp -162.164361900050 OK ( 0.36 sec) Nb.inp -3788.706944734591 OK ( 0.10 sec) Nd.inp -9285.360557295469 OK ( 0.28 sec) Ne.inp -128.741292431383 OK ( 0.28 sec) Ni.inp -1507.584369129008 OK ( 0.24 sec) N.inp -54.324392743876 OK ( 0.06 sec) No.inp -32781.062987846955 OK ( 0.07 sec) Np.inp -26324.227023421830 OK ( 0.07 sec) O.inp -74.916452218172 OK ( 0.05 sec) Os.inp -16293.593739778895 OK ( 0.14 sec) Pa.inp -25009.637645804240 OK ( 0.14 sec) Pb.inp -19523.620036653545 OK ( 0.30 sec) Pd.inp -4937.941493761920 OK ( 0.29 sec) P.inp -341.025422074612 OK ( 0.46 sec) Pm.inp -9651.249736044896 OK ( 0.19 sec) Po.inp -20670.502303047517 OK ( 0.16 sec) Pr.inp -8895.969300207917 OK ( 0.18 sec) Pt.inp -16995.855824396451 OK ( 0.17 sec) Pu.inp -27028.459891878854 OK ( 0.32 sec) Ra.inp -14723.104398983734 OK ( 0.07 sec) Rb.inp -2936.319637163682 OK ( 0.26 sec) Re.inp -15779.783125021460 OK ( 0.07 sec) Rh.inp -4682.991529519676 OK ( 0.04 sec) Rn.inp -21819.776384259403 OK ( 0.29 sec) Ru.inp -4438.882360361486 OK ( 0.15 sec) Sb.inp -6310.230407621432 OK ( 0.12 sec) Sc.inp -758.665287388329 OK ( 0.10 sec) Se.inp -2401.120959563854 OK ( 0.21 sec) Si.inp -289.360567005379 OK ( 0.17 sec) S.inp -398.093297681921 OK ( 0.17 sec) Sm.inp -10038.122558654837 OK ( 0.29 sec) Sn.inp -6019.814831869656 OK ( 0.16 sec) Sr.inp -3129.388218546503 OK ( 0.12 sec) Ta.inp -14795.474901677388 OK ( 0.17 sec) Tb.inp -11229.649115708389 OK ( 0.10 sec) Tc.inp -4206.714144398894 OK ( 0.07 sec) Te.inp -6614.277191170430 OK ( 0.24 sec) Th.inp -24362.665311389996 OK ( 0.30 sec) Ti.inp -849.069869775765 OK ( 0.19 sec) Tl.inp -18964.980392422694 OK ( 0.10 sec) Tm.inp -12943.673231341245 OK ( 0.31 sec) U.inp -25598.130377186124 OK ( 0.39 sec) V.inp -941.660675122609 OK ( 0.04 sec) W.inp -15283.018032218451 OK ( 0.18 sec) Xe.inp -5307.534782330821 OK ( 0.09 sec) Yb.inp -13395.794054369151 OK ( 0.10 sec) Y.inp -3333.557345854188 OK ( 0.08 sec) Zn.inp -1699.535304184784 OK ( 0.03 sec) Zr.inp -3536.662607697580 OK ( 0.13 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/ATOM/regtest-1 (73 of 235) done in 43.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-almo-2 (78 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 9.02 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 9.19 sec) c2h2-gpw-off.inp -12.47387109222238 OK ( 9.90 sec) c2h2-gpw-off.inp 0.261219 OK ( 8.72 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 9.96 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 9.87 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 9.23 sec) c2h2-gpw-restore.inp 0.261219 OK ( 9.92 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-lvlshift (69 of 235) done in 79.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nonortho (79 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 4.98 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824596 OK ( 4.06 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540839 OK ( 3.64 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824595 OK ( 3.66 sec) MD-1.inp -8.09070010079871 OK ( 13.54 sec) MD-2_OT.inp -8.08815690665701 OK ( 14.15 sec) MD-2_no_OT.inp -8.08817594704164 OK ( 14.01 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-admm-4 (72 of 235) done in 61.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gapw-4 (80 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653748 OK ( 12.25 sec) almo-md-full-x-then-scf.inp -136.986095053499270 OK ( 18.08 sec) almo-md-no-aspc.inp -136.473484271103132 OK ( 6.58 sec) xalmo-scf-md.inp -136.705599282831827 OK ( 12.43 sec) almo-md.inp -136.622582483465919 OK ( 7.13 sec) almo-md-wannier.inp -136.473478972490227 OK ( 4.79 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-almo-md (75 of 235) done in 65.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/SE/regtest (81 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 16.88 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 15.05 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739783 OK ( 2.07 sec) Ar_spatial_dep_dielec.inp -33.08869360710989 OK ( 10.59 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132567 OK ( 33.82 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ps-implicit-1-3 (71 of 235) done in 81.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-7-2 (82 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 0.92 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 0.93 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.09 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.09 sec) water_massive.inp -0.643671130135E+01 OK ( 0.57 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.02 sec) acn-3.inp - OK ( 0.50 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.12 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.11 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.11 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.11 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.46 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.25 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.56 sec) test_pair.inp -0.138093943980071 OK ( 0.03 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 0.65 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 0.97 sec) water_3_dist_inter2.inp -0.150416431077E-03 OK ( 0.93 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 0.98 sec) H2O-constr_1_ext.inp -0.215250233164E-04 OK ( 0.12 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.12 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.27 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.27 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.11 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 0.98 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.06 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.26 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.06 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.03 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.02 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 0.89 sec) interface.inp -0.582242994901E+00 OK ( 0.07 sec) interface-2.inp - OK ( 0.05 sec) mfi_geo.inp 0.1229559807 OK ( 0.51 sec) mfi_geo2.inp 0.0119785072 OK ( 0.87 sec) mfi_geo3.inp 0.0000039863 OK ( 1.18 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.57 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.57 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.58 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.57 sec) argon_opt_cell.inp -0.1961398110 OK ( 39.30 sec) argon_opt_cell_ks.inp -0.1951729429 OK ( 30.06 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.74 sec) Si_tersoff.inp -4.9278652447 OK ( 3.43 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 0.39 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 0.40 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.10 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.10 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.10 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-12 (68 of 235) done in 113.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nmr-uks-1 (83 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911984 OK ( 1.23 sec) H2_pao_exp.inp -1.160920889690757 OK ( 11.21 sec) H2_pao_fock.inp -1.160920879042644 OK ( 9.33 sec) H2_pao_rotinv.inp -1.160920882471063 OK ( 3.71 sec) H2_pao_gth.inp -1.160920853945040 OK ( 5.95 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.63 sec) H2_pao_exp_checkgrad.inp - OK ( 1.51 sec) H2_pao_fock_checkgrad.inp - OK ( 2.65 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.74 sec) H2_pao_gth_checkgrad.inp - OK ( 5.06 sec) H2_pao_fock_checkforces.inp - OK ( 3.90 sec) H2_pao_rotinv_checkforces.inp - OK ( 4.51 sec) H2O_hybrid_ML.inp -17.187378917417352 OK ( 1.73 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-pao-1 (76 of 235) done in 62.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hfx-periodic (84 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557669712729 OK ( 15.75 sec) RI_MP2_H2O_MME.inp -17.054236987683787 OK ( 3.23 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834596 OK ( 8.49 sec) RI_MP2_CH3.inp -7.284101370683141 OK ( 5.67 sec) opt_basis_O_ext_init.inp -0.09704622623186 OK ( 8.71 sec) opt_basis_O_auto_gen.inp -0.09700205566518 OK ( 10.41 sec) opt_basis_O_num_func.inp -0.09706565657297 OK ( 8.61 sec) RI_MP2_CH3_auto.inp -7.284024028956108 OK ( 6.49 sec) RI_MP2_H2O_svd.inp -17.049450983959122 OK ( 4.65 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ri-mp2 (77 of 235) done in 75.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hybrid-4 (85 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.11 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420359 OK ( 0.11 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.26 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310768 OK ( 0.26 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672401 OK ( 0.28 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742065 OK ( 0.28 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333356 OK ( 0.33 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839765 OK ( 0.33 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699309 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934863 OK ( 0.36 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535921 OK ( 0.24 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410318 OK ( 0.25 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843884 OK ( 0.28 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997807 OK ( 0.27 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055735 OK ( 0.29 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735452 OK ( 0.30 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106204 OK ( 0.35 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.34 sec) UO2-switch2binary_restart-1.inp -77.426302152735005 OK ( 0.31 sec) UO2-switch2binary_restart-2.inp -77.379440574248093 OK ( 0.31 sec) UO2-switch2binary_restart-3.inp -77.372160495540044 OK ( 0.31 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763692 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559372 OK ( 0.37 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520738 OK ( 0.73 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293589 OK ( 0.83 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616927 OK ( 1.14 sec) UO2-2x2x2-genpot_units.inp -77.461096432231287 OK ( 0.76 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232652 OK ( 0.25 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309713 OK ( 0.59 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722330 OK ( 0.35 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219511 OK ( 0.72 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455246 OK ( 0.23 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101376 OK ( 0.63 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618056 OK ( 0.35 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460178 OK ( 0.70 sec) UO2-2x2x2-cascade-1.inp -77.223324647984938 OK ( 2.13 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455246 OK ( 0.22 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115093 OK ( 0.30 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089752 OK ( 0.23 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549266 OK ( 0.24 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972966 OK ( 0.24 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232624 OK ( 0.26 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377283 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543701 OK ( 0.27 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549266 OK ( 0.22 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915209 OK ( 0.29 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499231 OK ( 0.28 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070481 OK ( 1.20 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774066800 OK ( 0.16 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070864 OK ( 0.17 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845327 OK ( 8.34 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827853001 OK ( 0.16 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855189 OK ( 0.18 sec) UO2-4x4x4-fixd.inp -619.588154772233111 OK ( 0.48 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 0.88 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 0.98 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.44 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.68 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-7-2 (82 of 235) done in 51.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gapw (86 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nonortho graphite.inp -0.192814784508E+02 OK ( 1.01 sec) graphite2.inp -0.192700098890E+02 OK ( 1.08 sec) graphite3.inp -0.192814784522E+02 OK ( 0.96 sec) graphite-stm.inp - OK ( 8.72 sec) graphite-lumo.inp -15.517030 OK ( 2.19 sec) graph_b111.inp 2.15955388E+01 OK ( 14.38 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 47.01 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nonortho (79 of 235) done in 79.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nmr-6 (87 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gapw-4 CO.inp -111.98853660284702 OK ( 0.76 sec) CO_xastpxfh.inp -92.34078808086252 OK ( 2.26 sec) CO_xastpxfh_locall.inp -92.76703520816110 OK ( 2.93 sec) CO_xastpxfh_150Ry.inp -92.84739365620332 OK ( 3.91 sec) CO_xastpxfh_pdos.inp -92.34078808086252 OK ( 2.83 sec) H2O_gpw.inp -17.10774257571070 OK ( 3.02 sec) Ne-BP.inp -128.04346037104079 OK ( 2.53 sec) H2O_gpw_full_gapw.inp -17.10774257571051 OK ( 3.14 sec) H2O_Onopaw.inp -17.10774257571079 OK ( 3.10 sec) H2O_allnopaw.inp -16.14000416608216 OK ( 13.92 sec) H2O_Hnopaw_pp.inp -14.67461511722249 OK ( 0.41 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.24 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.32 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.30 sec) H2O_Onopaw_gop.inp -17.10699808931054 OK ( 3.12 sec) Fe.inp -1169.32261586004938 OK ( 0.64 sec) H2O_constant_extpot_GAPW.inp -17.15693243216030 OK ( 3.86 sec) H2O_uniform_efield_GAPW.inp -17.15696477358592 OK ( 4.76 sec) O2_xas_beta_spin.inp -20.79715367779685 OK ( 6.76 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gapw-4 (80 of 235) done in 68.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ot-1 (88 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.40 sec) mol.inp -0.713831957463E+02 OK ( 13.21 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.17 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.17 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.05 sec) water_3_fdbg.inp -348.94150458005100 OK ( 0.85 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 0.90 sec) water_3_full.inp -12.8190719912 OK ( 0.55 sec) water_3_full_num.inp -12.8190719693 OK ( 0.60 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.28 sec) water_3_walls.inp -0.127764135533E+02 OK ( 2.62 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 2.60 sec) zwitt.inp -0.336338875788E+02 OK ( 2.73 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 5.82 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 5.38 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 5.07 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 7.13 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/SE/regtest (81 of 235) done in 57.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest-2-2 (89 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992146 OK ( 3.80 sec) almo-no-deloc.inp -137.557304848837788 OK ( 3.48 sec) s-almo-no-deloc.inp -376.101195076451120 OK ( 6.55 sec) FH-chain.inp -98.108319996672208 OK ( 5.33 sec) ion-pair.inp -115.006279649269914 OK ( 44.58 sec) LiF.inp -127.539319485654403 OK ( 11.22 sec) zero-electron-frag.inp -98.728605260047360 OK ( 7.77 sec) matrix-iterate.inp -127.379124535900772 OK ( 14.78 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-almo-2 (78 of 235) done in 101.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gapw-1 (90 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501117 OK ( 2.05 sec) H2O-trunc-auto.inp -75.99943504501115 OK ( 2.07 sec) H2O-coul-0.inp -76.02314790926960 OK ( 1.61 sec) H2O-trunc-auto-md.inp -0.752385976549E+02 OK ( 3.74 sec) CH3-trunc-auto.inp -39.13005530521968 OK ( 3.01 sec) CH3-trunc-1.inp -39.36116309702298 OK ( 3.44 sec) CH3-trunc-auto-md.inp -0.387264301972E+02 OK ( 7.09 sec) CH3-coul-0.inp -39.39910229688969 OK ( 3.41 sec) h2o-respa.inp -76.02310918726151 OK ( 18.27 sec) h2o-respa_restart.inp -76.02267217093856 OK ( 11.97 sec) H2O-id-auto.inp -88.00800458674917 OK ( 1.73 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hfx-periodic (84 of 235) done in 63.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ps-implicit-1-1 (91 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681317E+03 OK ( 6.56 sec) O2-UKS-NMR-2.inp 0.681793E+03 OK ( 7.34 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 6.80 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.87 sec) O2-UKS-NMR-5.inp 0.681851E+03 OK ( 6.68 sec) O2-UKS-NMR-6.inp 0.681804E+03 OK ( 6.83 sec) O2-UKS-NMR-7.inp 0.681231E+03 OK ( 6.66 sec) O2-UKS-NMR-8.inp 0.681804E+03 OK ( 7.28 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 6.77 sec) O2-UKS-NMR-10.inp 0.681071E+03 OK ( 6.76 sec) O2-UKS-NMR-11.inp 0.681851E+03 OK ( 7.46 sec) O2-UKS-NMR-12.inp 0.681010E+03 OK ( 6.75 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nmr-uks-1 (83 of 235) done in 84.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-pao-4 (92 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.80 sec) CH4-PBE0_TC.inp -7.94392207396067 OK ( 4.46 sec) CH3-PBE0_TC.inp -7.34351803812912 OK ( 5.59 sec) CH3-PBE0_TC_LRC.inp -7.35848767040133 OK ( 9.95 sec) CH4-PBE0_TC_LRC.inp -7.96099821194759 OK ( 6.73 sec) farming-1.inp - OK ( 8.89 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853264 OK ( 1.18 sec) Ne-periodic-shortrange.inp -772.98184640121030 OK ( 9.71 sec) wB97X-V.inp -1.11098988553660 OK ( 3.58 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hybrid-4 (85 of 235) done in 55.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-kind (93 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246446 OK ( 2.42 sec) ZrF2-PM6.inp -986.05934590956281 OK ( 0.47 sec) Hg_cat.inp -17.60873200000000 OK ( 0.07 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.03 sec) Fe2.inp -841.18110698087821 OK ( 0.10 sec) FeC.inp -545.05816363206475 OK ( 0.11 sec) FeH_1cat.inp -427.83088810217515 OK ( 0.12 sec) FeH_7cat.inp -144.32569270051397 OK ( 0.09 sec) FeH_8cat.inp -46.77363824958217 OK ( 0.10 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348173 OK ( 2.20 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488246446 OK ( 2.45 sec) CH3Cl2.inp -675.24590158166961 OK ( 0.84 sec) c2h5cl.inp -567.95662868872739 OK ( 9.94 sec) sio2.inp -655.26147156431944 OK ( 2.93 sec) stp1.inp -1789.84713338782421 OK ( 0.14 sec) stp2.inp -1866.80999960500253 OK ( 0.23 sec) stp3.inp -1830.57737362865646 OK ( 0.22 sec) stp4.inp -1855.59205973407529 OK ( 0.17 sec) stp6.inp -1789.84713338782421 OK ( 0.15 sec) scan_zn_1w_cp2k.inp -282.31129947389331 OK ( 1.78 sec) zn_1w_debug.inp -329.29454943706355 OK ( 8.54 sec) H2O-32.inp -10178.11028409481332 OK ( 5.64 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.20 sec) 2h2o_disp1.inp -649.05174548613707 OK ( 0.12 sec) 2h2o_disp2.inp -649.05174548613707 OK ( 0.11 sec) 2h2o_disp3.inp -649.14047694571320 OK ( 0.27 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest-2-2 (89 of 235) done in 49.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-polar (94 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 1.79 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.11 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 1.76 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 1.68 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.71 sec) no-gapw-1.inp 0.243661E+04 OK ( 4.11 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.93 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.37 sec) no-gapw-4.inp 0.380131E+03 OK ( 3.45 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.45 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 1.87 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 1.87 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 4.03 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 4.11 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 1.92 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.86 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.44 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 0.91 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.06 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.41 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.90 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.90 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nmr-6 (87 of 235) done in 54.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-5 (95 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414224 OK ( 0.73 sec) H2O-gapw-all.inp -75.88129901176887 OK ( 0.79 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.33 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.34 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.33 sec) H2O-gapwxc-gth.inp -17.16421780562202 OK ( 1.57 sec) H2S-gapw.inp -11.26886317833788 OK ( 0.67 sec) HF_gapw_all_LB.inp -98.78814781394262 OK ( 0.82 sec) OF_gapw_all_lsd_LB.inp -174.10093735008689 OK ( 1.94 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.53 sec) He2-all.inp -5.00398521082516 OK ( 0.68 sec) He2-all-md.inp -5.02915069972342 OK ( 3.80 sec) H2O-gapw-gth-pvh.inp -17.16034506414225 OK ( 0.71 sec) H2O-gapw-all_noortho.inp -75.88145710711666 OK ( 1.29 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.47 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.50 sec) Be_GAPW.inp -14.78558413889519 OK ( 0.48 sec) Na_atom.inp -154.80563563671524 OK ( 4.98 sec) h2o_dist.inp -17.10541211310302 OK ( 1.69 sec) H2S-gapw-gop.inp -11.25667348915581 OK ( 1.96 sec) H2S-gapw-ot.inp -11.03318649903027 OK ( 0.69 sec) H2S-gapw-gop-ot.inp -11.25777225793764 OK ( 1.92 sec) xrd.inp - OK ( 1.29 sec) HF_gapw_TPSS.inp -100.48458714812932 OK ( 21.52 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gapw (86 of 235) done in 58.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nmr-1 (96 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ot-1 H2O.inp -17.13993164015304 OK ( 1.02 sec) H2O-print.inp -17.13993164015302 OK ( 2.56 sec) H2O-OT-1.inp -17.13993288492857 OK ( 1.53 sec) H2O-OT-2.inp -17.13993271168259 OK ( 1.12 sec) H2O-OT-3.inp -17.14010565282612 OK ( 3.86 sec) H2O-OT-4.inp -17.13983663781183 OK ( 0.72 sec) H2O-OT-5.inp -17.14028119979585 OK ( 0.40 sec) H2O-OT-6.inp -17.14023441029538 OK ( 1.97 sec) H2-1.inp -0.81434928939886 OK ( 1.73 sec) H2-2.inp -0.80551808334119 OK ( 1.22 sec) H2-3.inp -0.81893458480537 OK ( 1.85 sec) Ar-14.inp -20.95260103651541 OK ( 0.29 sec) Ar-15.inp -20.94915328744440 OK ( 0.39 sec) Ar-16.inp -20.95260103651541 OK ( 0.26 sec) Ar-17.inp -20.94915310647808 OK ( 0.31 sec) Ar-18.inp -20.95260103651541 OK ( 0.28 sec) Ar-19.inp -20.94915329488925 OK ( 0.39 sec) Ar-20.inp -20.95260103651542 OK ( 0.29 sec) Ar-21.inp -20.94915329581157 OK ( 0.31 sec) H2O-7.inp -16.61131961071498 OK ( 0.36 sec) H2O-8.inp -16.81098264028681 OK ( 1.26 sec) H2O-9.inp -16.81101028499616 OK ( 0.76 sec) H2O-10.inp -16.81101154767015 OK ( 0.87 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 2.08 sec) H2O-OT-ASPC-2.inp -17.13994191007623 OK ( 1.43 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 2.24 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 2.33 sec) H2O-OT-ASPC-5.inp -17.13993068757216 OK ( 1.13 sec) H2O-OT-ASPC-6.inp -17.13941008471566 OK ( 0.99 sec) H2O-bs_input.inp -17.13993294311398 OK ( 1.08 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 2.48 sec) H2O-broyden-2.inp -17.16049547859619 OK ( 2.09 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 2.03 sec) H2O-magnetic.inp 0.00000000 OK ( 0.91 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ot-1 (88 of 235) done in 54.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ot-2 (97 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005038 OK ( 6.87 sec) H2_dist_0.9_pao.inp -1.153696829898638 OK ( 6.19 sec) H2_dist_1.2_pao.inp -1.105593015894115 OK ( 5.09 sec) H2_dist_0.9_GP.inp -1.153605590903261 OK ( 0.70 sec) H2_dist_0.9_NN.inp -1.153602373733408 OK ( 2.83 sec) H2_dist_0.9_LAZY.inp -1.153510619360587 OK ( 0.77 sec) H2_GP_pot_checkforces.inp - OK ( 4.83 sec) H2_GP_overlap_checkforces.inp - OK ( 4.66 sec) H2_GP_r12_checkforces.inp - OK ( 4.99 sec) H2_LAZY_checkforces.inp - OK ( 4.78 sec) H2_NN_r12_checkforces.inp - OK ( 6.83 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-pao-4 (92 of 235) done in 52.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-almo-1 (98 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-kind ch2o_1.inp -22.56644338703053 OK ( 0.62 sec) ch2o_2.inp -22.56644338703053 OK ( 0.63 sec) ch2o_3.inp -59.93603129436823 OK ( 0.65 sec) ch2o_4.inp -59.93603129436827 OK ( 0.59 sec) ch2o_5.inp -22.56644338703053 OK ( 0.60 sec) ch2o_6.inp -59.93603129436826 OK ( 0.64 sec) ch2o_7.inp -22.56644338703053 OK ( 0.60 sec) ch2o_8.inp -22.56644338703053 OK ( 0.60 sec) ch2o_9.inp -22.56644338703053 OK ( 0.60 sec) H2_upf.inp -1.13501866192828 OK ( 7.95 sec) H2O_upf.inp -17.11483758936523 OK ( 12.69 sec) CH2O_upf.inp -22.74204968003379 OK ( 16.72 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-kind (93 of 235) done in 47.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-1-4 (99 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.50 sec) h2o_LRraman_loc.inp 0.00915 OK ( 10.99 sec) h2o_LRraman_noort.inp 0.02330 OK ( 2.30 sec) H2O_md_polar.inp 0.63549 OK ( 23.49 sec) xTB_LRraman.inp 0.00624 OK ( 0.16 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.15 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 5.91 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-polar (94 of 235) done in 47.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest-3-4 (100 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466724826129 OK ( 8.41 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 8.32 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 17.48 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 17.62 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467316 OK ( 2.08 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 2.02 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 5.86 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ps-implicit-1-1 (91 of 235) done in 65.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mp2-3 (101 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 12.75 sec) JAC_us.inp -0.123302841454E+03 OK ( 12.97 sec) JAC_gen.inp -0.125331681881E+03 OK ( 13.81 sec) arginine.inp 0.109450724370E+00 OK ( 0.22 sec) arginine0.inp 0.115267385339E+00 OK ( 0.19 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.17 sec) water_reord.inp 0.183700943310E-02 OK ( 0.99 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.26 sec) liquid.inp -0.857747949868E+02 OK ( 1.18 sec) wat125.inp -0.201482786158E+01 OK ( 0.43 sec) wat125_Tanneal.inp 125.767 OK ( 0.40 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.41 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.53 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.07 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.07 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.24 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.93 sec) acn-2.inp - OK ( 0.53 sec) H2OFe-5_75-2.inp - OK ( 0.40 sec) I3.inp 0.130398739829E+02 OK ( 0.14 sec) water_tip4p.inp -0.111390529409E-01 OK ( 0.83 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-5 (95 of 235) done in 54.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sccs-2 (102 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gapw-1 CO.inp -110.24233125204861 OK ( 0.37 sec) CO_xastphh.inp -100.25171072119464 OK ( 0.76 sec) CO_xastphh_r.inp -90.51322995242356 OK ( 1.52 sec) CO_xastpfh.inp -79.09997117400216 OK ( 2.16 sec) CH3SH_xastpfh_overlap.inp -430.51912534155156 OK ( 16.70 sec) CH3SH_xastpfh_list.inp -430.51907934798277 OK ( 4.92 sec) c8_pmix_gapw_all.inp -302.63376739633384 OK ( 10.66 sec) c8_pmix_gapw_all_xashh.inp -297.77088288763332 OK ( 8.41 sec) c8_broy_gapw_all.inp -303.76231051467312 OK ( 2.16 sec) c8_broy_gapw_all_xashh.inp -296.95066303780715 OK ( 21.07 sec) CO_xastpfh_gsot.inp -79.09997113686532 OK ( 3.06 sec) CO_xastpflex.inp -104.77564814885753 OK ( 9.20 sec) CO_xastpflex_c0.3l0.7.inp -96.35046360656973 OK ( 1.27 sec) CO_xastpflex_c0.3.inp -96.24333752602625 OK ( 1.25 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gapw-1 (90 of 235) done in 89.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dm-ls-scf-3 (103 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.92 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.33 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.74 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.83 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.43 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.01 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.76 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.78 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.01 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.53 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.86 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.94 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.91 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.57 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 10.42 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nmr-1 (96 of 235) done in 55.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hole-funct (104 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173586 OK ( 0.36 sec) N3-2.inp -29.65932125330472 OK ( 1.49 sec) N3-3.inp -29.49104040651651 OK ( 1.85 sec) N3-4.inp -29.21393266861694 OK ( 1.82 sec) N3-5.inp -29.50636857433270 OK ( 4.14 sec) N3-6.inp -29.47155900757034 OK ( 1.83 sec) N3-7.inp -29.34245996485608 OK ( 2.89 sec) N3-8.inp -27.49588880556854 OK ( 1.88 sec) N3-9.inp -29.51855268731458 OK ( 1.69 sec) N3-10.inp -29.76885496572817 OK ( 1.32 sec) H2O-sic-ad-1.inp -16.09479367270068 OK ( 0.52 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 0.69 sec) H-1.inp -0.48747822927140 OK ( 0.26 sec) H-2.inp -0.48747588716604 OK ( 0.24 sec) H2O-1.inp -15.42239209734336 OK ( 0.23 sec) H2O.inp -17.16150637178271 OK ( 1.23 sec) H2O-dist-1.inp -34.28553811387584 OK ( 0.58 sec) H2O-dist-2.inp -34.28553811387584 OK ( 0.58 sec) H2O-dist-3.inp -34.28553811387584 OK ( 0.63 sec) H2O-dist-4.inp -34.28553811387584 OK ( 0.65 sec) H2O-dist-8.inp -33.47012389900128 OK ( 0.23 sec) H2_trip.inp -0.71619563505472 OK ( 0.63 sec) C-sic-1.inp -5.25260234791278 OK ( 1.48 sec) C-sic-2.inp -5.28420620593517 OK ( 0.93 sec) C_ot.inp -5.33746454516253 OK ( 0.50 sec) C_fermi.inp -5.34109284627946 OK ( 0.39 sec) Al_fermi.inp -8.17296838750618 OK ( 2.13 sec) H2O-plan-2.inp - OK ( 1.73 sec) H2O-plan-3.inp - OK ( 10.47 sec) H2O-broy.inp -15.92280592861545 OK ( 0.48 sec) H2O-dist-17.inp -33.47012389900127 OK ( 0.24 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ot-2 (97 of 235) done in 54.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/MC/regtest (105 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878420 OK ( 7.04 sec) CH3_GPW.inp -7.299545357465927 OK ( 14.84 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mp2-3 (101 of 235) done in 24.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest-3-2 (106 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549435 OK ( 13.76 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sccs-2 (102 of 235) done in 15.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-bs (107 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336559 OK ( 3.23 sec) almo-guess.inp -137.653042893416227 OK ( 7.39 sec) almo-scf.inp -137.652214083887685 OK ( 8.54 sec) almo-d.inp -85.963944793660389 OK ( 15.89 sec) almo-fullx.inp -137.653899517584364 OK ( 3.88 sec) almo-fullx-then-scf.inp -137.653043387705907 OK ( 5.82 sec) almo-then-wannier.inp -137.653091046048388 OK ( 4.34 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-almo-1 (98 of 235) done in 53.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dft-filtermat (108 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.04 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 3.84 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 2.19 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.14 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.13 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345734 OK ( 2.11 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.82 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 3.51 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 3.44 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.53 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.28 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 1.66 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.26 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.15 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.21 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.23 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.55 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.38 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 0.86 sec) water_charge_array.inp -0.396436748361E-03 OK ( 0.83 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.60 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.59 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.47 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.62 sec) argon_atprop.inp -0.211229963864E+00 OK ( 0.71 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.52 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 5.47 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.75 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-1-4 (99 of 235) done in 55.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nmr-4 (109 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931219 OK ( 4.58 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832468 OK ( 5.15 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 1.00 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 1.10 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.32 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730151 OK ( 1.82 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 0.98 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835103 OK ( 6.03 sec) CH_GV09_1.0.inp -4.43307760722632 OK ( 9.94 sec) H2O_GV09_1.0.inp -13.36025091212358 OK ( 11.46 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hole-funct (104 of 235) done in 46.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-7 (110 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.32 sec) H2O-32-dftb-ls-8.inp -65.156509052448357 OK ( 0.34 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112380 OK ( 0.30 sec) H2_curvy-1.inp -27.808687287777040 OK ( 1.82 sec) H2_curvy-2.inp -27.808687287777040 OK ( 5.13 sec) H2_curvy-3.inp -27.808687287777026 OK ( 1.73 sec) H2O-chebyshev-01.inp -32.574187281046839 OK ( 1.11 sec) H2O-ewindow-01.inp -17.178459065016838 OK ( 7.18 sec) H2O-dft-ecube.inp -51.496123150108986 OK ( 4.84 sec) H2O-dipole.inp 0.48621123 OK ( 3.98 sec) H2O-restart-write.inp -51.496123150108971 OK ( 3.57 sec) H2O-restart-read.inp -51.496123419141639 OK ( 1.58 sec) H2O-restart-read-curvy.inp -51.496124074418297 OK ( 2.23 sec) H2O-curvy-prop.inp -17.163926787927878 OK ( 4.45 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.34 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.31 sec) ch4_DIIS-TRS4.inp -7.995026750654128 OK ( 0.65 sec) cho_DIIS-TRS4.inp -22.137028020221511 OK ( 1.02 sec) C_TRS4.inp -5.308573693530811 OK ( 2.35 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dm-ls-scf-3 (103 of 235) done in 49.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-pol (111 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668735744 OK ( 6.13 sec) Al2O3.inp -202.455703790512416 OK ( 4.59 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 2.83 sec) Co_complex.inp -134.129933981394061 OK ( 1.69 sec) N3_rp_md.inp -270.165560049587725 OK ( 17.70 sec) N3_dp_md.inp -270.165693708852586 OK ( 17.86 sec) N3_rp_dp_md.inp -270.165612978408546 OK ( 17.64 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest-3-4 (100 of 235) done in 71.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-6 (112 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833314369 OK ( 8.55 sec) cu2cl6_m3_std.inp -169.43148292175101 OK ( 8.82 sec) cu2cl6_m1_clp6cud9.inp -183.98920658853109 OK ( 8.96 sec) cu2cl6_m3_clp6cud9.inp -183.76051966168251 OK ( 9.23 sec) o2.inp -31.67129696553448 OK ( 10.13 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-bs (107 of 235) done in 48.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ps-implicit-1-2 (113 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.98 sec) MC_QS_restart.inp -51.34909000 OK ( 2.42 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.33 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.22 sec) GEMC_swap_box1.inp 0.55872200 OK ( 2.08 sec) canonical.inp 0.55333815 OK ( 0.12 sec) canonical_bias.inp 0.38566238 OK ( 0.36 sec) virial.inp -.723498E+03 OK ( 0.38 sec) hmc.inp -2.49775342 OK ( 16.08 sec) MC_QS_cluster.inp -123.50714373337351 OK ( 35.76 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/MC/regtest (105 of 235) done in 65.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest-2-1 (114 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.01 sec) O2.inp -23.350344185743456 OK ( 2.34 sec) H2O-3.inp -23.374149178307931 OK ( 7.04 sec) N3-rp_colvar.inp -270.215634431169406 OK ( 17.00 sec) Periclase.inp -44.998481897021293 OK ( 2.35 sec) Periclase_2.inp -42.823082239587620 OK ( 5.33 sec) H2O-MNDO-KDSOd.inp -351.37908064005438 OK ( 2.07 sec) LM-KSDO.inp -5270.28169316246294 OK ( 6.09 sec) LM-KSDO-D.inp -5270.37710158080608 OK ( 9.48 sec) SiO2.inp -2190.75485631805577 OK ( 8.73 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest-3-2 (106 of 235) done in 64.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dft-vdw-corr-2 (115 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641258558 OK ( 9.42 sec) Si_bulk8-2.inp -31.297821641305436 OK ( 9.35 sec) Si_bulk8-3.inp -31.297821641305870 OK ( 9.08 sec) Si_bulk8-4.inp -31.297821641248614 OK ( 9.30 sec) Si_bulk8-5.inp -31.297821641201409 OK ( 9.07 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dft-filtermat (108 of 235) done in 48.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sparsity (116 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396048 OK ( 3.61 sec) si8_broy_kry.inp -31.06534449826015 OK ( 5.58 sec) si8_broy_kry_r.inp -31.06537126804739 OK ( 11.68 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 3.26 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 3.54 sec) si8_broy_lsd.inp -31.14863007675813 OK ( 6.28 sec) md-01.inp -0.116386167908E+01 OK ( 5.13 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-7 (110 of 235) done in 42.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-admm-2 (117 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.94 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.53 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.10 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 5.84 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.75 sec) c2h2_list-1.inp 0.287924E+03 OK ( 3.23 sec) no_list-1.inp 0.111932E+04 OK ( 4.86 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.63 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 5.69 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.72 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.86 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 1.90 sec) o2-gapw-uks-restart-1.inp 0.754508E+03 OK ( 6.53 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nmr-4 (109 of 235) done in 49.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-double-hybrid-2 (118 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508739 OK ( 4.21 sec) H2O_DSD-BLYP.inp -76.311305833143194 OK ( 4.34 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-double-hybrid-2 (118 of 235) done in 10.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest (119 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.04 sec) c2h4.inp -311.78373390456761 OK ( 0.05 sec) ch2o.inp -475.58698781898647 OK ( 0.09 sec) ch4.inp -180.05471494670991 OK ( 0.04 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272017 OK ( 0.15 sec) h2o_lsd.inp -348.56201315083581 OK ( 0.23 sec) h2op.inp -325.35457974557710 OK ( 0.08 sec) hcn.inp -346.49686119222849 OK ( 0.05 sec) hf.inp -499.98506659307861 OK ( 0.16 sec) nh4.inp -256.98965446201584 OK ( 0.09 sec) st.inp -2068.33296097919583 OK ( 0.66 sec) ch4-ot.inp -180.05385433112914 OK ( 0.22 sec) h2o_lsd-ot.inp -348.56201309940184 OK ( 4.12 sec) O-ROKS.inp -316.09951999999998 OK ( 0.02 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.25 sec) NO2-ROKS.inp -746.41195758854019 OK ( 0.22 sec) hf_z.inp -499.28113628477763 OK ( 0.19 sec) h2o_meta.inp -0.127588615393E+02 OK ( 1.79 sec) H2O-PDDG.inp -327.87747718063758 OK ( 0.05 sec) b2h6_pm6.inp -191.26932146375449 OK ( 0.16 sec) ch2o_pm6.inp -440.23051289700749 OK ( 0.15 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.14 sec) md.inp -233.396761017508197 OK ( 3.66 sec) O2-ROKS-PM6.inp -580.14588779285612 OK ( 0.28 sec) hcl.inp -279.22122951626670 OK ( 2.07 sec) hcl_ot.inp -279.22471953343768 OK ( 7.63 sec) hcl_z.inp -279.21403016786434 OK ( 2.34 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest-2-1 (114 of 235) done in 34.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dm-ls-scf-1 (120 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 0.96 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 0.99 sec) JAC_distr.inp -0.123353543684E+03 OK ( 13.32 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.42 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.08 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.18 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.36 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 2.23 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.65 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.16 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.09 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.49 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.52 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.63 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 0.93 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 0.99 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 0.96 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 0.98 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.02 sec) cubane_15.inp 0.1143720633 OK ( 0.44 sec) cubane_0.inp 0.1143720633 OK ( 0.45 sec) cf_genpot_debug.inp - OK ( 0.16 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.56 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.12 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.40 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.07 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.07 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.06 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.38 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.39 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.37 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.37 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.37 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-6 (112 of 235) done in 44.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-admm-dm (121 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.09 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 20.41 sec) deca_cg.inp -0.710872118265616 OK ( 0.44 sec) deca_sc.inp -0.252779471272459 OK ( 0.86 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.04 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.10 sec) nacl_cg.inp -160.303854183949824 OK ( 2.32 sec) nacl_sc.inp -160.303854183861290 OK ( 5.04 sec) quartz_cg.inp 0.110910625643E+02 OK ( 12.50 sec) quartz_sc.inp 0.110910625668E+02 OK ( 10.41 sec) flibe.inp -0.117512040363E+01 OK ( 0.15 sec) fli_small1.inp 1.310083443876858 OK ( 0.02 sec) fli_small2.inp -0.280532103030175 OK ( 0.02 sec) fli_small3.inp -0.204261021617205 OK ( 0.02 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-pol (111 of 235) done in 57.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-md-extrap (122 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 8.10 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672461 OK ( 9.66 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209010 OK ( 11.87 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 2.20 sec) Ar_neumann.inp -21.07453252008566 OK ( 18.62 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ps-implicit-1-2 (113 of 235) done in 53.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-double-hybrid-3 (123 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587663 OK ( 1.10 sec) Ar-ref-2.inp -42.09263109461519 OK ( 1.62 sec) Ar-ref-3.inp -42.11488990470021 OK ( 8.45 sec) Ar-ref-4.inp -42.28547136845751 OK ( 10.78 sec) Ar-ref-5.inp -42.11488990470018 OK ( 3.34 sec) Ar-ref-6.inp -42.28547136845751 OK ( 4.02 sec) Ar-ref-7.inp -42.28547136845750 OK ( 3.93 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sparsity (116 of 235) done in 36.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ps-implicit-2-3 (124 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320608 OK ( 4.13 sec) CH3_B2PLYP_allelec.inp -39.834792818663502 OK ( 10.67 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-double-hybrid-3 (123 of 235) done in 16.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-2-2 (125 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289270 OK ( 6.64 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372850 OK ( 7.80 sec) CH3-BP-CAUCHY.inp -7.36936246289271 OK ( 7.32 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 8.28 sec) CH4-BP-MO_DIAG.inp -8.07859057522364 OK ( 4.61 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522363 OK ( 3.98 sec) CH4-BP-NONE.inp -8.07630758920055 OK ( 3.98 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-admm-2 (117 of 235) done in 46.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-epr-1 (126 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041149 OK ( 1.17 sec) H2-big-2.inp -27.808422055528286 OK ( 1.17 sec) H2-big-3.inp -27.808586398678841 OK ( 1.16 sec) H2-big-4.inp -27.808505168773827 OK ( 1.15 sec) H2-big-5.inp -18.233645147453608 OK ( 0.51 sec) H2-big-6.inp -18.233645147453608 OK ( 0.43 sec) H2-big-7.inp -27.808422055041142 OK ( 2.20 sec) H2-big-8.inp -27.808422055041159 OK ( 2.11 sec) H2-big-9.inp -27.808395635731483 OK ( 1.13 sec) H2-big-10.inp -27.861568768482904 OK ( 4.75 sec) H2-big-11.inp -27.861590276915944 OK ( 9.42 sec) H2-big-12.inp -27.808422055041159 OK ( 1.18 sec) H2O-32-se-ls-2.inp -91.844809918019436 OK ( 1.25 sec) H2-big-nimages.inp -27.808422055041159 OK ( 1.18 sec) H2O-32-dftb-ls-2.inp -32.574187281046839 OK ( 0.33 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537362 OK ( 1.20 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.32 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dm-ls-scf-1 (120 of 235) done in 37.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-4 (127 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.04 sec) c2h4.inp -311.78373390456761 OK ( 0.05 sec) ch2o.inp -475.58698781898693 OK ( 0.08 sec) ch4.inp -180.05471494670991 OK ( 0.05 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272000 OK ( 0.17 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.24 sec) h2op.inp -325.35457974557710 OK ( 0.07 sec) hcn.inp -346.49686119222849 OK ( 0.05 sec) hf.inp -499.98506659307861 OK ( 0.19 sec) nh4.inp -256.98965446201544 OK ( 0.09 sec) st.inp -2068.33296096193681 OK ( 0.79 sec) ch4-ot.inp -180.05385433112914 OK ( 0.28 sec) h2o_lsd-ot.inp -348.56201309940190 OK ( 4.71 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509818 OK ( 0.30 sec) NO2-ROKS.inp -746.41195754912121 OK ( 0.23 sec) c2h4_rm1.inp -306.76506723639011 OK ( 0.06 sec) h2op_2.inp -329.25843415588560 OK ( 0.60 sec) h2po4.inp -2630.34613336726079 OK ( 3.50 sec) geom.inp -5484.98115383714503 OK ( 5.39 sec) b2h6_pm6.inp -191.26932146375418 OK ( 0.18 sec) ch2o_pm6.inp -440.23051289700663 OK ( 0.15 sec) hcn_pm6.inp -314.52868313880901 OK ( 0.14 sec) H2O-MNDOD.inp -351.41062850631829 OK ( 0.27 sec) hcl.inp -277.98253318495546 OK ( 0.06 sec) brcl.inp -421.70439235613475 OK ( 0.07 sec) sih_x.inp -96.26092844300446 OK ( 0.05 sec) sih_y.inp -96.26092844300446 OK ( 0.06 sec) tio.inp -349.24954119989434 OK ( 0.06 sec) tio_noheader.inp -349.24954119989434 OK ( 0.06 sec) H2O-MNDO-si.inp -351.41062850810079 OK ( 0.04 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.04 sec) h2o_gks.inp -312.50238362395925 OK ( 0.04 sec) h2o_gks_p.inp -312.50255232278914 OK ( 0.99 sec) h2o_gks_e.inp -312.28506268669963 OK ( 1.29 sec) ice-ewald-mol.inp -2502.02061965270241 OK ( 0.70 sec) ice-ewald-nomol.inp -2502.02061965270241 OK ( 0.67 sec) ice-ewald-r_cut.inp -2502.01852258319241 OK ( 0.66 sec) dimer_atprop.inp -697.08211512090043 OK ( 0.88 sec) h2o_vib.inp 1922.908930 OK ( 3.24 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest (119 of 235) done in 39.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-3 (128 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288449 OK ( 1.36 sec) extrap-2.inp -34.29743973262725 OK ( 1.87 sec) extrap-3.inp -34.29743973259222 OK ( 1.73 sec) extrap-4.inp -23.96820372058752 OK ( 1.61 sec) extrap-5.inp -34.29743973259225 OK ( 1.51 sec) extrap-6.inp -34.29743996643140 OK ( 1.59 sec) extrap-7.inp -24.76644638274697 OK ( 1.64 sec) extrap-8.inp -34.29743818524956 OK ( 1.26 sec) extrap-9.inp -34.29743969070998 OK ( 1.80 sec) extrap-10.inp -34.29743973259222 OK ( 1.57 sec) extrap-1-far.inp -34.03789137521022 OK ( 1.53 sec) extrap-2-far.inp -34.03789135561563 OK ( 1.25 sec) extrap-3-far.inp -34.03789135566728 OK ( 1.27 sec) extrap-4-far.inp -34.03789135566567 OK ( 1.27 sec) extrap-5-far.inp -34.03789135566728 OK ( 1.26 sec) extrap-6-far.inp -34.03789123925030 OK ( 1.34 sec) extrap-7-far.inp -34.03789133026787 OK ( 1.51 sec) extrap-8-far.inp -34.03789135566645 OK ( 1.35 sec) extrap-9-far.inp -34.03789156693587 OK ( 1.71 sec) extrap-10-far.inp -34.03789135566728 OK ( 1.25 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-md-extrap (122 of 235) done in 36.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hybrid-3 (129 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.77 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.19 sec) dftd3_t6.inp -84.2986351038 OK ( 4.18 sec) dftd3_t7.inp -84.2986244998 OK ( 4.13 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.48 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.35 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.69 sec) dftd3_t11.inp -84.2986400085 OK ( 4.57 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.42 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.55 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.55 sec) argon-vdW-DF1.inp -85.01056741077610 OK ( 1.09 sec) argon-vdW-DF2.inp -85.17259771466479 OK ( 1.15 sec) argon-vdW-DF-cx.inp -84.51209337687463 OK ( 1.11 sec) argon-vdW-DF1-C09.inp -84.47124087399079 OK ( 1.17 sec) argon-vdW-DF-optB88.inp -84.80655410403901 OK ( 2.52 sec) argon-vdW-DF-optPBE.inp -84.80939078848489 OK ( 2.63 sec) argon-vdW-DF2-b86r.inp -84.59933848151860 OK ( 1.25 sec) argon-vdW-DF-cx0p.inp -42.28866253952496 OK ( 19.04 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dft-vdw-corr-2 (115 of 235) done in 69.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-excl-R (130 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524874 OK ( 7.55 sec) CH3-BP-NONE_DM.inp -7.36784986949224 OK ( 7.13 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150448 OK ( 8.02 sec) CH4-BP-NONE_DM.inp -8.07630758920074 OK ( 4.25 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364430 OK ( 5.08 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824594 OK ( 4.16 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 5.61 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-admm-dm (121 of 235) done in 45.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-3 (131 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 0.77 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.59 sec) nh3-meta-ref.inp - OK ( 0.23 sec) nh3-meta-ref2.inp - OK ( 0.08 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.56 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.47 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.47 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.50 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.48 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.55 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.99 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.06 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.14 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.14 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.14 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.14 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.06 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.14 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.15 sec) loop.inp -0.110975214201E+01 OK ( 0.34 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.11 sec) cyhex.inp 0.334467445119E-01 OK ( 0.14 sec) cycbut.inp 0.146699955633E+00 OK ( 0.14 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.07 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.07 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.07 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.07 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.07 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.10 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.07 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.75 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.12 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.25 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.12 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.11 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.11 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.49 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.55 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.14 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.12 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.60 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.73 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.67 sec) nh3-meta-walks_2r.inp 0.146633526504E-01 OK ( 0.58 sec) H2O-meta-combine.inp 0.104312613924E-02 OK ( 0.12 sec) lewis.inp -25.423499443424973 OK ( 0.37 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-4 (127 of 235) done in 28.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-excl-G (132 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134795 OK ( 29.65 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041277 OK ( 18.47 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ps-implicit-2-3 (124 of 235) done in 50.00 sec >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535281 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.09 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-excl-R (130 of 235) done in 24.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/ATOM/regtest-2 (133 of 235) Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-lrigpw (134 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 4.33 sec) H2O-meta.inp -17.16168353864565 OK ( 4.53 sec) H2O-meta_res0.inp -17.16173774136353 OK ( 2.07 sec) H2O-meta_res1.inp -17.16200759021189 OK ( 1.03 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 2.73 sec) H2O-meta_res3.inp -17.16211383661781 OK ( 2.70 sec) H2O-tpss.inp -34.47564039699694 OK ( 1.95 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 1.87 sec) farming.inp - OK ( 4.12 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 5.13 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.38 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.54 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-2-2 (125 of 235) done in 39.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-lrigpw-2 (135 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.14 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.38 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.18 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.48 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.25 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.26 sec) al2o3.inp -0.281494799779E+03 OK ( 0.58 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.05 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.28 sec) nh3_4x6_npt.inp -0.612567635317E+00 OK ( 0.30 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.31 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.38 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.14 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.16 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.17 sec) cu_eam_3.inp -0.089118611086518 OK ( 1.41 sec) NaCl.inp -0.754271873807E+02 OK ( 0.55 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.35 sec) water_2_TS.inp -0.0007023080 OK ( 4.23 sec) water_2_TS_CG.inp -0.0034700359 OK ( 8.04 sec) argon.inp -0.0001787063 OK ( 1.12 sec) 2d_pot.inp -0.3565466437 OK ( 0.03 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.47 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.44 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.43 sec) agpt.inp -0.292077327941E+01 OK ( 0.56 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.10 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.03 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.03 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.02 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-3 (128 of 235) done in 34.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-admm-3 (136 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 8.16 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.72 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.20 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 7.76 sec) H2Om.inp -75.90112324269246 OK ( 7.54 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-epr-1 (126 of 235) done in 45.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gw-cubic (137 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223316 OK ( 5.82 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401879 OK ( 2.52 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312705 OK ( 2.68 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702219 OK ( 8.05 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245495443 OK ( 2.49 sec) Li-hybrid-MCY3.inp -7.46323602712939 OK ( 11.10 sec) Ne-hybrid-MCY3.inp -128.86159937471112 OK ( 3.72 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hybrid-3 (129 of 235) done in 39.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-double-hybrid-1 (138 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135153 OK ( 0.68 sec) C4H10-qmmm-gauss-1.inp -27.99615935895864 OK ( 0.48 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.60 sec) C4H10-qmmm-gauss-3.inp -16.28646466218871 OK ( 1.29 sec) C4H10-qmmm-gauss-4.inp -14.20640099629949 OK ( 1.29 sec) C4H10-qmmm-gauss-5.inp -14.20640099629951 OK ( 1.20 sec) C4H10-qmmm-gauss-6.inp -14.20640099629961 OK ( 1.17 sec) C4H10-qmmm-gauss-7.inp -14.93841856898773 OK ( 1.18 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.61 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.81 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.65 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.70 sec) sio2-qmmm-gauss-1.inp -487.25602647620713 OK ( 1.70 sec) sio2-qmmm-gauss-2.inp -487.31898447629760 OK ( 1.66 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 1.02 sec) constr.inp -28.2314151412 OK ( 3.41 sec) C4H10-qmmm-gauss-12.inp -14.20640099629959 OK ( 1.22 sec) constr_hb_mm.inp -30.72831524242604 OK ( 2.43 sec) constr_hb_qm.inp -30.55019251857215 OK ( 2.38 sec) water_3_dist.inp -0.171314409831E+02 OK ( 0.96 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-3 (131 of 235) done in 35.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mp2-4 (139 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.08 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-excl-G (132 of 235) done in 24.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sym-3 (140 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.16 sec) He_1.inp -1.399307796698 OK ( 0.02 sec) He_2.inp -1.336212351224 OK ( 0.02 sec) He_3.inp -1.416270865184 OK ( 0.02 sec) He_4.inp -1.344280962964 OK ( 0.02 sec) He_5.inp -1.408879880907 OK ( 0.02 sec) F_1.inp -24.171954774816 OK ( 0.05 sec) F_2.inp -24.171954774816 OK ( 0.05 sec) F_3.inp -24.171954774816 OK ( 0.06 sec) F_4.inp -23.517790822115 OK ( 0.04 sec) F_5.inp -23.437623684262 OK ( 0.03 sec) U.inp -25598.253318868748 OK ( 3.29 sec) Ru.inp -15.9518066199 OK ( 1.59 sec) Ru_basis.inp -15.951806619855 OK ( 0.04 sec) Ru_conf.inp -15.9897774741 OK ( 2.88 sec) atom_1.inp -0.462506882641 OK ( 0.04 sec) atom_2.inp -0.356859139125 OK ( 0.04 sec) atom_3.inp -0.462506882641 OK ( 0.04 sec) atom_4.inp -0.146531730136 OK ( 0.04 sec) atom_5.inp -0.462506882641 OK ( 0.03 sec) atom_c1.inp -0.460470116001 OK ( 0.02 sec) atom_c2.inp -0.348633649362 OK ( 0.02 sec) atom_c3.inp -0.460470116001 OK ( 0.02 sec) atom_c4.inp -0.038182392054 OK ( 0.02 sec) atom_c5.inp -0.460470116001 OK ( 0.02 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046113 OK ( 0.20 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.02 sec) slater_5.inp 109583.1142107928 OK ( 0.03 sec) slater_6.inp 3762956.0625706068 OK ( 0.11 sec) slater_7.inp -2.8616551247 OK ( 0.39 sec) slater_8.inp -0.1875976021 OK ( 0.03 sec) slater_9.inp -525.7615443522 OK ( 0.13 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751098 OK ( 1.94 sec) C.inp -37.799871796427 OK ( 0.17 sec) C_ADMM.inp -37.758721798836 OK ( 0.11 sec) C_tpss.inp -37.801438870459 OK ( 0.23 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/ATOM/regtest-2 (133 of 235) done in 24.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-6-4 (141 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346192361318 OK ( 11.02 sec) H2O_B2PLYP.inp -76.294872753305526 OK ( 4.33 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-double-hybrid-1 (138 of 235) done in 17.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/LIBTEST (142 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.03 sec) c_27_CdSb.inp - OK ( 0.03 sec) c_27_Cementite.inp - OK ( 0.06 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 ( 0.05 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 ( 0.05 sec) c_27_MgB2C2.inp - OK ( 0.12 sec) c_27_MgB4.inp - OK ( 0.06 sec) c_27_MnP.inp - OK ( 0.04 sec) c_27_MoPt2.inp - OK ( 0.03 sec) c_27_PbCl2.inp - OK ( 0.03 sec) c_27_PtSn4.inp - OK ( 0.03 sec) c_27_ReSi2.inp - OK ( 0.03 sec) c_27_Sb2O3.inp - OK ( 0.05 sec) c_27_Sb2S3.inp - OK ( 0.05 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 ( 0.02 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 ( 0.05 sec) c_28_NH3.inp - OK ( 0.05 sec) c_28_NiSSb.inp - OK ( 0.05 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 ( 0.13 sec) c_29_SC16.inp - OK ( 0.04 sec) c_29_skutterudite.inp - OK ( 0.05 sec) c_2_aPu.inp - OK ( 0.05 sec) c_2_Cf.inp - OK ( 0.02 sec) c_2_P2I4.inp - OK ( 0.02 sec) c_31_aMn.inp - OK ( 0.09 sec) c_31_AsCu3S4.inp - OK ( 0.04 sec) c_31_C3Pu2.inp - OK ( 0.06 sec) c_31_cl16.inp - OK ( 0.03 sec) c_31_Cu5Zn8.inp - OK ( 0.07 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 ( 0.02 sec) c_32_aReO3.inp - OK ( 0.03 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sym-3 (140 of 235) done in 19.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-5-vib (143 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198120 OK ( 4.61 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522364 OK ( 4.16 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 5.34 sec) CH4-BP-CAUCHY.inp -8.07859057522364 OK ( 4.11 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 4.58 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 6.33 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003345304 OK ( 5.44 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-admm-3 (136 of 235) done in 38.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hfx-stress (144 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463552 OK ( 12.17 sec) H2O_ADMM_MP2.inp -17.098151921458719 OK ( 14.29 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mp2-4 (139 of 235) done in 28.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-admm-1 (145 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 6.59 sec) G0W0_H2O_PBE_periodic.inp 16.42 OK ( 8.77 sec) G0W0_OH_PBE.inp 11.65 OK ( 10.60 sec) G0W0_kpoints_H2O.inp 15.20 OK ( 7.37 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 2.77 sec) G0W0_OH_PBE_svd.inp 11.65 OK ( 10.64 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gw-cubic (137 of 235) done in 49.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sym-4 (146 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731290432 OK ( 8.99 sec) H2_tz2p_lri_diag.inp -1.05776908391689 OK ( 2.84 sec) H2_tz2p_lri_ot.inp -1.10263848158522 OK ( 3.03 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.53 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.57 sec) O2_debug_ints.inp - OK ( 3.31 sec) H2O_lri_stress.inp -17.14960221353900 OK ( 2.83 sec) H2O_lri_inv_autoselect.inp -17.14529622380322 OK ( 1.39 sec) H2O_lri_shg.inp -10.25090613732856 OK ( 1.65 sec) H2O_lri_molopt.inp -17.16069039466686 OK ( 14.78 sec) H2O_lri_ppl.inp 0.00096169 OK ( 9.97 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-lrigpw (134 of 235) done in 60.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sym-2 (147 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664185 OK ( 2.67 sec) c8_broy.inp -43.77621008751751 OK ( 1.74 sec) c8_broy_gop.inp -44.22132785405548 OK ( 3.55 sec) c8_broy_gapw.inp -41.31719460954806 OK ( 5.15 sec) c8_broy_gapw_gop.inp -41.82739236902540 OK ( 10.69 sec) Ne_nlcc_md.inp -70.15254024270203 OK ( 5.19 sec) c8_broy_elpa.inp -43.77621008751819 OK ( 1.72 sec) Ne_GAPW_nlcc_md.inp -70.17028025545552 OK ( 4.77 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-6-4 (141 of 235) done in 39.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gapw-3 (148 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 11.20 sec) ch3.inp 2.83902801E+01 OK ( 6.80 sec) ch4-admm.inp -7.10694544E+00 OK ( 9.31 sec) h2o.inp 1.26297506E+01 OK ( 4.16 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hfx-stress (144 of 235) done in 33.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sym-5 (149 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/LIBTEST test_01.inp - OK ( 3.57 sec) test_02.inp - OK ( 1.08 sec) test_pw.inp - OK ( 0.21 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 1.76 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 2.57 sec) test_cp_fm_gemm_02.inp - OK ( 2.72 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.09 sec) dbcsr_multistack.inp - OK ( 0.19 sec) dbcsr_types.inp - OK ( 0.28 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 2.00 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 2.06 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 2.05 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 2.00 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 2.06 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.30 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.30 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.31 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.29 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.31 sec) dbcsr_io_1.inp - OK ( 0.07 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 3.61 sec) test_eri_mme_accuracy.inp - OK ( 1.26 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.43 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.30 sec) test_eri_mme_performance.inp - OK ( 3.13 sec) test_minimax.inp - OK ( 0.38 sec) test_shg_integrals_01.inp - OK ( 3.56 sec) test_shg_integrals_02.inp - OK ( 1.33 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/LIBTEST (142 of 235) done in 49.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ri-laplace-mp2 (150 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.14 sec) c_32_B6Cu.inp - OK ( 0.03 sec) c_32_BaHg11.inp - OK ( 0.06 sec) c_32_bcc.inp - OK ( 0.02 sec) c_32_bcristobalite.inp - OK ( 0.03 sec) c_32_Ca33Ge.inp - OK ( 0.04 sec) c_32_Ca7Ge.inp - OK ( 0.03 sec) c_32_causterite.inp - OK ( 0.12 sec) c_32_cferrite.inp - OK ( 0.12 sec) c_32_Cr23C6.inp - OK ( 0.15 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 ( 0.12 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 ( 0.15 sec) c_32_hausterite.inp - OK ( 0.07 sec) c_32_Heusler.inp - OK ( 0.04 sec) c_32_hferrite16.inp - OK ( 0.05 sec) c_32_hferrite54.inp - OK ( 0.11 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 ( 0.07 sec) c_32_Pt3O4.inp - OK ( 0.03 sec) c_32_Sb2Tl7.inp - OK ( 0.05 sec) c_32_Si34.inp - OK ( 0.08 sec) c_32_Si46.inp - OK ( 0.12 sec) c_32_spinel.inp - OK ( 0.06 sec) c_32_UB12.inp - OK ( 0.05 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 ( 0.03 sec) c_5_AsCu3S4.inp - OK ( 0.06 sec) c_5_aSe.inp - OK ( 0.08 sec) c_5_AsGa.inp - OK ( 0.02 sec) c_5_AsK3S4.inp - OK ( 0.08 sec) c_5_Au5Mn2.inp - OK ( 0.03 sec) c_5_AuTe2.inp - OK ( 0.05 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 ( 0.08 sec) c_5_GeS2.inp - OK ( 0.04 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 ( 0.29 sec) c_5_PdSn2.inp - OK ( 0.04 sec) c_5_Pu.inp - OK ( 0.03 sec) c_5_ZrO2.inp - OK ( 0.04 sec) c_7_AgZn.inp - OK ( 0.04 sec) c_7_BiI3.inp - OK ( 0.02 sec) c_7_cubane.inp - OK ( 0.06 sec) c_7_FeTiO3.inp - OK ( 0.05 sec) c_7_PdAl.inp - OK ( 0.09 sec) c_8_AlF3.inp - OK ( 0.04 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sym-4 (146 of 235) done in 21.00 sec >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/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 ( 0.16 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 ( 0.03 sec) c_17_ThH2.inp - OK ( 0.02 sec) c_17_V4Zn5.inp - OK ( 0.04 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 ( 0.03 sec) c_21_CrSi2.inp - OK ( 0.03 sec) c_21_Mg2Ni.inp - OK ( 0.04 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 ( 0.04 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 ( 0.07 sec) c_24_aLa.inp - OK ( 0.02 sec) c_24_AlB4Mg.inp - OK ( 0.04 sec) c_24_AlCCr2.inp - OK ( 0.05 sec) c_24_AlN3Ti4.inp - OK ( 0.07 sec) c_24_AsTi.inp - OK ( 0.03 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 ( 0.02 sec) c_24_idealo.inp - OK ( 0.03 sec) c_24_InNi2.inp - OK ( 0.03 sec) c_24_lavesC14.inp - OK ( 0.03 sec) c_24_lavesC36.inp - OK ( 0.07 sec) c_24_Li3N.inp - OK ( 0.03 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 ( 0.02 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 ( 0.04 sec) c_27_aIrV.inp - OK ( 0.03 sec) c_27_aNp.inp - OK ( 0.03 sec) c_27_aS.inp - OK ( 0.07 sec) c_27_aU.inp - OK ( 0.02 sec) c_27_bP.inp - OK ( 0.02 sec) c_27_C3Cr7.inp - OK ( 0.14 sec) c_27_CaCl2.inp - OK ( 0.02 sec) c_27_CaTiO3.inp - OK ( 0.07 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sym-2 (147 of 235) done in 20.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sym-1 (151 of 235) Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-4-3 (152 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.05 sec) c_8_Fe2P.inp - OK ( 0.04 sec) c_8_gSe.inp - OK ( 0.02 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 ( 0.07 sec) G_C1.inp - OK ( 0.03 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.02 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 ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.02 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 ( 0.03 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.02 sec) G_D3.inp - OK ( 0.02 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 ( 0.02 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.02 sec) G_D6.inp - OK ( 0.01 sec) G_D7d.inp - OK ( 0.02 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 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 ( 0.06 sec) G_Kh.inp - OK ( 0.02 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.02 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) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sym-5 (149 of 235) done in 19.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-1-2 (153 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.12 sec) wat_freq_norot.inp 1736.710173 OK ( 0.11 sec) wat_freq_freeze.inp -37.593284 OK ( 0.07 sec) wat_mode_sel.inp 3370.325146 OK ( 0.08 sec) wat_mode_sel_range.inp 1736.718534 OK ( 0.07 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.21 sec) N3dye_geoopt.inp 0.5616272352 OK ( 36.77 sec) N3dye_vib_bfgs.inp 1503.827225 OK ( 6.20 sec) N3dye_vib_bfgs2.inp 1721.151832 OK ( 2.00 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 2.18 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.93 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.31 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 2.19 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.32 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-5-vib (143 of 235) done in 58.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-1-3 (154 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600564416507 OK ( 13.57 sec) 2H2O_dpa_2.inp -34.38595695427566 OK ( 13.57 sec) 2H2O_dpa_3.inp -34.38555829969729 OK ( 14.20 sec) 2H2O_dpa_4.inp -34.32111668578020 OK ( 12.13 sec) 2H2O_dpa_5.inp -34.38555797842845 OK ( 18.68 sec) 2H2O_dpa_6.inp -34.32111698159183 OK ( 18.73 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-lrigpw-2 (135 of 235) done in 93.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-rtp-2 (155 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289270 OK ( 7.20 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289271 OK ( 6.59 sec) CH3-BP-NONE.inp -7.36784986949224 OK ( 6.46 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 8.65 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636704014 OK ( 7.27 sec) CH3-BP-NO_CORR_GAPW.inp -38.83876742761640 OK ( 9.52 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.17 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-admm-1 (145 of 235) done in 55.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-6-3 (156 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/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 ( 0.36 sec) c_10_Bi2Te3.inp - OK ( 0.02 sec) c_10_bO2.inp - OK ( 0.02 sec) c_10_CaC6.inp - OK ( 0.04 sec) c_10_caswellsiverite.inp - OK ( 0.04 sec) c_10_Fe7W6.inp - OK ( 0.05 sec) c_10_H3Ho.inp - OK ( 0.07 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 ( 0.03 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 ( 0.05 sec) c_13_Te4Ti5.inp - OK ( 0.04 sec) c_14_cristaobalite.inp - OK ( 0.04 sec) c_14_keatite.inp - OK ( 0.09 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 ( 0.03 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 ( 0.16 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 ( 0.02 sec) c_17_bU.inp - OK ( 0.04 sec) c_17_Cu2Sb.inp - OK ( 0.04 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 ( 0.04 sec) c_17_In2S3.inp - OK ( 0.09 sec) c_17_In.inp - OK ( 0.01 sec) c_17_Ir3Si.inp - OK ( 0.04 sec) c_17_Mn12Th.inp - OK ( 0.05 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 ( 0.03 sec) c_17_PPr4.inp - OK ( 0.14 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sym-1 (151 of 235) done in 18.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-15 (157 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gapw-3 CO.inp -113.27555193628895 OK ( 4.02 sec) CO_xastpxhh.inp -103.60211898340489 OK ( 12.92 sec) CO_xastpval.inp -113.27555193676136 OK ( 0.70 sec) CO_xastpxhh_loclist.inp -89.94440291978670 OK ( 2.21 sec) CO_xes_core1homo0.inp -112.77416154443765 OK ( 5.37 sec) CO_xes_core0.5.inp -103.51266887220307 OK ( 10.57 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gapw-3 (148 of 235) done in 39.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hybrid-2 (158 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615058 OK ( 2.02 sec) HeH-cdft-newton-fd1.inp -2.432124886663075 OK ( 6.42 sec) HeH-cdft-md-newton-1-1.inp -2.438122049380588 OK ( 3.66 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661476599 OK ( 4.89 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478684 OK ( 4.82 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301782 OK ( 4.90 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-4-3 (152 of 235) done in 30.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dm-ls-scf-2 (159 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483380 OK ( 8.90 sec) RI_laplace_MP2_CH3.inp -7.261764758834913 OK ( 10.65 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493406 OK ( 9.95 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ri-laplace-mp2 (150 of 235) done in 32.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-4-2 (160 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.16 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 0.96 sec) water_3_dist.inp -0.146090953012E-03 OK ( 0.99 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.22 sec) water_hbonds_dist.inp 0.757996144596E-04 OK ( 0.96 sec) ethene.inp 0.300193181240E-02 OK ( 0.19 sec) butane.inp 0.465913117368E-01 OK ( 0.77 sec) deca_ala.inp -0.103615090453E+01 OK ( 1.29 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.30 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.34 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.27 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.27 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.27 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.28 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.24 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.12 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.29 sec) h2po4.inp -0.793833783008E+01 OK ( 0.47 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.50 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.55 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 2.21 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.11 sec) water_intern.inp 0.326709021725E-02 OK ( 0.05 sec) argon_msst.inp 0.400621469680E+03 OK ( 0.09 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.09 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-1-2 (153 of 235) done in 26.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/DFTB/regtest-nonscc (161 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.29 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.46 sec) H+.inp 0.016349647995117 OK ( 0.46 sec) ef.inp 0.000237442973528 OK ( 0.01 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.21 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.05 sec) multipole_charge.inp -15.287642442896619 OK ( 0.04 sec) multipole_charge_check.inp -15.287641646632457 OK ( 0.04 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.27 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.22 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 1.48 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 2.16 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 1.00 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.91 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 3.71 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104788 OK ( 3.56 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.17 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.20 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.15 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-1-3 (154 of 235) done in 27.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-2 (162 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.22 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.49 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.11 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.19 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.98 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.08 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.56 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.02 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.45 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.60 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 2.15 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 2.06 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 1.98 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 0.93 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467102 OK ( 3.16 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-rtp-2 (155 of 235) done in 27.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest-4 (163 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148540326 OK ( 4.71 sec) si8_lsd_broy_wc_list.inp 992.1692768358 OK ( 4.69 sec) si8_lsd_broy_wc_list_rst.inp 991.9475504832 OK ( 4.80 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 4.50 sec) c8_kerker.inp -44.11857062837852 OK ( 0.96 sec) c8_pmix.inp -43.56688833744321 OK ( 1.04 sec) c8_pmix_gapw.inp -41.11266625407766 OK ( 2.77 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-6-3 (156 of 235) done in 27.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nmr-5 (164 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.24 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.22 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.23 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.23 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.23 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.24 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.24 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.23 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452913E-02 OK ( 4.35 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 4.35 sec) mtd_test0_cuthill.inp -0.876148634982E-02 OK ( 4.33 sec) mtd_test0_hillslow.inp -0.975271933343E-02 OK ( 4.34 sec) mtd_test0_cuthillslow.inp -0.980794744891E-02 OK ( 4.43 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-15 (157 of 235) done in 29.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-shell-pol (165 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581176 OK ( 2.67 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728252 OK ( 3.82 sec) CH3-hybrid-handh-lsd.inp -39.50416074421317 OK ( 3.19 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535509 OK ( 3.36 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303162 OK ( 3.69 sec) NE-hybrid-HSE03-lda.inp -128.91384797313992 OK ( 3.65 sec) NE-hybrid-HSE06-lda.inp -128.80112152310460 OK ( 3.20 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hybrid-2 (158 of 235) done in 27.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-stress (166 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 0.37 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.41 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 1.52 sec) ace_ala_nme_pm6_03.inp -67.527159993648183 OK ( 1.57 sec) ace_ala_nme_pm6_04.inp -67.527160019355279 OK ( 1.11 sec) ace_ala_nme_pm6_05.inp -67.527160019355279 OK ( 1.19 sec) ace_ala_nme_pm6_06.inp -67.527160019355279 OK ( 1.38 sec) ace_ala_nme_pm6_07.inp -67.527158396944515 OK ( 1.61 sec) ace_ala_nme_pm6_08.inp -67.527158619813918 OK ( 1.73 sec) ace_ala_nme_pm6_09.inp -67.527158619813918 OK ( 1.50 sec) ace_ala_nme_pm6_10.inp -67.527163945897200 OK ( 1.13 sec) ace_ala_nme_pm6_11.inp -67.527164865311079 OK ( 1.39 sec) ace_ala_nme_pm6_12.inp -67.527164865311079 OK ( 1.23 sec) H2O-32-dftb-trs4.inp -32.574186126112380 OK ( 0.25 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.39 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.35 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dm-ls-scf-2 (159 of 235) done in 24.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hirshfeld (167 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.86 sec) HeH-cdft-newton-fd1backward.inp -2.80098927634059 OK ( 1.60 sec) HeH-cdft-newton-fd2.inp -2.71319577504617 OK ( 2.03 sec) HeH-cdft-newton-fd1central.inp -2.76357444762063 OK ( 2.03 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44851980451366 OK ( 5.58 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516492 OK ( 1.15 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811922981 OK ( 8.34 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-4-2 (160 of 235) done in 26.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-image (168 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest-4 4ring1.inp -596.99320501476029 OK ( 1.75 sec) 4ring2.inp -596.99253737639026 OK ( 1.79 sec) 5ring1.inp -747.21035426294407 OK ( 2.05 sec) 5ring2.inp -747.21035426294463 OK ( 1.65 sec) 5ring3.inp -747.20965558443515 OK ( 2.10 sec) 6ring1.inp -896.90110401255083 OK ( 2.05 sec) 6ring2.inp -896.90118006227362 OK ( 1.64 sec) 6ring3.inp -896.90058084918303 OK ( 1.70 sec) 6ring4.inp -896.90057395771237 OK ( 1.79 sec) 6ring5.inp -896.90289319869771 OK ( 1.72 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest-4 (163 of 235) done in 23.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/NEB/regtest-4 (169 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.16 sec) ch2o-2.inp -5.82159061359820 OK ( 0.10 sec) ch2o-3.inp -5.81373413468792 OK ( 0.10 sec) ch2o-r.inp -5.81373413468792 OK ( 0.10 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.03 sec) h2-4.inp -0.71042952969308 OK ( 0.09 sec) h2o-32_1.inp -131.08636939008767 OK ( 1.28 sec) h2o-32_2.inp -131.07999691054360 OK ( 1.25 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.81 sec) h2o-32_4.inp -131.07520911521178 OK ( 6.92 sec) MoS.inp -2.99616182900092 OK ( 0.34 sec) n2.inp -4.86560729572790 OK ( 0.68 sec) s2.inp -4.83731808711857 OK ( 0.10 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.06 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.28 sec) h2o-32_atprop.inp -131.08636939008767 OK ( 1.23 sec) co2_1.inp -8.55586246566686 OK ( 0.04 sec) co2_2.inp -8.55586246566686 OK ( 0.04 sec) co2_3.inp -8.55586246566686 OK ( 0.04 sec) si_kp1.inp -10.06358203475393 OK ( 0.90 sec) si_kp2.inp - OK ( 7.85 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/DFTB/regtest-nonscc (161 of 235) done in 30.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-meta (170 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.53 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.45 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.53 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 5.74 sec) o2-gapw-uks-3.inp 0.106841E+04 OK ( 5.71 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 3.27 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nmr-5 (164 of 235) done in 24.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mp2-2 (171 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.28 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.53 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.28 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.08 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.09 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.08 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.08 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.08 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.21 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.09 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.27 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.09 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.09 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.20 sec) water_IPBV.inp -0.774426618559E+01 OK ( 0.47 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 0.43 sec) sod.inp 0.119421504330E+02 OK ( 0.13 sec) sod2.inp 0.119421504330E+02 OK ( 0.14 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.71 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.77 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.64 sec) H2O-ST_debug.inp 0.0000019833 OK ( 3.59 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.23 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.22 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.58 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.56 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.65 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-2 (162 of 235) done in 27.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ot-refine-2 (172 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 2.54 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 3.81 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 4.00 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 7.45 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.72 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-stress (166 of 235) done in 23.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-2-1 (173 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576940 OK ( 0.36 sec) htest_2.inp -17.14603641576939 OK ( 0.35 sec) htest_3.inp -17.14603641576939 OK ( 0.39 sec) htest_4.inp -17.14603641576941 OK ( 0.40 sec) htest_5.inp -17.14603641576940 OK ( 0.35 sec) htest_6.inp -17.14603641576940 OK ( 0.52 sec) htest_7.inp -17.13771713040773 OK ( 0.47 sec) htest_8.inp -17.13771713040773 OK ( 0.47 sec) htest_9.inp -17.13771713040773 OK ( 0.65 sec) hlsd_1.inp -16.81101156919300 OK ( 0.65 sec) hlsd_2.inp -16.81101156919301 OK ( 0.94 sec) hlsd_3.inp -16.81101156919300 OK ( 0.65 sec) hlsd_4.inp -16.81101156919300 OK ( 0.67 sec) hlsd_5.inp -16.81101156919300 OK ( 0.89 sec) hlsd_6.inp -16.80070757657564 OK ( 0.94 sec) hlsd_7.inp -16.80070757657564 OK ( 0.92 sec) hlsd_8.inp -16.80070757657563 OK ( 1.18 sec) hlsd_9.inp -16.80070757657564 OK ( 1.14 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hirshfeld (167 of 235) done in 18.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dft-vdw-corr-1 (174 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429188496 OK ( 11.86 sec) input_shell.inp -178.836492432792426 OK ( 11.96 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-shell-pol (165 of 235) done in 26.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/DFTB/regtest (175 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 0.24 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.29 sec) h2o_ot_lwdn_1.inp -17.09607220195587 OK ( 0.25 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.33 sec) o2_ot_chol_1.inp -31.70785812512160 OK ( 0.35 sec) o2_ot_chol_diis_1.inp -31.82229826057909 OK ( 0.45 sec) o2_ot_lwdn_1.inp -31.70373819277020 OK ( 0.40 sec) o2_ot_lwdn_diis_1.inp -31.81621403028392 OK ( 0.48 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 0.12 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.12 sec) h2o_ot_precond_5.inp -15.99918948158305 OK ( 0.13 sec) h2o_ot_precond_6.inp -15.99918948158304 OK ( 0.12 sec) h2o_ot_precond_7.inp -15.97103079410609 OK ( 0.13 sec) h2o_ot_precond_8.inp -15.97103079410608 OK ( 0.13 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.12 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.12 sec) no_ot_precond_2.inp -24.42342773825243 OK ( 0.17 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.16 sec) no_ot_precond_5.inp -24.52785846603322 OK ( 0.20 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.18 sec) no_ot_precond_7.inp -24.50843741738435 OK ( 0.18 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.21 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 0.18 sec) no_ot_precond_11.inp -24.51330398784120 OK ( 0.17 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ot-refine-2 (172 of 235) done in 13.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/xTB/regtest (176 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 4.79 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 5.21 sec) Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 4.92 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 8.13 sec) Cu-H2-qmmm-image-4.inp -1.11520145054303 OK ( 1.96 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-image (168 of 235) done in 27.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-9 (177 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.07 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.08 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.07 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 0.09 sec) epc_1.inp -4.07357205844602 OK ( 0.10 sec) epc_2.inp -4.07355023693330 OK ( 0.07 sec) epc_3.inp -4.10500910796087 OK ( 0.10 sec) epc_4.inp -4.07358020377115 OK ( 0.14 sec) fdeb_1.inp - OK ( 0.96 sec) fdeb_2.inp - OK ( 0.97 sec) fdeb_3.inp - OK ( 0.70 sec) fdeb_4.inp - OK ( 0.98 sec) fdeb_5.inp - OK ( 0.58 sec) fdeb_6.inp - OK ( 1.25 sec) fdeb_7.inp - OK ( 1.43 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/DFTB/regtest (175 of 235) done in 13.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-gapw (178 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260904 OK ( 2.28 sec) 2gly_IT-NEB-CV.inp -1.78745287510442 OK ( 4.02 sec) 2gly_IT-NEB-CV-res.inp -1.79824935436375 OK ( 1.30 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294860804 OK ( 5.45 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84455857683764 OK ( 6.06 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/NEB/regtest-4 (169 of 235) done in 21.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-4-1 (179 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 5.61 sec) H2-vib_tc.inp -5.75148845 OK ( 5.55 sec) H2O-2.inp -17.14619644954590 OK ( 0.95 sec) H2O-3.inp -17.14553123459408 OK ( 1.01 sec) H2O-4.inp -17.14677584574921 OK ( 1.05 sec) ZrO.inp -62.20520122489683 OK ( 0.57 sec) Ar-12.inp -21.04251999575907 OK ( 0.83 sec) Ar-13.inp -21.12624107439710 OK ( 0.79 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-2-1 (173 of 235) done in 19.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-4 (180 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 18.97 sec) acid_water_meta.inp -79.84585655592808 OK ( 3.49 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-meta (170 of 235) done in 24.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-1-1 (181 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.14 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.14 sec) wdimmc_scc.inp -5.76659939309739 OK ( 0.14 sec) wdimmc_nonscc.inp -5.76659939309739 OK ( 0.14 sec) epc_1.inp -5.77019903377017 OK ( 0.17 sec) epc_2.inp -5.77017237051011 OK ( 0.14 sec) epc_3.inp -5.77019903377017 OK ( 0.17 sec) epc_4.inp -5.77021119370206 OK ( 0.21 sec) fdeb_1.inp - OK ( 1.05 sec) fdeb_2.inp - OK ( 1.02 sec) fdeb_3.inp - OK ( 0.74 sec) fdeb_4.inp - OK ( 1.14 sec) fdeb_5.inp - OK ( 0.81 sec) fdeb_6.inp - OK ( 1.13 sec) fdeb_7.inp - OK ( 1.54 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/xTB/regtest (176 of 235) done in 14.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-chi-1 (182 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052094431 OK ( 2.64 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.24 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.05 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.05 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.83 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.28 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.11 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.26 sec) dftd3src1.inp -0.02610167828267 OK ( 4.97 sec) dftd3src2.inp -0.01190472609911 OK ( 10.23 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dft-vdw-corr-1 (174 of 235) done in 25.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-14 (183 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482432 OK ( 12.68 sec) H2O-02.inp -17.157097357547677 OK ( 13.75 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mp2-2 (171 of 235) done in 28.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-10 (184 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.13 sec) pot_input.inp 0.427871243040E-01 OK ( 0.04 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.05 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.05 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.05 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.05 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.05 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.05 sec) gmax.inp -0.108299222629E+01 OK ( 0.08 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.08 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.66 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.67 sec) argon.inp -0.211229963864E+00 OK ( 0.54 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.54 sec) water_1.inp 0.374760458659E-02 OK ( 0.84 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.13 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.13 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.11 sec) water_2.inp 0.268336530288E-02 OK ( 0.86 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.81 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-1-1 (181 of 235) done in 12.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ot-refine (185 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728127 OK ( 3.09 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 2.34 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475006 OK ( 7.21 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 5.76 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-gapw (178 of 235) done in 20.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-1 (186 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.71 sec) HeH-cdft-secant.inp -2.43380161366967 OK ( 3.01 sec) HeH-cdft-broyden-bt1.inp -2.43247404298150 OK ( 4.92 sec) HeH-cdft-broyden-bt2.inp -2.43226496743086 OK ( 4.21 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270790308404 OK ( 3.09 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-4-1 (179 of 235) done in 20.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/SE/regtest_2 (187 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.55 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.79 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.64 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.67 sec) argon-gle_r.inp -0.170320310332E+00 OK ( 0.69 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 1.57 sec) imp_test_11.inp 0.804574647188983 OK ( 0.01 sec) imp_test_12.inp 0.804574647188983 OK ( 0.02 sec) imp_test_21.inp 0.804574647188983 OK ( 0.01 sec) imp_test_22.inp 0.804574647188983 OK ( 0.01 sec) opbend_test.inp 3.691532536434223 OK ( 0.02 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.02 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.02 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.02 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929873 OK ( 0.02 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929873 OK ( 0.02 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.02 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.07 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-14 (183 of 235) done in 12.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mp2-1 (188 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566519 OK ( 19.18 sec) C2H4_GRRM.inp -13.92453880691058 OK ( 0.25 sec) h2o_GRRM.inp 1465.675518 OK ( 2.65 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gpw-9 (177 of 235) done in 24.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gapw-2 (189 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.10 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.11 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.10 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.11 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.13 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.12 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.60 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.58 sec) nh3-meta-2.inp 0.646119453297E-02 OK ( 0.67 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.59 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 1.12 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.06 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.07 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.19 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.59 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.56 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.56 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-10 (184 of 235) done in 14.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-2-erf (190 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 2.19 sec) crys_per_qmmm_anal.inp -0.03306937241355 OK ( 2.21 sec) crys_per_qmmm_spln.inp -0.03306936676707 OK ( 2.49 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.34 sec) acn-qmmm-re.inp -14.78512402427973 OK ( 0.69 sec) acn-conn-1.inp -291.98859624032798 OK ( 9.80 sec) wat_nacl.inp -16.691503876219244 OK ( 2.43 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-4 (180 of 235) done in 24.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-md-lgvregion (191 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.55 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.55 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 6.81 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 7.46 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-chi-1 (182 of 235) done in 21.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-2-swave (192 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622524 OK ( 0.91 sec) h2o_ot_refine_2.inp -17.09533893326596 OK ( 0.89 sec) h2o_ot_refine_diis_1.inp -17.16034285285234 OK ( 1.04 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 1.05 sec) o2_ot_refine_1.inp -31.50322326962441 OK ( 1.28 sec) o2_ot_refine_2.inp -31.29867256671144 OK ( 1.33 sec) o2_ot_refine_diis_1.inp -31.68975974949591 OK ( 1.62 sec) o2_ot_refine_diis_2.inp -31.26277230138733 OK ( 1.78 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.31 sec) o2_ot_refine_roks.inp -31.23722653728601 OK ( 1.40 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ot-refine (185 of 235) done in 17.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-8 (193 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.62 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.64 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.63 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.55 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.41 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.54 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.48 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.58 sec) Si_tersoff_qmmm.inp -3418.06809308948868 OK ( 6.35 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/SE/regtest_2 (187 of 235) done in 14.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-2 (194 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796692 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196072 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862247 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633922 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178600 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146545 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.27 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-2-erf (190 of 235) done in 10.00 sec >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 1.96 sec) water-cdft-1.inp 7.980507208154 OK ( 0.36 sec) water-cdft-2.inp 7.980507208154 OK ( 0.36 sec) water-cdft-3.inp 7.980507208154 OK ( 0.35 sec) water-cdft-4.inp 7.980507208154 OK ( 0.36 sec) water-cdft-5.inp 7.980507208154 OK ( 0.36 sec) water-cdft-6.inp 7.980507208154 OK ( 0.38 sec) water-cdft-9.inp 9.993315307080 OK ( 6.33 sec) water-cdft-7.inp 7.895327942825 OK ( 0.35 sec) water-cdft-8.inp 7.980463707323 OK ( 0.39 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-1 (186 of 235) done in 16.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-almo-eda (195 of 235) Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-gauss (196 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 1.30 sec) NO2-ROKS.inp -203.77833570926913 OK ( 3.62 sec) C-levelshift.inp -37.44694658478245 OK ( 1.54 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 5.28 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.28 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-gapw-2 (189 of 235) done in 16.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest-3-3 (197 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012339 OK ( 5.90 sec) Li.inp -7.442887463667667 OK ( 8.29 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mp2-1 (188 of 235) done in 16.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-epr-2 (198 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743678 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733719 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602525 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799582 OK ( 0.30 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-2-swave (192 of 235) done in 11.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ot-1-vib (199 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-gauss (196 of 235) done in 8.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-all-electron (200 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 1.68 sec) langevin_regions-2.inp -34.29677997265436 OK ( 1.45 sec) langevin_regions-3.inp -34.28350376127467 OK ( 1.44 sec) langevin_regions-4.inp -34.28727275621165 OK ( 1.75 sec) langevin_regions-5.inp -34.36743837328398 OK ( 2.03 sec) langevin_regions-6.inp -34.36335765695709 OK ( 2.04 sec) langevin_regions-7.inp -34.37404052082773 OK ( 1.95 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-md-lgvregion (191 of 235) done in 16.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hybrid-1 (201 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.74 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.38 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.37 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.33 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.42 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.31 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.35 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.41 sec) HeH-cdft-5.inp 0.1451730892955 OK ( 0.98 sec) HeH-cdft-6.inp 0.1451730892957 OK ( 0.98 sec) HeH-cdft-7.inp 0.1451730892957 OK ( 0.88 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.34 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.45 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-2 (194 of 235) done in 12.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/FARMING/regtest-1 (202 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.30 sec) G87_2.inp -0.145433971013E+01 OK ( 2.38 sec) G96.inp -0.136974966200E+01 OK ( 2.20 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.24 sec) water.inp -0.217671791224E-04 OK ( 1.06 sec) water_vel.inp 0.326955141886E-03 OK ( 0.97 sec) water_2.inp 0.210987116850E-02 OK ( 0.94 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-8 (193 of 235) done in 16.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/FE/regtest-1 (203 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641155 OK ( 15.48 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-almo-eda (195 of 235) done in 17.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-9 (204 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 5.85 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.76 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.69 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-epr-2 (198 of 235) done in 15.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ot-refine-3 (205 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880804 OK ( 2.06 sec) wfn_ex2.inp -636.12635360968011 OK ( 1.66 sec) wfn_ex3.inp -636.12635356503995 OK ( 1.79 sec) wfn_ex4.inp -636.12635359101080 OK ( 2.38 sec) H2O-4.inp -636.04298707893895 OK ( 3.14 sec) LiH.inp 1.045281E+01 OK ( 1.03 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest-3-3 (197 of 235) done in 15.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-11 (206 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.71 sec) farming-2.inp - OK ( 0.69 sec) farming-3.inp - OK ( 0.69 sec) farming-4.inp - OK ( 0.68 sec) farming-5.inp - OK ( 0.72 sec) farming-6.inp - OK ( 0.60 sec) farming-7.inp - OK ( 0.67 sec) farming-8.inp - OK ( 0.68 sec) farming-9.inp - OK ( 0.14 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/FARMING/regtest-1 (202 of 235) done in 9.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-as (207 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088632 OK ( 2.61 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104204 OK ( 2.48 sec) H2O-hybrid-pbe0.inp -76.31995335312705 OK ( 2.63 sec) H2O-hybrid-b3lyp.inp -76.37338940401879 OK ( 2.47 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-hybrid-1 (201 of 235) done in 12.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-rtp-1 (208 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.36 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.24 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.26 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.24 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.25 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.23 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-9 (204 of 235) done in 8.00 sec >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 2.23 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 3.44 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 9.13 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-all-electron (200 of 235) done in 17.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-13 (209 of 235) Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nmr-3 (210 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.20 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.19 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.19 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.20 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.23 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.21 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.22 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.20 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-11 (206 of 235) done in 8.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/NEB/regtest-2 (211 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681654 OK ( 0.41 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 0.50 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231912 OK ( 0.73 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231912 OK ( 0.73 sec) h2o_ot_refine_3.inp -17.08884672062653 OK ( 0.28 sec) h2o_ot_refine_4.inp -17.11857283462034 OK ( 0.29 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 0.49 sec) o2_ot_refine_4.inp -31.58768162894826 OK ( 0.40 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.14 sec) h2o_ot_precond_2.inp -16.06790080245654 OK ( 0.12 sec) h2o_ot_precond_3.inp -16.02559849773785 OK ( 0.14 sec) h2o_ot_precond_4.inp -15.85782186381701 OK ( 0.13 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ot-refine-3 (205 of 235) done in 9.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-3-1 (212 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 3.84 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 3.72 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 3.78 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/FE/regtest-1 (203 of 235) done in 13.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mom-1 (213 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 1.30 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 1.28 sec) vib-mixed.inp 2160.694012 OK ( 3.07 sec) dip-mixed.inp -17.248506334900590 OK ( 0.77 sec) vib-int-mixed.inp 2284.491113 OK ( 13.69 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-ot-1-vib (199 of 235) done in 23.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/NEB/regtest-1 (214 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564989 OK ( 1.52 sec) H2plus-rtp-1.inp -0.52809706564989 OK ( 0.73 sec) H2-rtp.inp -0.90223968349591 OK ( 1.03 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.50 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.95 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.63 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-rtp-1 (208 of 235) done in 10.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-pao-3 (215 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 5.03 sec) check_ex_14.inp 0.005020140884419 OK ( 0.04 sec) test_ex_14.inp 0.005020140884419 OK ( 0.04 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.06 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.02 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-13 (209 of 235) done in 9.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/optimize_input/regtest-1 (216 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 2.12 sec) be.inp -14.49107600944465 OK ( 9.35 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-as (207 of 235) done in 13.00 sec >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383602517 OK ( 0.96 sec) 2gly_DIIS-NEB.inp -2.62726002521105 OK ( 0.98 sec) 2gly_DIIS-SD-NEB.inp -0.92697352461672 OK ( 0.76 sec) 2gly_DIIS-SD-2.inp -1.06490775819531 OK ( 1.03 sec) 2gly_DIIS-DNEB.inp -1.91989337360662 OK ( 1.06 sec) 2gly_DIIS-SM.inp 1.75820641299271 OK ( 1.01 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/NEB/regtest-2 (211 of 235) done in 8.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-spin-spin-1 (217 of 235) Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-properties/resp (218 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775307 OK ( 0.86 sec) 2gly_CI-NEB.inp -0.18925537289822 OK ( 0.91 sec) 2gly_EB-NEB.inp 49.27319370383622 OK ( 0.90 sec) 2gly_IT-NEB.inp 0.38518828458623 OK ( 0.67 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/NEB/regtest-1 (214 of 235) done in 6.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nmr-2 (219 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.08 sec) driver.inp 0.1072347063760515E+03 OK ( 0.33 sec) driver-restart.inp 0.1076965059321591E+03 OK ( 0.63 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.14 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/optimize_input/regtest-1 (216 of 235) done in 3.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest-3-1 (220 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.77 sec) HeH-cdft-state-1.inp 0.048406444528 OK ( 2.80 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 2.71 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573841 OK ( 0.61 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-cdft-3-1 (212 of 235) done in 10.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-field (221 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.57 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.83 sec) no-gapw-nics.inp 0.165145E+05 OK ( 1.62 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nmr-3 (210 of 235) done in 12.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/FE/regtest-3 (222 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416963 OK ( 0.76 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 0.73 sec) h2o_pbe_mom_s2.inp -16.85959056542186 OK ( 0.84 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.76 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 0.95 sec) h2o_pbe_mom_t2.inp -16.87080862223540 OK ( 0.81 sec) h2o_pbe_mom_t3.inp -16.82720533369756 OK ( 0.88 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-mom-1 (213 of 235) done in 9.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-optbas (223 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153458 OK ( 1.10 sec) He_pao_initguess_exp.inp -2.888972913350902 OK ( 0.52 sec) He_pao_initguess_fock.inp -2.888972913350902 OK ( 0.59 sec) He_pao_initguess_rotinv.inp -2.888972913350902 OK ( 0.53 sec) He_pao_initguess_gth.inp -2.888972913350902 OK ( 0.52 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-pao-3 (215 of 235) done in 5.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-linearscaling (224 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-field efield.inp - OK ( 0.16 sec) dfield.inp - OK ( 0.09 sec) efield_md.inp 0.374760458659E-02 OK ( 0.73 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/Fist/regtest-field (221 of 235) done in 3.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SWARM/regtest-glbopt-1 (225 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.29 sec) H-0.inp -0.319258384771667 OK ( 0.06 sec) H2-0.inp -0.993280881213762 OK ( 0.12 sec) H2.inp -0.037305167769230 OK ( 0.10 sec) H2O-MNDO.inp -12.913048351744971 OK ( 0.61 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SE/regtest-3-1 (220 of 235) done in 4.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/TAMC/regtest (226 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.51 sec) CH3OH_periodic.inp 2.456029 OK ( 0.46 sec) graphite.inp -1.073313 OK ( 1.36 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.43 sec) graphite_REPEAT.inp 0.006058 OK ( 1.24 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-properties/resp (218 of 235) done in 6.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS (227 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.69 sec) ch4-gapw-issc-2.inp 0.1124123675275589E+01 OK ( 0.79 sec) no-gapw-issc-1.inp 0.2411285287374780E+03 OK ( 1.07 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.44 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.79 sec) he-polar-1.inp 0.136258E+02 OK ( 0.32 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-spin-spin-1 (217 of 235) done in 6.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/NEB/regtest-3 (228 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.23 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.17 sec) LJ10_mincrawl_1.inp -0.28422293E-01 OK ( 0.98 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/SWARM/regtest-glbopt-1 (225 of 235) done in 3.00 sec >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.59 sec) w3-filter.inp -51.14051793380920 OK ( 0.91 sec) w3-filter-2.inp -78.30555080270767 OK ( 0.26 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-linearscaling (224 of 235) done in 4.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-lsroks (229 of 235) Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-lrigpw (230 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664332 OK ( 0.59 sec) 2gly_IT-NEB-res.inp 0.38518828458624 OK ( 0.56 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/NEB/regtest-3 (228 of 235) done in 2.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/FE/regtest-2 (231 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 2.55 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.03 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/FE/regtest-3 (222 of 235) done in 7.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-fftw (232 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 5.53 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.19 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-nmr-2 (219 of 235) done in 8.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/ATOM/regtest-libxc (233 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026096278 OK ( 1.56 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QMMM/QS/regtest-lrigpw (230 of 235) done in 3.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sto (234 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-lsroks O2.inp -31.43642997434283 OK ( 2.19 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-lsroks (229 of 235) done in 4.00 sec >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.25 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/ATOM/regtest-libxc (233 of 235) done in 2.00 sec Starting regression tests in /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dm-ls-scf-4 (235 of 235) >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/TAMC/regtest dimer.inp -31.336010801110682 OK ( 4.51 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/TAMC/regtest (226 of 235) done in 6.00 sec >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271142 OK ( 1.16 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-fftw (232 of 235) done in 2.00 sec >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845329 OK ( 1.19 sec) opt-1.inp -.46916008E+03 OK ( 5.46 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-optbas (223 of 235) done in 8.00 sec >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 2.84 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/FE/regtest-2 (231 of 235) done in 5.00 sec >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS C.inp -5.33863059845551 OK ( 5.54 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS (227 of 235) done in 7.00 sec >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sto H2O_t1.inp -75.65968909944462 OK ( 3.56 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-sto (234 of 235) done in 5.00 sec >>> /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902110 OK ( 0.77 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902113 OK ( 0.73 sec) H2O-dft-ls-PROOT3.inp -17.031737715849737 OK ( 0.65 sec) H2O-dft-ls-PROOT4.inp -17.031737702667687 OK ( 0.64 sec) H2O-dft-ls-PROOT5.inp -17.031737600341966 OK ( 0.72 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145989 OK ( 0.71 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145982 OK ( 0.70 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145986 OK ( 0.70 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145908 OK ( 0.70 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152427 OK ( 0.68 sec) <<< /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/tests/QS/regtest-dm-ls-scf-4 (235 of 235) done in 10.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/summary.txt regtesting location error_summary file: /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/error_summary regtesting location memory_summary file: /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48/memory_summary regtesting location output dir: /scratch/krack/rt/gnu-ssmp/TEST-Linux-x86-64-gfortran-regtest-ssmp-2019-11-29_17-46-48 regtesting location last dir: /data/user/krack/rt/gnu-ssmp/LAST-Linux-x86-64-gfortran-regtest-ssmp --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=113.29, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=29.7778, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=21.8724, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=13.989, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=9.368, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=4.58, yerr=0.0 --------------------------------- Summary -------------------------------- Number of COMPILE warns 0 Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3195 Number of NEW tests 0 Total number of tests 3195 -------------------------------------------------------------------------- Number of LEAKING tests 0 Number of memory leaks 0 -------------------------------------------------------------------------- Note, that the following leak suppressions are currently active: leak:MPIR_Find_local_and_external leak:MPIU_Find_local_and_external leak:get_next_req -------------------------------------------------------------------------- GREPME 0 0 3195 0 3195 0 Summary: correct: 3195 / 3195; 28min Status: OK -------------------------------------------------------------------------- Regtest took 1650.00 seconds. -------------------------------------------------------------------------- Fri Nov 29 18:23:02 CET 2019 *************************** testing ended ********************************