StartDate: 2019-10-17 11:02:13+00:00 CpuId: 32x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: cfb5777f8c4c1a47295f2578ce4a58ae23c634e6 CommitTime: 2019-10-16 23:27:17 +0200 CommitAuthor: rybkinjr CommitSubject: bug fix in RPA RSE Trying to pull image cp2k-toolchain-gcc6... success :-) Trying to pull image cp2k-gcc6... success :-) #################### Running Image cp2k-gcc6 #################### ========== Fetching Git Commit ========== CommitSHA: cfb5777f8c4c1a47295f2578ce4a58ae23c634e6 CommitTime: 2019-10-16 23:27:17 +0200 CommitAuthor: rybkinjr CommitSubject: bug fix in RPA RSE ========== Running Test ========== ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/ssmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version ssmp -cp2kdir ../../../ *************************** testing started ****************************** started on Thu Oct 17 11:03:00 UTC 2019 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 1 OMP_NUM_THREADS = 2 cp2k_run_prefix = cp2k_run_postfix = cp2k_prefix = /workspace/cp2k/regtesting/local/ssmp/../../..//exe/local/cp2k.ssmp cp2k_postfix = cp2k_version = ssmp dir_triplet = local job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick noreset = reset shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 --------------------------- GIT ------------------------------------------ CommitSHA: cfb5777f8c4c1a47295f2578ce4a58ae23c634e6 Commmit SHA of submodule in exts/dbcsr: 89b66a61f45d7dca69a248b05e58dcf5d580f3d7 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: 2019-10-16 23:27:17 +0200 CommitAuthor: rybkinjr CommitAuthorEmail: rybkinjr@gmail.com CommitSubject: bug fix in RPA RSE --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 65536 65536 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 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115645 115645 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = gcc CXX = g++ AR = ar -r FC = gfortran LD = gfortran # DFLAGS = -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBXC -D__SPGLIB # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only # FCDEBFLAGS = -ffree-form -std=f2008 -fimplicit-none CFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.13/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include $(DFLAGS) FCFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.13/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.13/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.13/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' LIBS = -lsymspg -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lopenblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== gfortran --version GNU Fortran (Ubuntu 6.5.0-2ubuntu1~18.04) 6.5.0 20181026 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 (Ubuntu 6.5.0-2ubuntu1~18.04) 6.5.0 20181026 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 (GNU Binutils for Ubuntu) 2.30 Copyright (C) 2018 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 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 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 2.7.15+ ----------------------- External Modules --------------------------------- DBCSR Version: 2.0.0-rc6 (2019-07-08) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=ssmp (make output is written to /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/make.out) make -j 32 ARCH=local VERSION=ssmp went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/ssmp/../../..//exe/local/cp2k.ssmp : linux-vdso.so.1 (0x00007fff71391000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007ffa1e8ab000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007ffa1e6a7000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007ffa1e488000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007ffa1e086000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007ffa1de7f000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007ffa1bbd9000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007ffa1b850000) libgfortran.so.3 => /usr/lib/x86_64-linux-gnu/libgfortran.so.3 (0x00007ffa1b51f000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007ffa1b181000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007ffa1af52000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007ffa1ad3a000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007ffa1a949000) /lib64/ld-linux-x86-64.so.2 (0x00007ffa2288a000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007ffa1a56a000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007ffa1a32a000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc xsmm spglib 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 /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/test/UNIT/libcp2k_unittest (1 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sos-mp2-lr (2 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-rpa-lr (3 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/UNIT/libcp2k_unittest (1 of 235) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mp2-lr (4 of 235) Missing file TEST_FILES_RESET in QS/regtest-xastdp ? Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-xastdp (5 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-negf (6 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-negf-fft (7 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ri-rpa-axk (8 of 235) Missing file TEST_FILES_RESET in QS/regtest-ri-rpa-rse ? Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ri-rpa-rse (9 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-hirshfeld (10 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-embed (11 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-pod (12 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-debug (13 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-diag (14 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/xTB/regtest-1 (15 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/xTB/regtest-3 (17 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/xTB/regtest-2 (16 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615058 OK ( 1.77 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.49 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.68 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.42 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.55 sec) HeH-cdft-3.inp 1.197176183546 OK ( 0.50 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-hirshfeld (10 of 235) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/xTB/regtest-4 (18 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757775048 OK ( 14.00 sec) Cubic_RPA_RSE_H2.inp -1.174786326067127 OK ( 3.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ri-rpa-rse (9 of 235) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/xTB/regtest-5 (19 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.857443585463724 OK ( 13.38 sec) H2O-sos-mp2-lr.inp -16.857441132448287 OK ( 10.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sos-mp2-lr (2 of 235) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-almo-strong (20 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563697 OK ( 1.72 sec) H2O-32-xtb-ls-2.inp -46.150675466684653 OK ( 0.43 sec) H2O-32-xtb-ls-3.inp -92.315985245115911 OK ( 0.51 sec) H2O-32-xtb-ls-4.inp -92.315984055511137 OK ( 0.79 sec) H2O-32-xtb-ls-5.inp -92.315984901303835 OK ( 1.05 sec) H2O-32-xtb-ls-6.inp -92.315984055511137 OK ( 0.80 sec) H2O-32-xtb-ls-7.inp -92.315984880742974 OK ( 0.71 sec) H2O-32-xtb-ls-8.inp -92.315984904028014 OK ( 0.83 sec) H2O-xtb-tc2-1.inp -92.315984177974656 OK ( 0.78 sec) H2O-xtb-tc2-2.inp -92.315984177975039 OK ( 0.73 sec) H2O-32-xtb-trs4.inp -46.150675498716282 OK ( 0.42 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716296 OK ( 0.48 sec) h2o_vib.inp 1465.675518 OK ( 3.61 sec) tmol.inp -41.908538858132431 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/xTB/regtest-4 (18 of 235) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-5 (21 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265914 OK ( 7.18 sec) H2O-mp2-gpw-lr.inp -16.958144318765051 OK ( 5.11 sec) H2O-ri-mp2-lr.inp -16.856159463911251 OK ( 7.46 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033291 OK ( 15.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mp2-lr (4 of 235) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Pimd/regtest-1 (22 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.841610556455631 OK ( 8.05 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018880 OK ( 6.40 sec) H2O-rpa-axk-lr.inp -16.821962587953841 OK ( 15.03 sec) H2O-rpa-cubic-lr.inp -16.857667058995773 OK ( 9.77 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482754220 OK ( 6.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-rpa-lr (3 of 235) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Pimd/regtest-2 (23 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 0.94 sec) H2O-field-gopt-lsd.inp -5.76960970105321 OK ( 4.00 sec) H2O-field.inp - OK ( 7.76 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 0.81 sec) HF-field.inp -5.62817044142931 OK ( 2.07 sec) HF-field-gopt.inp -5.66007154696196 OK ( 0.85 sec) HF-field-debug.inp - OK ( 9.54 sec) HF-dfilter-debug.inp - OK ( 5.48 sec) HF-dfield-gopt.inp -5.66113975858255 OK ( 2.38 sec) HF-dfield.inp -5.66099020967573 OK ( 0.86 sec) HF-dfield-debug.inp - OK ( 5.14 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.18 sec) HF-loc-field-gopt.inp -5.66976248317531 OK ( 1.20 sec) HF-loc-field-debug.inp - OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/xTB/regtest-2 (16 of 235) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mp2-grad (24 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.26 sec) h2o_rtp.inp -5.76549019125162 OK ( 7.13 sec) h2o_emd.inp -5.76683221361977 OK ( 3.59 sec) si8_wan.inp -14.36403406798005 OK ( 2.37 sec) si_kp.inp -14.75266668089116 OK ( 4.74 sec) tmol.inp -41.90853885813245 OK ( 1.28 sec) ch2o.inp -7.84456570305607 OK ( 0.29 sec) ch2o_print.inp -7.84456570305607 OK ( 0.49 sec) ch2o_cube.inp -7.84456570305607 OK ( 0.91 sec) ch2o_dens.inp -7.84456570305608 OK ( 2.22 sec) ch2o_loc.inp -13.55045387785754 OK ( 1.24 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.83 sec) si_print.inp -14.75266668088233 OK ( 4.83 sec) si_band.inp -14.75266668088233 OK ( 4.35 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.39 sec) graphite-stm.inp -7.91352193418517 OK ( 6.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/xTB/regtest-3 (17 of 235) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-kp-2 (25 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-negf li_chain.inp - OK ( 51.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-negf (6 of 235) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-pao-2 (26 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 0.93 sec) He2H-cdft-state-1a.inp 1.594524947125 OK ( 2.50 sec) He2H-cdft-state-1b.inp 0.515235783264 OK ( 4.73 sec) He2H-cdft-state-2a.inp 1.994632273685 OK ( 3.78 sec) He2H-cdft-state-2b.inp 1.852668458827 OK ( 2.43 sec) He2H-mixed-cdft-1.inp -6.84813719599445 OK ( 1.56 sec) He2H-mixed-cdft-2.inp -7.90368524250539 OK ( 1.42 sec) He2H-mixed-cdft-3.inp -5.78009324692530 OK ( 1.09 sec) He2H-mixed-cdft-4.inp -6.73674733903553 OK ( 7.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-5 (21 of 235) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-tddfpt-2 (27 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 59.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-negf-fft (7 of 235) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-p-efield (28 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411406318 OK ( 30.58 sec) RPA_AXK_H2O_svd.inp -17.230359328505440 OK ( 30.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ri-rpa-axk (8 of 235) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mp2-stress (29 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891785 OK ( 12.16 sec) bn.inp -50.599959228858147 OK ( 10.94 sec) BNH2-sheet.inp -13.641848381243717 OK ( 12.43 sec) FH-chain.strong.inp -98.638850796080732 OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-almo-strong (20 of 235) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ri-rpa (30 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-xastdp Ne-HF-extRI_XAS.inp RUNTIME FAIL Ne-LDA-e_range.inp 829.640328 OK ( 1.85 sec) H2O-B3LYP-full.inp 519.570612 OK ( 8.19 sec) H2O-B3LYP-full-restart.inp - OK ( 1.40 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 11.04 sec) Ne-pbc-shortrange.inp 890.347478 OK ( 5.70 sec) Ne-pbc-truncated.inp 890.773794 OK ( 6.37 sec) SiH4-PBE0-admm-pseudo.inp 146.188189 OK ( 19.68 sec) CH3-PBE-uks.inp 265.243216 OK ( 21.38 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 5.04 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 5.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-xastdp (5 of 235) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-kg (31 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.17 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.35 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.90 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.90 sec) tmol.inp -41.90853885813245 OK ( 1.08 sec) h2.inp -1.03458111733093 OK ( 0.37 sec) h2o-md.inp -185.14802701318189 OK ( 13.59 sec) h2o_str.inp -5.76547341028092 OK ( 3.94 sec) h2o-atprop.inp -185.16704903931213 OK ( 15.46 sec) h2o-atprop0.inp -187.45499307089048 OK ( 2.48 sec) si_geo.inp -14.55678348854956 OK ( 2.89 sec) si_kp.inp -14.75431646498810 OK ( 46.39 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/xTB/regtest-1 (15 of 235) done in 99.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071197 OK ( 37.39 sec) ice.inp -46.31849039679944 OK ( 12.57 sec) ice2.inp -46.30633640977950 OK ( 34.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/xTB/regtest-5 (19 of 235) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-8 (33 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846815 OK ( 2.27 sec) He2-cdft-diag-1.inp -4.526329437291813 OK ( 3.23 sec) He2-cdft-diag-2.inp -4.526329530761158 OK ( 2.98 sec) He2-mixed-cdft-diag-1.inp 444.493157682007 OK ( 2.18 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 1.99 sec) He2-mixed-cdft-diag-3.inp 444.493471275984 OK ( 1.64 sec) He2-mixed-cdft-diag-5.inp 444.493471275983 OK ( 1.89 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 1.78 sec) He2-mixed-cdft-diag-7.inp 535.869873289149 OK ( 1.89 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112971298 OK ( 3.17 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418144410 OK ( 2.94 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790043753 OK ( 2.03 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520645 OK ( 14.93 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492490 OK ( 14.46 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075423937 OK ( 19.34 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550176999 OK ( 16.92 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401495 OK ( 10.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-diag (14 of 235) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-2-3 (34 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-4 (32 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 14.36 sec) hellium-pbe-4A.inp -4.96152027219943 OK ( 27.64 sec) hellium-pbe-5A.inp -4.96149931108190 OK ( 21.70 sec) ethylene-pbe-4A.inp -26.56120428551345 OK ( 18.08 sec) furane-pbe-4A.inp -80.83277822270712 OK ( 46.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-pod (12 of 235) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sccs-3 (35 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50929431E+00 OK ( 10.99 sec) H2O_stress_numdiag_mme.inp 7.69739716E-02 OK ( 14.91 sec) H2_stress_num.inp -3.92969741E+00 OK ( 18.53 sec) H2_stress_num_mme.inp -1.10026734E+00 OK ( 13.20 sec) CH3_stress_an.inp 1.66382999E+01 OK ( 15.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mp2-stress (29 of 235) done in 76.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-debug h2o_dipole.inp 0.908927636669E+00 OK ( 10.06 sec) h2o_polar.inp 0.164538039001E+02 OK ( 12.81 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 8.21 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 11.39 sec) h2o_gga.inp 0.163373158129E+02 OK ( 30.51 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 36.31 sec) h2o_lri.inp 0.216331204551E+02 OK ( 30.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-debug (13 of 235) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-5 (36 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hfx (37 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895255 OK ( 12.66 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890011 OK ( 14.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sccs-3 (35 of 235) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hfx-2 (38 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159456011 OK ( 14.78 sec) H2O_grad_gpw.inp -16.990049471172604 OK ( 14.38 sec) H2_H2_no_freeHFX.inp -2.307711033963859 OK ( 8.73 sec) O2_dyn.inp -31.519145469519430 OK ( 9.54 sec) O2_dyn_mme.inp 0.50585916 OK ( 15.93 sec) CH_dyn_screen.inp -5.700371305163949 OK ( 13.97 sec) MOM_MP2_geoopt.inp -13.969021671898329 OK ( 12.39 sec) H2O_MD_mme.inp -17.056807611794614 OK ( 22.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mp2-grad (24 of 235) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-7-1 (39 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376190 OK ( 9.22 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244190 OK ( 8.39 sec) RI_RPA_CH3.inp -7.415612316023353 OK ( 12.15 sec) RI_RPA_H2O_SYRK.inp -17.145691221376183 OK ( 9.63 sec) RI_RPA_minimax_H_atom.inp -0.510122901484682 OK ( 3.92 sec) RI_RPA_H2O_minimax.inp -17.145691263471388 OK ( 9.91 sec) RI_RPA_H2O_PBE0.inp -17.122863632433713 OK ( 11.13 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055703 OK ( 14.47 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745398 OK ( 4.71 sec) RI_RPA_H2O_svd.inp -17.145632690184993 OK ( 9.29 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844335 OK ( 7.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ri-rpa (30 of 235) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mom-2 (40 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380188 OK ( 1.30 sec) H2O-sl.inp -16.68704759380182 OK ( 2.11 sec) H2O-lsd-c.inp -16.68704759380189 OK ( 1.82 sec) H2O-lsd-sl.inp -16.68704759380182 OK ( 2.37 sec) H2O-lsd-c_ic.inp -16.68704759380189 OK ( 1.64 sec) H2O-lsd-sl_ic.inp -16.68704759380182 OK ( 2.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hfx-2 (38 of 235) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gw (41 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861226 OK ( 2.37 sec) H2O-field-gopt-lsd.inp -16.84348812830098 OK ( 4.57 sec) H2O-field.inp -15.90320150373306 OK ( 0.77 sec) H2O-field-lsd.inp -15.92914916395205 OK ( 2.08 sec) HF-field.inp -24.70767796237124 OK ( 5.49 sec) HF-field-gopt.inp -24.70292863028876 OK ( 14.19 sec) HF-field-debug.inp - OK ( 25.20 sec) HF-dfilter-debug.inp - OK ( 16.09 sec) HF-dfield-gopt.inp -24.70417205608728 OK ( 10.32 sec) HF-dfield.inp -24.70404339826421 OK ( 4.81 sec) HF-dfield-debug.inp - OK ( 22.97 sec) HF-loc-field.inp -24.70412191165737 OK ( 5.31 sec) HF-loc-field-gopt.inp -24.72100063320904 OK ( 15.56 sec) HF-loc-field-debug.inp - OK ( 11.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-p-efield (28 of 235) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-rel (42 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385556261 OK ( 15.73 sec) H2O_H2_pbe_mp2.inp -18.317851247001180 OK ( 21.77 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670576505 OK ( 9.38 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805907884 OK ( 59.99 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711926 OK ( 9.79 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558195 OK ( 9.59 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 16.48 sec) H2O_H2_pbe_grid.inp -18.324624975506179 OK ( 15.44 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387294 OK ( 7.71 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378215 OK ( 8.17 sec) H_H_given_embed.inp -0.490806789474798 OK ( 3.09 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016766428 OK ( 26.06 sec) H2O_H2_pbe_FAB.inp -18.382658543410155 OK ( 21.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-embed (11 of 235) done in 230.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-admm-qps (43 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326306 OK ( 2.65 sec) H2O_pao_exp.inp -17.202700832965434 OK ( 9.49 sec) H2O_pao_fock.inp -17.202700809205798 OK ( 19.96 sec) H2O_pao_rotinv.inp -17.202692125270666 OK ( 41.66 sec) H2O_pao_eq_prim.inp -17.202700829851942 OK ( 0.79 sec) H2O_pao_gth.inp -17.202684748184886 OK ( 21.08 sec) H2O_pao_exp_cluster.inp -17.202700830164307 OK ( 0.97 sec) H2O_pao_exp_cluster_sp.inp -17.202701914423074 OK ( 0.81 sec) H2O_pao_exp_sp.inp -17.202700151613666 OK ( 0.79 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 18.70 sec) H2O_pao_exp_hybrid.inp -17.202700830084275 OK ( 3.65 sec) H2O_pao_fock_hybrid.inp -17.202700806798703 OK ( 6.45 sec) H2O_pao_rotinv_hybrid.inp -17.202694071873893 OK ( 15.48 sec) H2O_pao_gth_hybrid.inp -17.202681595944735 OK ( 1.99 sec) H2O_ref2.inp -17.202822380853700 OK ( 2.23 sec) H2O_pao_rotinv_restart.inp -17.202811345561713 OK ( 1.66 sec) H2O_pao_check_grad.inp - OK ( 10.40 sec) H2O_pao_mixing.inp -17.204697953022389 OK ( 12.45 sec) H2O_pao_minimal.inp -17.140031230468164 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-pao-2 (26 of 235) done in 181.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sccs-1 (44 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 4.69 sec) hcn_ts_r.inp 0.0841824084 OK ( 4.67 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 4.21 sec) hcn_ts_fix_e.inp -0.0641024113 OK ( 9.38 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 9.14 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 8.27 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 8.38 sec) hcn_md.inp -16.50121471893115 OK ( 5.20 sec) hcn_meta_coord.inp -16.65113632018279 OK ( 4.92 sec) hcn_meta_chaincoord.inp -16.64019903523835 OK ( 6.48 sec) hcn_meta_chaincoord_kind.inp -16.64019903523830 OK ( 6.30 sec) H2O_meta_pop.inp -17.15519748469732 OK ( 5.75 sec) H2O_meta_langevin.inp -17.16840571534227 OK ( 8.26 sec) Au13ico_mtd.inp -433.32355790138467 OK ( 10.56 sec) Au12_rmsd_AB_mtd.inp -397.79481882168801 OK ( 7.25 sec) Au12_rmsd_A_mtd.inp -397.77606915973792 OK ( 7.46 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 5.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-2-3 (34 of 235) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-kp-1 (45 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646945 OK ( 3.31 sec) si8_kerker.inp -31.15224294850919 OK ( 3.22 sec) si8_pulay.inp -31.16058546016079 OK ( 3.27 sec) si8_broy.inp -31.14863007616836 OK ( 3.29 sec) si8_pulay_md.inp -31.16148751725107 OK ( 12.54 sec) si8_pulay_skip.inp -31.16145405088853 OK ( 5.53 sec) si8_pulay_reduce.inp -31.16058546016090 OK ( 3.24 sec) si8_pulay_restore.inp -31.16058546016097 OK ( 3.26 sec) si8_pulay_inverse.inp -31.16058546016154 OK ( 3.05 sec) si8_pulay_inv_dbcsr.inp -31.16058546015899 OK ( 3.23 sec) si8_pulay_off.inp -33.01431207828537 OK ( 3.35 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982244 OK ( 3.19 sec) si8_pulay_mocubes.inp -31.16058546016075 OK ( 3.35 sec) si7c_kerker_test4.inp -32.89092890918082 OK ( 4.17 sec) si7c_kerker_test4_nopmix.inp -32.96309487108208 OK ( 3.72 sec) si7c_pulay_gapw.inp -32.83710556023740 OK ( 5.01 sec) si7c_broy_gapw.inp -32.76991775855265 OK ( 5.64 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205780 OK ( 6.89 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736452 OK ( 1.37 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871441 OK ( 7.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-5 (36 of 235) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-kp-3 (46 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.52 sec) si8_broy_stm.inp -30.92831595105486 OK ( 3.54 sec) si8_broy_wc.inp 1902.3465991311 OK ( 2.73 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 2.92 sec) si8_broy_wc_crazy_ene.inp 154.1072048902 OK ( 3.48 sec) si8_broy_dav_t300.inp -30.97124289401062 OK ( 3.71 sec) si8_broy_dav_t300_r.inp -31.06536104799912 OK ( 5.03 sec) si8_broy_dav_t5000_r.inp -31.15851463919071 OK ( 3.15 sec) si8_broy_dav_t300_lsd.inp -30.97300207092912 OK ( 6.58 sec) si8_broy_std_md.inp -31.06548770704131 OK ( 9.43 sec) si8_broy_dav_md.inp -31.07283550679438 OK ( 8.62 sec) si8_broy_davsparse_md.inp -31.06607603272764 OK ( 8.09 sec) si8_broy_ch.inp -30.95911274380948 OK ( 6.51 sec) mao_1.inp -34.30168601782057 OK ( 11.90 sec) mao_2.inp -34.30168601782032 OK ( 12.71 sec) mao_3.inp -34.30168601782051 OK ( 12.64 sec) mao_4.inp -16.76483187199736 OK ( 11.93 sec) mao_5.inp -17.15424637319673 OK ( 3.65 sec) local_energy.inp -34.30165995964956 OK ( 4.11 sec) local_stress.inp -31.06560242710608 OK ( 9.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-8 (33 of 235) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-slab (47 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 31.10 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21231 OK ( 28.04 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 35.56 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18879 OK ( 27.53 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 29.08 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 23.57 sec) no_pbe_uks_d_tddfpt.inp 0.27364 OK ( 17.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-tddfpt-2 (27 of 235) done in 195.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/ATOM/regtest-pseudo (48 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258753 OK ( 12.67 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454364 OK ( 15.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sccs-1 (44 of 235) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/DFTB/regtest-scc (49 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-kg H2_MD.inp -3.154884766605242 OK ( 14.04 sec) H2_MD-2.inp -3.154887172198674 OK ( 11.21 sec) H2_MD-3.inp -2.128219656022976 OK ( 7.40 sec) H2-libxc.inp -3.045352311648390 OK ( 1.25 sec) H2-libxc-ot.inp -3.045352311439546 OK ( 2.45 sec) H2-libxc-diag.inp -3.045352311652288 OK ( 2.40 sec) geo-phase-1.inp -2.229629661107356 OK ( 17.92 sec) geo-phase-2.inp - OK ( 0.13 sec) H2_KG-1.inp -3.085715086489011 OK ( 0.88 sec) H2_KG-2.inp -3.226998642082762 OK ( 3.27 sec) H2_H2O-xcLC.inp -18.143825547885847 OK ( 1.09 sec) H2_H2O-xcLLP.inp -18.143534964747051 OK ( 1.22 sec) H2_H2O-xcPW86.inp -18.143043340247036 OK ( 1.05 sec) H2_H2O-xcPW91.inp -18.142668216945410 OK ( 1.07 sec) H2_H2O-xcT92.inp -18.143724634599991 OK ( 0.95 sec) H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 1.13 sec) H2_H2O_ks.inp -18.130229622911163 OK ( 1.79 sec) H2_H2O_lsks.inp -18.130225854904946 OK ( 1.50 sec) H2_H2O_ec.inp -18.4641086282 OK ( 2.89 sec) H2_H2O_ecprim.inp -18.4071025433 OK ( 2.60 sec) 2H2O_ecmao.inp -34.0838901711 OK ( 11.66 sec) 2H2O_ecmao2.inp -34.5024586833 OK ( 61.10 sec) H2-none.inp -3.359680154313764 OK ( 1.92 sec) H2_H2O-vdW.inp -18.149003390914356 OK ( 1.12 sec) H2_H2O-lri.inp 0.00011458 OK ( 5.49 sec) H2_H2O-kglri.inp -18.315743005255509 OK ( 5.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-kg (31 of 235) done in 173.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/DFTB/regtest-scc-2 (50 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-kp-3 cc1.inp -45.38964266770498 OK ( 29.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-kp-3 (46 of 235) done in 31.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 41.62 sec) Ar_2.inp -1055.79170847234809 OK ( 4.71 sec) Ar_3.inp -1055.30526447110992 OK ( 3.95 sec) Al_1_4.inp -8.27931596226322 OK ( 23.86 sec) H_sym.inp - OK ( 1.58 sec) cc1.inp -45.64761389790397 OK ( 29.07 sec) cc2.inp -46.03625569798457 OK ( 28.93 sec) C_bs.inp -11.26359819449280 OK ( 2.29 sec) C_band1.inp -45.08915810859660 OK ( 11.11 sec) C_band2.inp -45.08915810859659 OK ( 9.83 sec) C_band3.inp -45.08903830930096 OK ( 10.91 sec) ccn1.inp 12.8455 OK ( 8.03 sec) ccn2.inp 12.8456 OK ( 12.63 sec) ccn3.inp 3.7586 OK ( 3.94 sec) ccn4.inp 3.7586 OK ( 6.53 sec) cc2_lri.inp -55.63725190932769 OK ( 17.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-kp-2 (25 of 235) done in 223.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-3 (51 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ot (52 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092142638413122 OK ( 11.93 sec) G0W0_H2O_PBE_ev_sc.inp -17.052375554347794 OK ( 13.13 sec) G0W0_OH_PBE_ev_sc.inp -16.414924714796868 OK ( 16.19 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.112415607687046 OK ( 13.07 sec) G0W0_H2O_PBE_periodic.inp -17.143194694019783 OK ( 12.79 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 9.40 sec) G0W0_OH_PBE_ev_sc_svd.inp -16.414906390687261 OK ( 14.25 sec) G0W0_H2O_PBE_ev_sc_RI_HFX_svd.inp -13.112371113800961 OK ( 10.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gw (41 of 235) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-1 (53 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885577 OK ( 1.59 sec) H2O-6.inp -17.14603641576941 OK ( 0.41 sec) H2-geo-1.inp -0.58531808516873 OK ( 0.80 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.48 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.33 sec) H2-geo-4.inp -1.09108573590440 OK ( 5.12 sec) H2-geo-5.inp -1.15154865141104 OK ( 16.27 sec) Cu.inp -64.51883502592331 OK ( 0.97 sec) H2O-debug-1.inp -8.12084591824418 OK ( 2.31 sec) H2O-debug-2.inp -16.00183627256370 OK ( 1.00 sec) H2O-debug-3.inp -15.74262975087414 OK ( 0.64 sec) H2O-debug-4.inp -15.74262975087414 OK ( 0.74 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 6.51 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 14.53 sec) H2O-debug-7.inp -34.01122049553688 OK ( 12.21 sec) C2H4-meta.inp -14.34735860769280 OK ( 1.07 sec) test-pdb.inp -115.77996962493094 OK ( 3.88 sec) H2O+SC.inp - OK ( 2.02 sec) spin_restraint.inp -4.63868802467364 OK ( 3.13 sec) H2O-meta_g.inp -17.16168353864565 OK ( 4.26 sec) H2O-meta_hydro.inp -77.65379785725587 OK ( 4.52 sec) H2O-7.inp -17.14737299477587 OK ( 1.84 sec) H2O_wavelet_free.inp -16.59417144697733 OK ( 1.52 sec) H2O_wavelet_free2.inp -16.58217277102577 OK ( 1.49 sec) H2O_wavelet_XZ.inp -16.58705134777258 OK ( 1.09 sec) NO2-EFG-1.inp 0.2895206349786186E+00 OK ( 0.99 sec) H2O-8.inp -16.99998002341023 OK ( 1.03 sec) H2O-9.inp -17.16151288983608 OK ( 5.51 sec) H.inp -0.40345508311902 OK ( 0.94 sec) basis_none_1.inp -17.10569678703727 OK ( 13.04 sec) basis_none_2.inp -17.11076726662862 OK ( 10.21 sec) cell-1.inp -21.0495583581 OK ( 0.85 sec) cell-2.inp -21.0496558677 OK ( 0.82 sec) He3_multi_ddapc.inp -7.33496693776498 OK ( 1.42 sec) N.inp -9.66927782045851 OK ( 0.62 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.72 sec) h2o-otdiag.inp -17.09951347001304 OK ( 2.15 sec) h2o-diag.inp -16.10105776220370 OK ( 0.42 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 0.79 sec) h2o-otdiag-lsd.inp -12.43939517292088 OK ( 2.52 sec) H2O-extpot.inp -17.140002715561561 OK ( 5.57 sec) H-extpot.inp 0.367583149161544 OK ( 2.32 sec) H2O-analytic_vee.inp -17.165089831978857 OK ( 7.52 sec) H2O-read_cube.inp -17.165069594465507 OK ( 2.72 sec) 2H2O_meta_welltemp.inp -34.16302155141445 OK ( 2.46 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 1.64 sec) H2O-gapw.inp -17.13880431623737 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-4 (32 of 235) done in 174.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ps-implicit-2-1 (54 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089174 OK ( 2.75 sec) H2O-hfx-2.inp -75.88215405089176 OK ( 2.50 sec) H2O-hfx-3.inp -75.90339016479437 OK ( 2.02 sec) CH-hfx-md.inp -0.382647034596E+02 OK ( 6.45 sec) CH-hfx-md-2.inp -0.382647034599E+02 OK ( 6.73 sec) H2O_pw.inp -3.7204188635 OK ( 4.00 sec) 4H2O-disk.inp -301.75610704460655 OK ( 6.92 sec) 4H2O-mix-disk-ram.inp -301.75610704460757 OK ( 6.56 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704460740 OK ( 16.89 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 16.49 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 11.40 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 11.28 sec) H2O-hfx-atprop.inp -16.95511512921176 OK ( 2.49 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.73 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 4.90 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496521 OK ( 5.48 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.24 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 13.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hfx (37 of 235) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-rtp-3 (55 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 20.57 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504248 OK ( 20.21 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144971 OK ( 24.80 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 30.81 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152200 OK ( 26.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mom-2 (40 of 235) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dft-vdw-corr-3 (56 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.01 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.00 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.35 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.91 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.50 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.26 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.31 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.45 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.12 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.42 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.41 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.88 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.14 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.15 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.99 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.01 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.30 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.19 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.78 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.20 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.37 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.33 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.08 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.01 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.00 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.06 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.19 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.94 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.11 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.16 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.29 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.32 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.26 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.20 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.44 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.68 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.61 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.19 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 4.99 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.49 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 8.47 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.45 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.64 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.16 sec) UO2-4x4x4-core-shell-debug.inp 0.0000137983 OK ( 2.37 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.19 sec) UO2-4x4x4-autofit.inp -948.240950200300176 OK ( 1.56 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.11 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.37 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.26 sec) UO2-2x2x2-coord-1.inp -77.461096471996413 OK ( 0.19 sec) UO2-2x2x2-coord-2.inp -77.461096471996399 OK ( 0.21 sec) UO2-2x2x2-coord-3.inp -77.461096471996385 OK ( 0.17 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420373 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-7-1 (39 of 235) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-opt (57 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-rel h2o-1.inp -75.93975427735734 OK ( 5.75 sec) h2o-2.inp -75.93978939363718 OK ( 5.62 sec) h2o-3.inp -75.94409355383695 OK ( 18.38 sec) h2o-4.inp -75.95928403990354 OK ( 18.62 sec) h2o-5.inp -75.51398967200575 OK ( 18.32 sec) Hg_rel.inp -19596.66535614695022 OK ( 41.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-rel (42 of 235) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hfx-block (58 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 42.48 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 43.85 sec) w512_pint_nose.inp 9.5780711530210034 OK ( 2.93 sec) w512_pint_gle.inp -3.5646497002021849 OK ( 3.59 sec) w512_pint_pile.inp 3.1079980573536208 OK ( 5.48 sec) w512_pint_piglet.inp 218.99114652708658 OK ( 33.25 sec) w512_pint_qtb_fp0.inp 3.1097152626524212 OK ( 5.96 sec) w512_pint_qtb_fp1.inp 3.1102704018036125 OK ( 5.92 sec) w512_pint_qtb_fp1-1.restart 8.5170440538051864 OK ( 6.71 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.70 sec) he32_density.inp -6.8432379611996024E-005 OK ( 10.86 sec) he32_only_worm.inp -7.1964673900364227E-005 OK ( 26.53 sec) he32_only_worm_restart.inp -7.0863224005139337E-005 OK ( 10.20 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 30.30 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 29.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Pimd/regtest-2 (23 of 235) done in 280.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ls-rtp (59 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 20.39 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 20.17 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 20.45 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 20.01 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 18.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-slab (47 of 235) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/SE/regtest-force-mixing (60 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-kp-1 c_1.inp -45.10384660417797 OK ( 8.63 sec) c_2.inp -45.68042106170797 OK ( 19.90 sec) c_3.inp -45.66762356228009 OK ( 11.12 sec) c_4.inp -45.66762356228013 OK ( 11.31 sec) c_5.inp -46.02680478900346 OK ( 7.09 sec) c_6.inp -45.65758013574599 OK ( 7.25 sec) c_gapw.inp -302.06260708401169 OK ( 16.64 sec) c_gapwxc.inp -45.66746891705028 OK ( 15.20 sec) cn_1.inp -49.27303752713478 OK ( 14.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-kp-1 (45 of 235) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-xc (61 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083291514 OK ( 9.67 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083157065 OK ( 28.81 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.72 sec) H2O-ADMMS.inp -16.85334183947310 OK ( 3.71 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905329 OK ( 30.72 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257182 OK ( 42.41 sec) O2-triplett-ADMMS.inp -31.21968910684895 OK ( 8.28 sec) H2O-ADMMS-OPTX.inp -16.85655784132829 OK ( 3.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-admm-qps (43 of 235) done in 133.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.23 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629502E-002 OK ( 0.27 sec) h2o_pint_qs_nve.inp -17.137404051108668 OK ( 11.18 sec) h2o_pint_qs_nose.inp -17.129537082523932 OK ( 10.04 sec) h2o_pint_qs_nose_restart.inp -17.129536882869257 OK ( 12.88 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.21 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.30 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.17 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.14 sec) he32_only.inp -6.8432379611996024E-005 OK ( 54.41 sec) he32_only_restart.inp -6.9355037438371308E-005 OK ( 50.91 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 49.40 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 50.23 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 48.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Pimd/regtest-1 (22 of 235) done in 325.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hfx-wfn-fitting (62 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-tddfpt (63 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ot C2H4-init.inp -12.67942274233263 OK ( 0.48 sec) C2H4.inp -13.40449179372097 OK ( 2.04 sec) He2_ddapc_constraint.inp -5.12409717641066 OK ( 2.23 sec) He2_ddapc_constraint-2.inp -45.93890995818268 OK ( 2.45 sec) He2_ddapc_constraint-3.inp -6.83736408170802 OK ( 2.90 sec) He2_none.inp -5.14307655580282 OK ( 1.18 sec) He2_none_full_all.inp -5.14633419449010 OK ( 2.81 sec) He2_none_full_single.inp -5.14635296460517 OK ( 2.57 sec) He2_none_full_inverse.inp -5.14635321506145 OK ( 2.66 sec) He2_lumos.inp - OK ( 6.99 sec) H2O-geo-ot-evals.inp -16.79779859561404 OK ( 1.41 sec) H2O-geo-ot-mols.inp -33.56384349082026 OK ( 2.62 sec) H2O-geo-ot-pdos.inp -17.11010057083331 OK ( 4.05 sec) H2O-geo-pdos.inp -17.11090886162137 OK ( 3.19 sec) H2O-geo-pdos_comp.inp -17.11090886166302 OK ( 4.99 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083329 OK ( 5.93 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 6.02 sec) H2O-geo-ot-lumo-all.inp -17.08951226957503 OK ( 4.68 sec) sic_ddapc_rt.inp -13.49756230180676 OK ( 1.58 sec) He2_ddapc_constraint-4.inp -5.11306984458370 OK ( 2.45 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 9.51 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 5.24 sec) sic_energy.inp -16.68885651350376 OK ( 0.76 sec) C2H4-elf.inp -13.40989428665442 OK ( 1.71 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.24 sec) He_a_xz.inp -2.79892418663782 OK ( 0.32 sec) He_a_yz.inp -2.79892418663782 OK ( 0.35 sec) He_a_xy.inp -2.79892418663782 OK ( 0.21 sec) He_a_x.inp -2.79893091482718 OK ( 0.56 sec) He_a_y.inp -2.79893091482718 OK ( 0.33 sec) He_a_z.inp -2.79893091482718 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ot (52 of 235) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-libxc (64 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945006 OK ( 0.89 sec) NO2_lsd.inp -41.80953286582598 OK ( 2.08 sec) Ar-2.inp -21.04944232945006 OK ( 0.97 sec) Ar-3.inp -21.04610871679239 OK ( 0.43 sec) H2O_tddfpt.inp - OK ( 3.49 sec) H2O-tddfpt-saop.inp -17.25120086999036 OK ( 7.40 sec) Ar-4.inp -21.02354170107187 OK ( 1.27 sec) Ar-5.inp -20.99356122928001 OK ( 0.61 sec) pyridine.inp -57.88808977114640 OK ( 1.65 sec) Ar-12.inp -20.98454527375585 OK ( 0.21 sec) Ar-6.inp -63.10192148105189 OK ( 0.51 sec) Ar-7.inp -63.10192148105187 OK ( 0.41 sec) Ar-8.inp -63.10192148105187 OK ( 0.46 sec) Ar-9.inp -63.29915444324062 OK ( 0.81 sec) Ar-10.inp -63.29916456439324 OK ( 0.80 sec) Ar-11.inp -63.29916456439325 OK ( 0.67 sec) Ar-13.inp -21.19887771998746 OK ( 1.79 sec) K2.inp -0.37652979291129 OK ( 1.43 sec) H2.inp -1.06345574964568 OK ( 0.37 sec) H2O-geoopt.inp -17.15265558923485 OK ( 1.56 sec) H2O-fixed.inp -17.15247383311389 OK ( 1.61 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.60 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.51 sec) H2-inpp.inp - OK ( 0.40 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.54 sec) core_pp_1.inp -17.06757316657722 OK ( 0.38 sec) core_pp_2.inp -16.52445511125475 OK ( 0.52 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.08 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.46 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.33 sec) H2O-none.inp -17.64549062021284 OK ( 0.31 sec) H2O-noheader.inp -17.64549062021284 OK ( 0.21 sec) h4.t1.inp -2.09271001057167 OK ( 0.50 sec) h4.t2.inp -1.16908577342979 OK ( 0.50 sec) h4.t3.inp -2.02728809228231 OK ( 0.49 sec) h4.t4.inp 2.20545334176725 OK ( 0.53 sec) h4.t5.inp -2.09271001057167 OK ( 0.39 sec) h2.t1.inp -1.13667556231480 OK ( 5.00 sec) h2.t2.inp -1.13667556231480 OK ( 4.47 sec) Li2-0-SCF-PBE.inp -3.49794779473779 OK ( 19.10 sec) Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 0.72 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.81 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.68 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 1.03 sec) Ne_debug.inp -34.33457110273915 OK ( 2.91 sec) ghost_md.inp 0.00000000000000 OK ( 2.34 sec) hf.inp -19.51410572421856 OK ( 0.31 sec) He_PBE.inp -1.14398524502663 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-1 (53 of 235) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ps-implicit-2-2 (65 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.64 sec) base2.inp -4.08611630192434 OK ( 3.76 sec) base3.inp -4.08519715577319 OK ( 7.03 sec) str1.inp -4.08612900850098 OK ( 7.58 sec) str2.inp -32.67544573650540 OK ( 44.68 sec) str3.inp -4.08521550626912 OK ( 42.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/DFTB/regtest-scc-2 (50 of 235) done in 109.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673131 OK ( 31.50 sec) H2plus2_implicit_md.inp -0.480570779543833 OK ( 24.29 sec) Hplus_dbl_cstr_md.inp -0.240556884150051 OK ( 11.77 sec) H2O_dbl_cstr_otcg.inp -17.21985837788911 OK ( 15.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ps-implicit-2-1 (54 of 235) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-6-2 (67 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.70 sec) H+.TI.inp 0.01842623370778 OK ( 0.84 sec) He2H-.inp -0.64219584509871 OK ( 0.72 sec) H+-bloechl.inp 0.01842328533384 OK ( 0.41 sec) He2H-bloechl-md.inp -0.53855807719803 OK ( 0.80 sec) He2H-bloechl.inp -0.33998448719899 OK ( 0.40 sec) H2O-bloechl.inp -17.15579833538241 OK ( 2.67 sec) H2O-bloechl-Spl.inp -17.15578542659981 OK ( 2.80 sec) H2O-bloechl-restraint.inp -17.14839328274874 OK ( 3.40 sec) CN.inp 0.751382 OK ( 0.61 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 2.37 sec) 2H2O_bsse.inp -0.000221 OK ( 1.45 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.09 sec) 3H2O_bsse.inp -1.271091 OK ( 3.22 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 3.10 sec) OH-H2O-bsse.inp -0.112213 OK ( 7.00 sec) H2O-langevin-1.inp -17.14549194477158 OK ( 1.21 sec) H2O-langevin-2.inp -17.14566019283182 OK ( 0.75 sec) H2O-ref-1.inp -17.14023455321827 OK ( 1.28 sec) H2O-ref-2.inp -17.14023455852142 OK ( 0.71 sec) H2O-ata.inp -17.14619644954591 OK ( 0.89 sec) CN-lowdin.inp 1.000000 OK ( 0.53 sec) H-ROKS.inp -0.47437344090953 OK ( 0.74 sec) N-ROKS.inp -9.72861898224371 OK ( 0.97 sec) O2-ROKS.inp -31.86289250210089 OK ( 2.95 sec) H+solv1.inp -0.10460403923647 OK ( 2.48 sec) H2O-solv.inp -14.76967241572260 OK ( 2.20 sec) H2O-solv2.inp -14.76967241572262 OK ( 3.29 sec) H2O-xc_none.inp -13.34544335665427 OK ( 1.73 sec) dynamics.inp -15.53408184175687 OK ( 0.70 sec) CH3OH.inp - OK ( 0.96 sec) rsgrid-dist-2.inp -17.15330028497962 OK ( 2.55 sec) rsgrid-dist-3.inp -16.47649111001164 OK ( 2.00 sec) dynamics-2.inp -17.19699427513456 OK ( 2.76 sec) ghost_overlap.inp -17.10554013166124 OK ( 1.80 sec) ghost_overlap_vdw.inp -17.10561530236845 OK ( 1.88 sec) NO2-mulliken.inp 1.000000 OK ( 2.52 sec) NO2-lowdin.inp 1.000000 OK ( 2.50 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046759 OK ( 0.98 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235402 OK ( 6.50 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571113 OK ( 14.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-3 (51 of 235) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-1 (66 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 4.43 sec) wfn_mix_1.inp -16.04727317022468 OK ( 2.05 sec) wfn_mix_2.inp -17.19408422718461 OK ( 8.62 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 6.06 sec) wfn_mix_loc-1.inp -16.86459883778830 OK ( 3.37 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 6.44 sec) wfn_mix_loc_mark-1.inp -16.75084004876526 OK ( 2.05 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 6.29 sec) H2O-delta-01.inp -16.81088193410584 OK ( 12.05 sec) H2O-delta-02.inp -17.17819891050733 OK ( 4.82 sec) H2O-delta-03.inp -16.81088185881394 OK ( 10.74 sec) H2O-delta-04.inp -17.17819854564469 OK ( 4.99 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 6.99 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 3.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-rtp-3 (55 of 235) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-lvlshift (69 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-12 (68 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863473 OK ( 5.94 sec) argon06.inp -85.19494678034606 OK ( 3.06 sec) argon07.inp -85.02985035983622 OK ( 6.99 sec) argon08.inp -85.02799062154801 OK ( 6.81 sec) argon09.inp -85.03363749232176 OK ( 3.62 sec) argon10.inp -85.03362446785528 OK ( 3.89 sec) argon11.inp -84.67837136853495 OK ( 7.81 sec) argon12.inp -84.67843111943689 OK ( 10.02 sec) argon13.inp -84.82011747019179 OK ( 5.75 sec) argon14.inp -84.69943317947251 OK ( 3.50 sec) argon-beef.inp -42.46387625350550 OK ( 12.29 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.34 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.82 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 7.09 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dft-vdw-corr-3 (56 of 235) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-plus_u (70 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543682 OK ( 0.59 sec) geo_opt_cg_2pnt.inp -35.282422123859696 OK ( 0.43 sec) geo_opt_cg_fit.inp -35.282422125840043 OK ( 0.99 sec) geo_opt_cg_gold.inp -35.282422125930857 OK ( 0.85 sec) geo_opt_lbfgs.inp -35.282422125160863 OK ( 0.26 sec) cell_opt_direct_bfgs.inp -35.644084205321519 OK ( 0.83 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340825 OK ( 0.91 sec) cell_opt_direct_cg_gold.inp -35.644084195146711 OK ( 2.59 sec) cell_opt_direct_lbfgs.inp -35.644084204263258 OK ( 0.60 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653784 OK ( 3.46 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151295345 OK ( 1.62 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203936941 OK ( 3.82 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204238474 OK ( 3.22 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084196160748 OK ( 1.23 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 0.69 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241979 OK ( 0.47 sec) cs_geo_opt_cg_fit.inp -34.165775838192324 OK ( 1.37 sec) cs_geo_opt_cg_gold.inp -34.165775835825762 OK ( 1.36 sec) cs_geo_opt_lbfgs.inp -34.165775670048298 OK ( 0.59 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233477 OK ( 1.04 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049020 OK ( 0.86 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869390464 OK ( 3.34 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212213 OK ( 0.41 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767926 OK ( 1.67 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395304995377 OK ( 1.27 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859426431 OK ( 2.22 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865695720 OK ( 1.64 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395790898336 OK ( 0.93 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266668 OK ( 0.48 sec) cell_sym_cubic.inp -129.122479139007567 OK ( 2.58 sec) cell_sym_hexagonal.inp -129.052065320390938 OK ( 3.21 sec) cell_sym_monoclinic.inp -129.286370346289630 OK ( 2.98 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702777595 OK ( 2.79 sec) cell_sym_none.inp -129.286370264604670 OK ( 3.23 sec) cell_sym_orthorhombic.inp -129.286369452686529 OK ( 2.71 sec) cell_sym_rhombohedral.inp -129.034371050820880 OK ( 2.19 sec) cell_sym_tetragonal_ab.inp -129.236924429634627 OK ( 2.67 sec) cell_sym_tetragonal_ac.inp -129.221951273452675 OK ( 2.96 sec) cell_sym_tetragonal_bc.inp -129.123186086822699 OK ( 2.05 sec) cell_sym_tetragonal.inp -129.236924479152549 OK ( 2.63 sec) cell_sym_triclinic.inp -129.286370390732685 OK ( 3.02 sec) cell_opt_constraint_none.inp -1210.562919201842078 OK ( 1.46 sec) cell_opt_constraint_xy.inp -1210.460826328394205 OK ( 1.98 sec) cell_opt_constraint_z.inp -1210.524637046916268 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-opt (57 of 235) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ps-implicit-1-3 (71 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498957 OK ( 19.67 sec) H-B3LYP-q1.inp 2.5421525801 OK ( 18.44 sec) O-B97-q6.inp 0.0006817005 OK ( 18.79 sec) O-PBE0-q6.inp 2055.4451916860 OK ( 31.48 sec) O_KG.inp 0.9385716530E-01 OK ( 0.17 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.27 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.65 sec) C_nlcc_3.inp 21.5218938584 OK ( 7.24 sec) C_nlcc_4.inp 1226.0179739634 OK ( 40.67 sec) upf1.inp -5.352864657647 OK ( 0.80 sec) upf2.inp -5.363886120382 OK ( 0.87 sec) ecp1.inp -5.362932801635 OK ( 0.13 sec) ecp2.inp -5.362932801635 OK ( 0.09 sec) ecp3.inp -14.882766372377 OK ( 0.12 sec) C_basis1.inp -37.747721651890 OK ( 0.32 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.38 sec) C_grb.inp -5.360945665362 OK ( 0.49 sec) Li_NLCC.inp 0.5527955347 OK ( 2.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/ATOM/regtest-pseudo (48 of 235) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-admm-4 (72 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.25 sec) ch2o-2.inp -5.75087368892707 OK ( 0.12 sec) ch2o-3.inp -5.75463060809440 OK ( 0.35 sec) H+.inp 0.23499952945092 OK ( 0.67 sec) ch2o-4.inp -5.75087369849491 OK ( 0.35 sec) ch2o-5.inp -5.75463063389096 OK ( 1.10 sec) ch2o.inp -5.75087391751537 OK ( 0.11 sec) ch2o-r.inp -5.75087391754637 OK ( 0.10 sec) ch2o-p.inp -5.75087391754637 OK ( 0.11 sec) co.inp -5.04980895105760 OK ( 0.10 sec) h2o-1.inp -130.55701160134777 OK ( 3.02 sec) h2o-2.inp -130.54671457542989 OK ( 2.30 sec) h2o-3.inp -130.53135445145841 OK ( 2.45 sec) h2o-4.inp -130.55701202522681 OK ( 3.07 sec) h2o.inp -130.41378131485675 OK ( 1.22 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.78 sec) ch2o-ot1.inp -5.75817760657274 OK ( 0.18 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.18 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.21 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.18 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.18 sec) h2o-5.inp -130.55701160134777 OK ( 3.36 sec) test-lsd.inp -5.75878702495211 OK ( 0.98 sec) fa_atprop.inp -5.75463073188987 OK ( 0.28 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.12 sec) h2o_atprop.inp -130.55609411129313 OK ( 8.98 sec) h2o_md.inp -130.43511524968483 OK ( 6.01 sec) h2o_emd.inp -4.06522754234820 OK ( 2.12 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.94 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.47 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.69 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.91 sec) h2o_disp1.inp -130.41378131485675 OK ( 1.68 sec) h2o_disp2.inp -130.75835613183949 OK ( 1.94 sec) h2o_disp3.inp -130.76542984866686 OK ( 7.42 sec) h2o-6.inp -131.25337252595827 OK ( 9.80 sec) h2o-7.inp -131.26536755467666 OK ( 10.37 sec) h2o-atprop1.inp -130.77763634728402 OK ( 11.04 sec) h2o-atprop2.inp -131.68099550861820 OK ( 11.19 sec) h2o-atprop3.inp -131.33465894123015 OK ( 7.16 sec) c_kp1.inp -13.76936383448729 OK ( 10.26 sec) c_kp2.inp -13.76786043591554 OK ( 10.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/DFTB/regtest-scc (49 of 235) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/ATOM/regtest-1 (73 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414315 OK ( 14.50 sec) H2-block-02.inp -5.92585104414315 OK ( 15.11 sec) H2-block-03.inp -5.92585104414315 OK ( 14.61 sec) H2-block-04.inp -5.92585104414315 OK ( 14.22 sec) H2-block-05.inp -6.05772455347401 OK ( 3.78 sec) H2-block-06.inp -5.79943194406138 OK ( 30.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hfx-block (58 of 235) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gw-ic-model (74 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055455 OK ( 5.02 sec) H2O-ls-emd-ewindow.inp 0.05293807927654 OK ( 3.43 sec) H2O-ls-emd-ngs.inp -17.02550719537104 OK ( 1.59 sec) H2O-ls-rtp-bch.inp -17.08907706661389 OK ( 1.93 sec) H2O-ls-rtp.inp -17.08907732640686 OK ( 3.08 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640686 OK ( 0.83 sec) H2O-ls-emd-scf-restart.inp -17.08906866055455 OK ( 1.18 sec) H2O-ls-emd-mcweeny.inp -17.08906866055449 OK ( 3.74 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336013 OK ( 1.28 sec) emd-KG.inp -18.11820168793887 OK ( 2.21 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 1.97 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.96 sec) H2O-ls-emd-mixing.inp -17.08894042535925 OK ( 6.48 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817138 OK ( 63.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ls-rtp (59 of 235) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-almo-md (75 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.03 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.12 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.02 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.10 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.02 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.04 sec) 1H2_PBE.inp -1.15888443194966 OK ( 15.70 sec) 3H2_PBE.inp -0.79527067237464 OK ( 24.47 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 16.72 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 26.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-xc (61 of 235) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-pao-1 (76 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 11.67 sec) IC_wavefunction_update.inp -2.50 OK ( 15.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gw-ic-model (74 of 235) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ri-mp2 (77 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886947 OK ( 23.65 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 29.19 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 16.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ps-implicit-2-2 (65 of 235) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-almo-2 (78 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072630 OK ( 13.84 sec) CH3-PBE0.inp -7.36936246289280 OK ( 8.94 sec) CH3-PBE0_TC.inp -7.35880126708420 OK ( 25.27 sec) CH4-HSE06.inp -8.07752172778429 OK ( 8.77 sec) CH4-PBE0.inp -8.07859057522422 OK ( 6.81 sec) CH4-PBE0_TC.inp -8.06493647353947 OK ( 15.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hfx-wfn-fitting (62 of 235) done in 82.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 3.36 sec) H2O_tddfpt-t-1.inp 0.304926E+00 OK ( 5.01 sec) NO_tddfpt-s-1.inp 0.403576E+00 OK ( 11.28 sec) NO_tddfpt-t-1.inp 0.370442E+00 OK ( 10.82 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 3.11 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 4.07 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 11.86 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 3.03 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 4.32 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 9.88 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 11.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-tddfpt (63 of 235) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nonortho (79 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249487 OK ( 15.76 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 15.19 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272541 OK ( 16.22 sec) si8_noort_broy_wc_direct_ene.inp 555.1772187497 OK ( 15.60 sec) si8_lsd_broy_stm.inp -30.92831595105484 OK ( 5.64 sec) si8_lsd_broy_wc_ene.inp 1440.4657844611 OK ( 4.35 sec) si8_lsd_broy_wc.inp 2032.3804969413 OK ( 4.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-6-2 (67 of 235) done in 80.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.01 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.31 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.14 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.15 sec) water_massive.inp -0.643671130284E+01 OK ( 0.86 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.07 sec) acn-3.inp - OK ( 0.95 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.15 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.19 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.17 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.13 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.80 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.37 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.68 sec) test_pair.inp -0.138093943980071 OK ( 0.06 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 ( 0.96 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.27 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.15 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.40 sec) H2O-constr_1_ext.inp -0.215250233164E-04 OK ( 0.16 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.24 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.43 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.39 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.27 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.05 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.63 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.54 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.52 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.47 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.58 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.10 sec) interface.inp -0.582242994901E+00 OK ( 0.09 sec) interface-2.inp - OK ( 0.08 sec) mfi_geo.inp 0.1229559807 OK ( 0.64 sec) mfi_geo2.inp 0.0119785072 OK ( 0.97 sec) mfi_geo3.inp 0.0000039863 OK ( 1.52 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.93 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.82 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.74 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.91 sec) argon_opt_cell.inp -0.1961398044 OK ( 7.66 sec) argon_opt_cell_ks.inp -0.1951723579 OK ( 6.46 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.17 sec) Si_tersoff.inp -4.9278652447 OK ( 2.65 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.56 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.65 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.21 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.24 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-12 (68 of 235) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-7-2 (82 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gapw-4 (80 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205272041 OK ( 0.44 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 4.94 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 0.76 sec) H2O-qmmm-gauss-3.inp -16.83342020737359 OK ( 1.18 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.88 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 0.90 sec) H2O-qmmm-gauss-6.inp -16.78375982392699 OK ( 0.77 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 0.79 sec) H2O-qmmm-gauss-8.inp -16.87501328402680 OK ( 1.21 sec) H2O-qmmm-gauss-9.inp -16.69361998788067 OK ( 0.60 sec) H2O-qmmm-gauss-10.inp -16.76034008277380 OK ( 0.59 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.14 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 0.95 sec) H2O-qmmm-gauss-13.inp -16.67363982385438 OK ( 1.62 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.34 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.69 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 1.17 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.69 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.38 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.49 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.91 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 14.58 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359774 OK ( 20.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-1 (66 of 235) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/SE/regtest (81 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581146 OK ( 4.83 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 3.39 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454131 OK ( 2.86 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 6.63 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581145 OK ( 3.54 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997493 OK ( 4.38 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454520 OK ( 6.73 sec) H2O-tpssx_libxc.inp -33.88300963207325 OK ( 2.46 sec) diamond_br89_libxc_uks.inp -11.06581614935769 OK ( 35.48 sec) diamond_br89_libxc.inp -11.06581614935769 OK ( 18.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-libxc (64 of 235) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nmr-uks-1 (83 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hfx-periodic (84 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133891 OK ( 1.97 sec) H2O-rks-otcg.inp 0.00810424611906 OK ( 2.59 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 2.36 sec) H2O-uks-otcg.inp 0.00708256763076 OK ( 4.55 sec) H2O-rks-diag-mulliken.inp 0.04016461184314 OK ( 2.18 sec) H2O-rks-otcg-mulliken.inp 0.04016161501692 OK ( 3.25 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 2.24 sec) H2O-uks-otcg-mulliken.inp 0.04340807278594 OK ( 3.93 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 1.21 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.39 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 1.31 sec) H2O-uks-otcg-lowdin.inp 0.03279099851020 OK ( 1.43 sec) H2O-rks-u_ramping.inp 0.04016157925815 OK ( 6.32 sec) H2O-uks-u_ramping.inp 0.04016672580600 OK ( 11.48 sec) H2O-rks-u_ramping_reset.inp 0.04016030392442 OK ( 8.85 sec) H2O-uks-u_ramping_reset.inp 0.04016518528750 OK ( 14.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-plus_u (70 of 235) done in 75.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 9.95 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 10.38 sec) c2h2-gpw-off.inp -12.47387109222236 OK ( 10.53 sec) c2h2-gpw-off.inp 0.261219 OK ( 10.28 sec) c2h2-gpw-reduce.inp -12.47387109222236 OK ( 10.29 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 10.19 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 9.87 sec) c2h2-gpw-restore.inp 0.261219 OK ( 8.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-lvlshift (69 of 235) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hybrid-4 (85 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 96.69 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 21.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/SE/regtest-force-mixing (60 of 235) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gapw (86 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nmr-6 (87 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/ATOM/regtest-1 Ac.inp -24338.791030114004 OK ( 0.13 sec) Ag.inp -5315.691187428837 OK ( 0.44 sec) Al.inp -242.815232497779 OK ( 0.24 sec) Am.inp -30427.792798441711 OK ( 0.46 sec) Ar.inp -526.694446799817 OK ( 0.23 sec) As.inp -2260.822276847644 OK ( 0.44 sec) At.inp -21838.167125322620 OK ( 0.07 sec) Au.inp -19017.203789898114 OK ( 0.20 sec) Ba.inp -8135.267022793012 OK ( 0.28 sec) Be.inp -12.028666750855 OK ( 0.17 sec) Bi.inp -21538.492056252468 OK ( 0.68 sec) B.inp -24.642996122822 OK ( 0.33 sec) Bk.inp -29092.102935137107 OK ( 0.26 sec) Br.inp -2573.230344502085 OK ( 0.05 sec) Ca.inp -36.624348718726 OK ( 0.07 sec) Cd.inp -4755.162250522532 OK ( 0.06 sec) Ce.inp -7580.953295739574 OK ( 0.19 sec) Cf.inp -32945.088998310348 OK ( 0.12 sec) C.inp -37.800453482379 OK ( 0.31 sec) Cl.inp -12.014421996940 OK ( 0.08 sec) Cm.inp -32145.587504854975 OK ( 0.15 sec) Co.inp -1380.064008932945 OK ( 0.23 sec) Cr.inp -1048.280115347587 OK ( 0.28 sec) Cs.inp -7783.852858866952 OK ( 0.37 sec) Cu.inp -1660.947580362257 OK ( 0.45 sec) Dy.inp -12424.359254432275 OK ( 0.56 sec) Er.inp -13365.376348109601 OK ( 0.50 sec) Es.inp -28975.418149043016 OK ( 0.02 sec) Eu.inp -11038.900942216133 OK ( 0.35 sec) Fe.inp -1269.185907354047 OK ( 0.07 sec) F.inp -24.155930244393 OK ( 0.06 sec) Fm.inp -31274.345815344779 OK ( 0.45 sec) Fr.inp -24256.533496930224 OK ( 0.44 sec) Ga.inp -141.305136524844 OK ( 0.14 sec) Gd.inp -10382.687670791565 OK ( 0.18 sec) Ge.inp -2076.605271023549 OK ( 0.69 sec) He.inp -2.855160426154 OK ( 0.05 sec) Hf.inp -14315.157855084755 OK ( 0.25 sec) Hg.inp -18489.969415112231 OK ( 0.60 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656388 OK ( 0.37 sec) I.inp -6277.337937891365 OK ( 0.07 sec) In.inp -5742.002592064518 OK ( 0.36 sec) Ir.inp -16809.392853649362 OK ( 0.76 sec) K.inp -599.894767798058 OK ( 0.02 sec) Kr.inp -1202.238539503374 OK ( 0.10 sec) La.inp -8907.178393447812 OK ( 0.12 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558703 OK ( 0.21 sec) Lu.inp -13847.754838320005 OK ( 0.13 sec) Md.inp -32034.920390459174 OK ( 0.20 sec) Mg.inp -199.838235999807 OK ( 0.03 sec) Mn.inp -1148.426745992359 OK ( 0.18 sec) Mo.inp -7.280764062212 OK ( 0.11 sec) Na.inp -162.164361900050 OK ( 0.57 sec) Nb.inp -3788.706944734594 OK ( 0.24 sec) Nd.inp -9285.360557295489 OK ( 0.64 sec) Ne.inp -128.741292431383 OK ( 0.61 sec) Ni.inp -1507.584369129008 OK ( 0.54 sec) N.inp -54.324392743876 OK ( 0.11 sec) No.inp -32781.062987846992 OK ( 0.14 sec) Np.inp -26324.227023421870 OK ( 0.13 sec) O.inp -74.916452218172 OK ( 0.07 sec) Os.inp -16293.593739778853 OK ( 0.27 sec) Pa.inp -25009.637645804334 OK ( 0.22 sec) Pb.inp -19523.620036653574 OK ( 0.46 sec) Pd.inp -4937.941493761912 OK ( 0.60 sec) P.inp -341.025422074613 OK ( 0.76 sec) Pm.inp -9651.249736044903 OK ( 0.27 sec) Po.inp -20670.502303047491 OK ( 0.23 sec) Pr.inp -8895.969300207920 OK ( 0.26 sec) Pt.inp -16995.855824396462 OK ( 0.25 sec) Pu.inp -27028.459891878876 OK ( 0.49 sec) Ra.inp -14723.104398983776 OK ( 0.15 sec) Rb.inp -2936.319637163678 OK ( 0.46 sec) Re.inp -15779.783125021488 OK ( 0.19 sec) Rh.inp -4682.991529519685 OK ( 0.07 sec) Rn.inp -21819.776384259385 OK ( 0.50 sec) Ru.inp -4438.882360361481 OK ( 0.42 sec) Sb.inp -6310.230407621429 OK ( 0.22 sec) Sc.inp -758.665287388328 OK ( 0.16 sec) Se.inp -2401.120959563851 OK ( 0.33 sec) Si.inp -289.360567005379 OK ( 0.26 sec) S.inp -398.093297681921 OK ( 0.23 sec) Sm.inp -10038.122558654824 OK ( 0.45 sec) Sn.inp -6019.814831869660 OK ( 0.23 sec) Sr.inp -3129.388218546489 OK ( 0.17 sec) Ta.inp -14795.474901677397 OK ( 0.29 sec) Tb.inp -11229.649115708393 OK ( 0.17 sec) Tc.inp -4206.714144398884 OK ( 0.12 sec) Te.inp -6614.277191170428 OK ( 0.35 sec) Th.inp -24362.665311390021 OK ( 0.39 sec) Ti.inp -849.069869775763 OK ( 0.36 sec) Tl.inp -18964.980392422698 OK ( 0.14 sec) Tm.inp -12943.673231341256 OK ( 0.41 sec) U.inp -25598.130377186157 OK ( 0.68 sec) V.inp -941.660675122608 OK ( 0.06 sec) W.inp -15283.018032218455 OK ( 0.22 sec) Xe.inp -5307.534782330838 OK ( 0.21 sec) Yb.inp -13395.794054369209 OK ( 0.15 sec) Y.inp -3333.557345854175 OK ( 0.14 sec) Zn.inp -1699.535304184783 OK ( 0.08 sec) Zr.inp -3536.662607697584 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/ATOM/regtest-1 (73 of 235) done in 63.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 5.69 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824592 OK ( 4.34 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540839 OK ( 4.83 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824594 OK ( 4.67 sec) MD-1.inp -8.09070010110667 OK ( 18.59 sec) MD-2_OT.inp -8.08815690727660 OK ( 17.65 sec) MD-2_no_OT.inp -8.08817594712531 OK ( 16.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-admm-4 (72 of 235) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest-2-2 (89 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ot-1 (88 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 19.09 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 16.42 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739781 OK ( 2.90 sec) Ar_spatial_dep_dielec.inp -33.08869360710989 OK ( 11.29 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 35.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ps-implicit-1-3 (71 of 235) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gapw-1 (90 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653805 OK ( 13.49 sec) almo-md-full-x-then-scf.inp -136.986095053499326 OK ( 18.50 sec) almo-md-no-aspc.inp -136.473484271103160 OK ( 6.11 sec) xalmo-scf-md.inp -136.705599282831798 OK ( 11.92 sec) almo-md.inp -136.622582483465891 OK ( 6.91 sec) almo-md-wannier.inp -136.473478972490227 OK ( 4.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-almo-md (75 of 235) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ps-implicit-1-1 (91 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911985 OK ( 1.18 sec) H2_pao_exp.inp -1.160920889690758 OK ( 11.96 sec) H2_pao_fock.inp -1.160920879094683 OK ( 9.28 sec) H2_pao_rotinv.inp -1.160920882471431 OK ( 3.28 sec) H2_pao_gth.inp -1.160920853941423 OK ( 6.68 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 5.12 sec) H2_pao_exp_checkgrad.inp - OK ( 2.02 sec) H2_pao_fock_checkgrad.inp - OK ( 2.65 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.09 sec) H2_pao_gth_checkgrad.inp - OK ( 5.89 sec) H2_pao_fock_checkforces.inp - OK ( 4.85 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.60 sec) H2O_hybrid_ML.inp -17.187378917494481 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-pao-1 (76 of 235) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-pao-4 (92 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nonortho graphite.inp -0.192814784478E+02 OK ( 1.29 sec) graphite2.inp -0.192700098849E+02 OK ( 1.51 sec) graphite3.inp -0.192814784499E+02 OK ( 1.50 sec) graphite-stm.inp - OK ( 10.62 sec) graphite-lumo.inp -15.517030 OK ( 3.00 sec) graph_b111.inp 2.15955388E+01 OK ( 15.98 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 24.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nonortho (79 of 235) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-kind (93 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420373 OK ( 0.19 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420359 OK ( 0.21 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.35 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310711 OK ( 0.33 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672458 OK ( 0.40 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742023 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839765 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699365 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934863 OK ( 0.67 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 0.36 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410275 OK ( 0.34 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843927 OK ( 0.41 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997863 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055735 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735395 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106261 OK ( 0.55 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522744 OK ( 0.58 sec) UO2-switch2binary_restart-1.inp -77.426302152734976 OK ( 0.43 sec) UO2-switch2binary_restart-2.inp -77.379440574248136 OK ( 0.57 sec) UO2-switch2binary_restart-3.inp -77.372160495539973 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763579 OK ( 0.64 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559258 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520568 OK ( 1.41 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293532 OK ( 1.48 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617155 OK ( 1.34 sec) UO2-2x2x2-genpot_units.inp -77.461096432231301 OK ( 0.56 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232596 OK ( 0.41 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309713 OK ( 1.03 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722444 OK ( 0.52 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219568 OK ( 1.55 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.40 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101390 OK ( 1.24 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618113 OK ( 0.64 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460235 OK ( 1.58 sec) UO2-2x2x2-cascade-1.inp -77.223324647988477 OK ( 3.12 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455246 OK ( 0.48 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115150 OK ( 0.52 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089781 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.46 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266393 OK ( 0.46 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972952 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232738 OK ( 0.52 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377226 OK ( 0.54 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915209 OK ( 0.53 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499217 OK ( 0.34 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070736 OK ( 0.51 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774066487 OK ( 0.22 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070893 OK ( 0.26 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845327 OK ( 0.89 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827849931 OK ( 0.29 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854706 OK ( 0.38 sec) UO2-4x4x4-fixd.inp -619.588154772230610 OK ( 0.87 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.41 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.55 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.90 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-7-2 (82 of 235) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-polar (94 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557669712704 OK ( 13.96 sec) RI_MP2_H2O_MME.inp -17.054236987683780 OK ( 4.28 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834578 OK ( 8.45 sec) RI_MP2_CH3.inp -7.284101370683138 OK ( 5.91 sec) opt_basis_O_ext_init.inp -0.09704622649792 OK ( 9.89 sec) opt_basis_O_auto_gen.inp -0.09700205133737 OK ( 12.55 sec) opt_basis_O_num_func.inp -0.09706582007414 OK ( 9.51 sec) RI_MP2_CH3_auto.inp -7.284024028956113 OK ( 7.16 sec) RI_MP2_H2O_svd.inp -17.049450983959130 OK ( 5.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ri-mp2 (77 of 235) done in 81.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414224 OK ( 0.63 sec) H2O-gapw-all.inp -75.88129901176882 OK ( 0.83 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.41 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.51 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.38 sec) H2O-gapwxc-gth.inp -17.16421780562203 OK ( 1.44 sec) H2S-gapw.inp -11.26886317833894 OK ( 0.61 sec) HF_gapw_all_LB.inp -98.78814781393548 OK ( 0.76 sec) OF_gapw_all_lsd_LB.inp -174.10093735008664 OK ( 2.03 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.43 sec) He2-all.inp -5.00398521082517 OK ( 0.85 sec) He2-all-md.inp -5.02915069972327 OK ( 4.17 sec) H2O-gapw-gth-pvh.inp -17.16034506414224 OK ( 0.85 sec) H2O-gapw-all_noortho.inp -75.88145710711670 OK ( 1.66 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.58 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.65 sec) Be_GAPW.inp -14.78558413889358 OK ( 0.44 sec) Na_atom.inp -154.80563563672905 OK ( 3.33 sec) h2o_dist.inp -17.10541211310302 OK ( 2.02 sec) H2S-gapw-gop.inp -11.25667348915693 OK ( 2.42 sec) H2S-gapw-ot.inp -11.03318649902714 OK ( 0.87 sec) H2S-gapw-gop-ot.inp -11.25777225793831 OK ( 1.77 sec) xrd.inp - OK ( 1.54 sec) HF_gapw_TPSS.inp -100.48458714804337 OK ( 20.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gapw (86 of 235) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-5 (95 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gapw-4 CO.inp -111.98853660284719 OK ( 0.90 sec) CO_xastpxfh.inp -92.34078808086288 OK ( 2.06 sec) CO_xastpxfh_locall.inp -92.76703520816123 OK ( 2.97 sec) CO_xastpxfh_150Ry.inp -92.84739365620368 OK ( 3.92 sec) CO_xastpxfh_pdos.inp -92.34078808086284 OK ( 2.65 sec) H2O_gpw.inp -17.10774257571058 OK ( 3.32 sec) Ne-BP.inp -128.04346037104085 OK ( 3.09 sec) H2O_gpw_full_gapw.inp -17.10774257571068 OK ( 3.53 sec) H2O_Onopaw.inp -17.10774257571089 OK ( 3.15 sec) H2O_allnopaw.inp -16.14000416614454 OK ( 14.33 sec) H2O_Hnopaw_pp.inp -14.67461511721800 OK ( 0.51 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.47 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.86 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.75 sec) H2O_Onopaw_gop.inp -17.10699808931051 OK ( 2.88 sec) Fe.inp -1169.32261586003960 OK ( 1.03 sec) H2O_constant_extpot_GAPW.inp -17.15693243216042 OK ( 4.43 sec) H2O_uniform_efield_GAPW.inp -17.15696477358602 OK ( 7.30 sec) O2_xas_beta_spin.inp -20.79715367779687 OK ( 6.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gapw-4 (80 of 235) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nmr-1 (96 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504308841 OK ( 2.89 sec) H2O-trunc-auto.inp -75.99943504308850 OK ( 2.85 sec) H2O-coul-0.inp -76.02314790926962 OK ( 2.13 sec) H2O-trunc-auto-md.inp -0.752385976593E+02 OK ( 4.76 sec) CH3-trunc-auto.inp -39.13005530521970 OK ( 3.68 sec) CH3-trunc-1.inp -39.36116309774744 OK ( 4.34 sec) CH3-trunc-auto-md.inp -0.387264302052E+02 OK ( 8.84 sec) CH3-coul-0.inp -39.39910229689058 OK ( 4.55 sec) h2o-respa.inp -76.02310918726202 OK ( 19.02 sec) h2o-respa_restart.inp -76.02267217092376 OK ( 11.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hfx-periodic (84 of 235) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-almo-1 (98 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.92 sec) CH4-PBE0_TC.inp -7.94392207396067 OK ( 5.79 sec) CH3-PBE0_TC.inp -7.34351803812913 OK ( 6.63 sec) CH3-PBE0_TC_LRC.inp -7.35848767040133 OK ( 11.89 sec) CH4-PBE0_TC_LRC.inp -7.96099821194761 OK ( 9.29 sec) farming-1.inp - OK ( 12.13 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853725 OK ( 1.72 sec) Ne-periodic-shortrange.inp -772.98184640120985 OK ( 10.86 sec) wB97X-V.inp -1.11098988553660 OK ( 3.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hybrid-4 (85 of 235) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-1-4 (99 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992089 OK ( 3.75 sec) almo-no-deloc.inp -137.557304848837759 OK ( 3.40 sec) s-almo-no-deloc.inp -376.101195076451916 OK ( 6.08 sec) FH-chain.inp -98.108319996671867 OK ( 4.59 sec) ion-pair.inp -115.006279649269374 OK ( 38.09 sec) LiF.inp -127.539319485641244 OK ( 11.02 sec) zero-electron-frag.inp -98.728605260047289 OK ( 8.48 sec) matrix-iterate.inp -127.379124535900829 OK ( 12.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-almo-2 (78 of 235) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest-3-4 (100 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681314E+03 OK ( 5.35 sec) O2-UKS-NMR-2.inp 0.681849E+03 OK ( 5.57 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 5.52 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.87 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 6.14 sec) O2-UKS-NMR-6.inp 0.681804E+03 OK ( 6.49 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 6.61 sec) O2-UKS-NMR-8.inp 0.681849E+03 OK ( 5.91 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 5.71 sec) O2-UKS-NMR-10.inp 0.681231E+03 OK ( 6.71 sec) O2-UKS-NMR-11.inp 0.681849E+03 OK ( 6.27 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 5.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nmr-uks-1 (83 of 235) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mp2-3 (101 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246446 OK ( 2.67 sec) ZrF2-PM6.inp -986.05934590955542 OK ( 0.74 sec) Hg_cat.inp -17.60873200000000 OK ( 0.14 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.07 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.03 sec) Fe2.inp -841.18110698087821 OK ( 0.18 sec) FeC.inp -545.05816363206441 OK ( 0.30 sec) FeH_1cat.inp -427.83088810217509 OK ( 0.30 sec) FeH_7cat.inp -144.32569270051397 OK ( 0.19 sec) FeH_8cat.inp -46.77363824958217 OK ( 0.20 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.04 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348764 OK ( 2.54 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488246446 OK ( 2.60 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.31 sec) c2h5cl.inp -567.95662868872853 OK ( 10.99 sec) sio2.inp -655.26147156431978 OK ( 3.98 sec) stp1.inp -1789.84713338782490 OK ( 0.17 sec) stp2.inp -1866.80999960501094 OK ( 0.28 sec) stp3.inp -1830.57737362865419 OK ( 0.34 sec) stp4.inp -1855.59205973407370 OK ( 0.28 sec) stp6.inp -1789.84713338782331 OK ( 0.24 sec) scan_zn_1w_cp2k.inp -282.31129947389360 OK ( 2.15 sec) zn_1w_debug.inp -329.29454943634278 OK ( 10.65 sec) H2O-32.inp -10178.11028409501159 OK ( 4.90 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983691 OK ( 0.27 sec) 2h2o_disp1.inp -649.05174548613707 OK ( 0.29 sec) 2h2o_disp2.inp -649.05174548613707 OK ( 0.20 sec) 2h2o_disp3.inp -649.14047694571354 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest-2-2 (89 of 235) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sccs-2 (102 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ot-2 (97 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.46 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.66 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.38 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.77 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.67 sec) no-gapw-1.inp 0.239535E+04 OK ( 5.00 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.21 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.67 sec) no-gapw-4.inp 0.329469E+03 OK ( 5.04 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.76 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.81 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.57 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 4.77 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 4.87 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.25 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.81 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.60 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.20 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.11 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.61 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.78 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nmr-6 (87 of 235) done in 64.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.40 sec) mol.inp -0.713831957463E+02 OK ( 20.98 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.27 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.22 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.07 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.05 sec) water_3_fdbg.inp -348.94150458005089 OK ( 1.22 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 1.26 sec) water_3_full.inp -12.8190719912 OK ( 0.90 sec) water_3_full_num.inp -12.8190719693 OK ( 1.27 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.43 sec) water_3_walls.inp -0.127764135533E+02 OK ( 2.74 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.73 sec) zwitt.inp -0.336338875788E+02 OK ( 3.36 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 8.04 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.89 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 8.30 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 9.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/SE/regtest (81 of 235) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dm-ls-scf-3 (103 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hole-funct (104 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ot-1 H2O.inp -17.13993164015303 OK ( 1.42 sec) H2O-print.inp -17.13993164015303 OK ( 2.90 sec) H2O-OT-1.inp -17.13993288492844 OK ( 1.61 sec) H2O-OT-2.inp -17.13993271168262 OK ( 1.51 sec) H2O-OT-3.inp -17.14010565282613 OK ( 4.59 sec) H2O-OT-4.inp -17.13983663781183 OK ( 1.07 sec) H2O-OT-5.inp -17.14028119979584 OK ( 0.43 sec) H2O-OT-6.inp -17.14023441029535 OK ( 2.18 sec) H2-1.inp -0.81434928939886 OK ( 1.58 sec) H2-2.inp -0.80551808334119 OK ( 1.25 sec) H2-3.inp -0.81893458480537 OK ( 1.81 sec) Ar-14.inp -20.95260103651541 OK ( 0.32 sec) Ar-15.inp -20.94915328744440 OK ( 0.68 sec) Ar-16.inp -20.95260103651542 OK ( 0.29 sec) Ar-17.inp -20.94915310647808 OK ( 0.39 sec) Ar-18.inp -20.95260103651541 OK ( 0.44 sec) Ar-19.inp -20.94915329488925 OK ( 0.49 sec) Ar-20.inp -20.95260103651541 OK ( 0.29 sec) Ar-21.inp -20.94915329581158 OK ( 0.31 sec) H2O-7.inp -16.61131961071498 OK ( 0.41 sec) H2O-8.inp -16.81098264028682 OK ( 1.59 sec) H2O-9.inp -16.81101028499617 OK ( 1.06 sec) H2O-10.inp -16.81101154767018 OK ( 1.27 sec) H2O-OT-ASPC-1.inp -17.13993294716182 OK ( 2.40 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 1.80 sec) H2O-OT-ASPC-3.inp -17.13994199188306 OK ( 2.45 sec) H2O-OT-ASPC-4.inp -17.13994198373086 OK ( 2.49 sec) H2O-OT-ASPC-5.inp -17.13993068757215 OK ( 1.26 sec) H2O-OT-ASPC-6.inp -17.13941008471565 OK ( 1.04 sec) H2O-bs_input.inp -17.13993294311398 OK ( 1.12 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 2.52 sec) H2O-broyden-2.inp -17.16049547966208 OK ( 2.49 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 2.13 sec) H2O-magnetic.inp 0.00000000 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ot-1 (88 of 235) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/MC/regtest (105 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549434 OK ( 12.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sccs-2 (102 of 235) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest-3-2 (106 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878438 OK ( 7.40 sec) CH3_GPW.inp -7.299545357465924 OK ( 14.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mp2-3 (101 of 235) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-kind ch2o_1.inp -22.56644338703048 OK ( 0.81 sec) ch2o_2.inp -22.56644338703049 OK ( 0.77 sec) ch2o_3.inp -59.93603129436775 OK ( 0.80 sec) ch2o_4.inp -59.93603129436711 OK ( 0.69 sec) ch2o_5.inp -22.56644338703050 OK ( 0.75 sec) ch2o_6.inp -59.93603129436720 OK ( 0.74 sec) ch2o_7.inp -22.56644338703049 OK ( 0.73 sec) ch2o_8.inp -22.56644338703049 OK ( 0.65 sec) ch2o_9.inp -22.56644338703049 OK ( 0.81 sec) H2_upf.inp -1.13501868290398 OK ( 7.43 sec) H2O_upf.inp -17.11482283395597 OK ( 12.48 sec) CH2O_upf.inp -22.74200371480758 OK ( 17.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-kind (93 of 235) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dft-filtermat (108 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005039 OK ( 6.55 sec) H2_dist_0.9_pao.inp -1.153696829898626 OK ( 7.45 sec) H2_dist_1.2_pao.inp -1.105593015894111 OK ( 5.78 sec) H2_dist_0.9_GP.inp -1.153605590905837 OK ( 0.68 sec) H2_dist_0.9_NN.inp -1.153602373737952 OK ( 2.81 sec) H2_dist_0.9_LAZY.inp -1.153510619357731 OK ( 0.69 sec) H2_GP_pot_checkforces.inp - OK ( 4.63 sec) H2_GP_overlap_checkforces.inp - OK ( 4.65 sec) H2_GP_r12_checkforces.inp - OK ( 4.91 sec) H2_LAZY_checkforces.inp - OK ( 5.17 sec) H2_NN_r12_checkforces.inp - OK ( 6.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-pao-4 (92 of 235) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-bs (107 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.57 sec) h2o_LRraman_loc.inp 0.00915 OK ( 10.31 sec) h2o_LRraman_noort.inp 0.02330 OK ( 3.46 sec) H2O_md_polar.inp 0.63549 OK ( 24.08 sec) xTB_LRraman.inp 0.00624 OK ( 0.30 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.36 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 2.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-polar (94 of 235) done in 45.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725399608 OK ( 6.39 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 8.45 sec) Ar_mixed_cuboidal.inp -21.07447022552328 OK ( 18.24 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 18.68 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467316 OK ( 1.93 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467316 OK ( 1.91 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550815 OK ( 5.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ps-implicit-1-1 (91 of 235) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-7 (110 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-pol (111 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gapw-1 CO.inp -110.24233125204941 OK ( 0.39 sec) CO_xastphh.inp -100.25171072119574 OK ( 0.75 sec) CO_xastphh_r.inp -90.51322995242414 OK ( 1.56 sec) CO_xastpfh.inp -79.09997117400296 OK ( 2.10 sec) CH3SH_xastpfh_overlap.inp -430.51912534155252 OK ( 18.77 sec) CH3SH_xastpfh_list.inp -430.51907934798339 OK ( 4.90 sec) c8_pmix_gapw_all.inp -302.63376739633441 OK ( 8.09 sec) c8_pmix_gapw_all_xashh.inp -297.77088288787138 OK ( 6.08 sec) c8_broy_gapw_all.inp -303.76231051465896 OK ( 1.64 sec) c8_broy_gapw_all_xashh.inp -296.95066303781454 OK ( 15.08 sec) CO_xastpfh_gsot.inp -79.09997113686603 OK ( 3.01 sec) CO_xastpflex.inp -104.77564814885866 OK ( 8.80 sec) CO_xastpflex_c0.3l0.7.inp -96.35026847421308 OK ( 1.24 sec) CO_xastpflex_c0.3.inp -96.24333752602729 OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gapw-1 (90 of 235) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nmr-4 (109 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-6 (112 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336531 OK ( 2.91 sec) almo-guess.inp -137.653042893416284 OK ( 7.26 sec) almo-scf.inp -137.652214083887628 OK ( 7.62 sec) almo-d.inp -85.963944793676831 OK ( 13.99 sec) almo-fullx.inp -137.653899517584364 OK ( 3.76 sec) almo-fullx-then-scf.inp -137.653043387705935 OK ( 5.62 sec) almo-then-wannier.inp -137.653091046048360 OK ( 3.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-almo-1 (98 of 235) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ps-implicit-1-2 (113 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.58 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.48 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.98 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.89 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.55 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.11 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.21 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.94 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.27 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 3.10 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.88 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.78 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.65 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.55 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 10.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nmr-1 (96 of 235) done in 56.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931218 OK ( 4.26 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832465 OK ( 5.82 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 1.06 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 1.16 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.47 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729285 OK ( 2.80 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821464 OK ( 1.05 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835193 OK ( 6.19 sec) CH_GV09_1.0.inp -4.43307760722417 OK ( 10.24 sec) H2O_GV09_1.0.inp -13.36025091212360 OK ( 12.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hole-funct (104 of 235) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dft-vdw-corr-2 (115 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668801228 OK ( 7.15 sec) Al2O3.inp -202.455703790513326 OK ( 5.49 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.52 sec) Co_complex.inp -134.129933980542773 OK ( 1.97 sec) N3_rp_md.inp -270.165560049589317 OK ( 11.63 sec) N3_dp_md.inp -270.165693708851904 OK ( 12.26 sec) N3_rp_dp_md.inp -270.165612978411048 OK ( 12.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest-3-4 (100 of 235) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sparsity (116 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453744 OK ( 0.35 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.43 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112373 OK ( 0.28 sec) H2_curvy-1.inp -27.808687287777047 OK ( 2.10 sec) H2_curvy-2.inp -27.808687287777047 OK ( 5.84 sec) H2_curvy-3.inp -27.808687287777033 OK ( 2.12 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.73 sec) H2O-ewindow-01.inp -17.178459065016835 OK ( 8.02 sec) H2O-dft-ecube.inp -51.496123150108986 OK ( 4.97 sec) H2O-dipole.inp 0.48621123 OK ( 3.79 sec) H2O-restart-write.inp -51.496123150108964 OK ( 3.55 sec) H2O-restart-read.inp -51.496123419141647 OK ( 1.71 sec) H2O-restart-read-curvy.inp -51.496124074418290 OK ( 2.67 sec) H2O-curvy-prop.inp -17.163926787927856 OK ( 4.34 sec) H2O-dftb-tc2-1.inp -65.156509348969848 OK ( 0.38 sec) H2O-dftb-tc2-2.inp -65.156509348964960 OK ( 0.46 sec) ch4_DIIS-TRS4.inp -7.995026750654151 OK ( 0.75 sec) cho_DIIS-TRS4.inp -22.137028020221500 OK ( 1.18 sec) C_TRS4.inp -5.308479333709069 OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dm-ls-scf-3 (103 of 235) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-admm-2 (117 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest-2-1 (114 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.03 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.31 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 2.39 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.66 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.46 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345748 OK ( 3.24 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.99 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 4.87 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621700 OK ( 3.25 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.58 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.29 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 2.17 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.35 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.08 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.32 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.25 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 2.12 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.26 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.25 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.07 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.87 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.84 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.98 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.37 sec) argon_atprop.inp -0.211229963864E+00 OK ( 0.87 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.67 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.70 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-1-4 (99 of 235) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-double-hybrid-2 (118 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641220100 OK ( 7.82 sec) Si_bulk8-2.inp -31.297821641230538 OK ( 7.42 sec) Si_bulk8-3.inp -31.297821641272215 OK ( 7.69 sec) Si_bulk8-4.inp -31.297821641262892 OK ( 8.17 sec) Si_bulk8-5.inp -31.297821641587717 OK ( 8.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dft-filtermat (108 of 235) done in 41.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833315759 OK ( 7.29 sec) cu2cl6_m3_std.inp -169.43148291686896 OK ( 7.19 sec) cu2cl6_m1_clp6cud9.inp -183.98920658853575 OK ( 7.63 sec) cu2cl6_m3_clp6cud9.inp -183.76051966167543 OK ( 7.53 sec) o2.inp -31.67129696552853 OK ( 9.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-bs (107 of 235) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dm-ls-scf-1 (120 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396094 OK ( 3.51 sec) si8_broy_kry.inp -31.06534449816273 OK ( 5.11 sec) si8_broy_kry_r.inp -31.06537126804378 OK ( 11.29 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 4.02 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 3.78 sec) si8_broy_lsd.inp -31.14863007675817 OK ( 5.89 sec) md-01.inp -0.116386167908E+01 OK ( 5.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-7 (110 of 235) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-admm-dm (121 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 19.36 sec) JAC_us.inp -0.123302841454E+03 OK ( 18.94 sec) JAC_gen.inp -0.125331681881E+03 OK ( 21.02 sec) arginine.inp 0.109450724370E+00 OK ( 0.28 sec) arginine0.inp 0.115267385339E+00 OK ( 0.26 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.23 sec) water_reord.inp 0.183700943310E-02 OK ( 0.98 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.33 sec) liquid.inp -0.857747949868E+02 OK ( 1.62 sec) wat125.inp -0.201482786158E+01 OK ( 0.59 sec) wat125_Tanneal.inp 125.767 OK ( 0.53 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.57 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.79 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.13 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.12 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.35 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.23 sec) acn-2.inp - OK ( 0.96 sec) H2OFe-5_75-2.inp - OK ( 0.58 sec) I3.inp 0.130398739829E+02 OK ( 0.23 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-5 (95 of 235) done in 79.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 0.41 sec) N3-2.inp -29.65932125329837 OK ( 2.45 sec) N3-3.inp -29.49104040710937 OK ( 2.29 sec) N3-4.inp -29.21393266861211 OK ( 2.54 sec) N3-5.inp -29.50636857427938 OK ( 4.73 sec) N3-6.inp -29.47155900798525 OK ( 2.60 sec) N3-7.inp -29.34245996476963 OK ( 2.93 sec) N3-8.inp -27.49588880549252 OK ( 2.01 sec) N3-9.inp -29.51855161202440 OK ( 1.49 sec) N3-10.inp -29.76885496572411 OK ( 1.13 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 0.74 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 0.76 sec) H-1.inp -0.48747822927140 OK ( 0.32 sec) H-2.inp -0.48747588716604 OK ( 0.30 sec) H2O-1.inp -15.42239209734336 OK ( 0.32 sec) H2O.inp -17.16150637178103 OK ( 1.20 sec) H2O-dist-1.inp -34.28553811387585 OK ( 0.69 sec) H2O-dist-2.inp -34.28553811387585 OK ( 0.65 sec) H2O-dist-3.inp -34.28553811387586 OK ( 0.73 sec) H2O-dist-4.inp -34.28553811387586 OK ( 0.74 sec) H2O-dist-8.inp -33.47012389900129 OK ( 0.26 sec) H2_trip.inp -0.71619563505473 OK ( 0.84 sec) C-sic-1.inp -5.25260234791278 OK ( 1.86 sec) C-sic-2.inp -5.28420620593517 OK ( 1.06 sec) C_ot.inp -5.33746454516253 OK ( 0.49 sec) C_fermi.inp -5.34109284627942 OK ( 0.56 sec) Al_fermi.inp -8.17296838750618 OK ( 2.30 sec) H2O-plan-2.inp - OK ( 2.29 sec) H2O-plan-3.inp - OK ( 18.66 sec) H2O-broy.inp -15.92280592861541 OK ( 0.51 sec) H2O-dist-17.inp -33.47012389900129 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ot-2 (97 of 235) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-double-hybrid-3 (123 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-md-extrap (122 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508810 OK ( 5.08 sec) H2O_DSD-BLYP.inp -76.311305833143194 OK ( 5.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-double-hybrid-2 (118 of 235) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ps-implicit-2-3 (124 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743431 OK ( 2.19 sec) H2O-3.inp -23.374149178307945 OK ( 8.05 sec) N3-rp_colvar.inp -270.215634431173953 OK ( 10.93 sec) Periclase.inp -44.998481897022884 OK ( 2.65 sec) Periclase_2.inp -42.823082275746856 OK ( 6.40 sec) H2O-MNDO-KDSOd.inp -351.37908064005410 OK ( 2.71 sec) LM-KSDO.inp -5270.28169316245112 OK ( 5.09 sec) LM-KSDO-D.inp -5270.37710158078698 OK ( 7.29 sec) SiO2.inp -2190.75485634810047 OK ( 10.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest-3-2 (106 of 235) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-2-2 (125 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest (119 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.25 sec) MC_QS_restart.inp -51.34909000 OK ( 2.50 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.37 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.12 sec) GEMC_swap_box1.inp 0.55872200 OK ( 2.17 sec) canonical.inp 0.55333815 OK ( 0.17 sec) canonical_bias.inp 0.38566238 OK ( 0.74 sec) virial.inp -.723498E+03 OK ( 0.57 sec) hmc.inp -2.49775342 OK ( 19.45 sec) MC_QS_cluster.inp -123.50714373337335 OK ( 39.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/MC/regtest (105 of 235) done in 77.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.91 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.48 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.62 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 6.36 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.66 sec) c2h2_list-1.inp 0.287924E+03 OK ( 3.90 sec) no_list-1.inp 0.111932E+04 OK ( 4.68 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 5.07 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 7.33 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.37 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.80 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.81 sec) o2-gapw-uks-restart-1.inp 0.754484E+03 OK ( 7.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nmr-4 (109 of 235) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-epr-1 (126 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.29 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 0.92 sec) JAC_distr.inp -0.123353543684E+03 OK ( 19.81 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.51 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.22 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.21 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.50 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.37 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.82 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.22 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.13 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.66 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.70 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.74 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.08 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.18 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.04 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.16 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.40 sec) cubane_15.inp 0.1143720633 OK ( 0.59 sec) cubane_0.inp 0.1143720633 OK ( 0.52 sec) cf_genpot_debug.inp - OK ( 0.25 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.01 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.45 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.69 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.08 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.11 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.09 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.47 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.52 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.45 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.51 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-6 (112 of 235) done in 57.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320608 OK ( 5.34 sec) CH3_B2PLYP_allelec.inp -39.834792818663523 OK ( 11.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-double-hybrid-3 (123 of 235) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hybrid-3 (129 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-4 (127 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-3 (128 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.10 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 18.23 sec) deca_cg.inp -0.710872118265616 OK ( 0.58 sec) deca_sc.inp -0.252779471272460 OK ( 0.80 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.05 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.07 sec) nacl_cg.inp -160.303854183949881 OK ( 2.98 sec) nacl_sc.inp -160.303854183861347 OK ( 5.26 sec) quartz_cg.inp 0.110910625643E+02 OK ( 15.48 sec) quartz_sc.inp 0.110910625668E+02 OK ( 14.73 sec) flibe.inp -0.117512040363E+01 OK ( 0.19 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.04 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-pol (111 of 235) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-excl-R (130 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273358 OK ( 0.05 sec) c2h4.inp -311.78373390456750 OK ( 0.10 sec) ch2o.inp -475.58698781898659 OK ( 0.28 sec) ch4.inp -180.05471494670991 OK ( 0.07 sec) ch4-restart.inp -180.05471494670991 OK ( 0.07 sec) h2o.inp -348.56201315272017 OK ( 0.21 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.40 sec) h2op.inp -325.35457974557704 OK ( 0.18 sec) hcn.inp -346.49686119222838 OK ( 0.07 sec) hf.inp -499.98506659307856 OK ( 0.20 sec) nh4.inp -256.98965446201566 OK ( 0.12 sec) st.inp -2068.33296097919128 OK ( 1.00 sec) ch4-ot.inp -180.05385433112963 OK ( 0.29 sec) h2o_lsd-ot.inp -348.56201309940315 OK ( 4.93 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.39 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.37 sec) hf_z.inp -499.28113628477740 OK ( 0.39 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.31 sec) H2O-PDDG.inp -327.87747718063770 OK ( 0.07 sec) b2h6_pm6.inp -191.26932146375535 OK ( 0.28 sec) ch2o_pm6.inp -440.23051289700749 OK ( 0.42 sec) hcn_pm6.inp -314.52868313880828 OK ( 0.31 sec) md.inp -233.396761017509334 OK ( 3.53 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.71 sec) hcl.inp -279.22122951626665 OK ( 2.87 sec) hcl_ot.inp -279.22471953339755 OK ( 7.52 sec) hcl_z.inp -279.21403016786417 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest-2-1 (114 of 235) done in 41.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587665 OK ( 1.08 sec) Ar-ref-2.inp -42.09263109461516 OK ( 1.46 sec) Ar-ref-3.inp -42.11488990470016 OK ( 9.74 sec) Ar-ref-4.inp -42.28547136845752 OK ( 12.88 sec) Ar-ref-5.inp -42.11488990470019 OK ( 4.09 sec) Ar-ref-6.inp -42.28547136845753 OK ( 4.80 sec) Ar-ref-7.inp -42.28547136845754 OK ( 5.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sparsity (116 of 235) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-excl-G (132 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 7.98 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672462 OK ( 8.74 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209011 OK ( 10.46 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230254 OK ( 2.09 sec) Ar_neumann.inp -21.07453252008566 OK ( 22.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ps-implicit-1-2 (113 of 235) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/ATOM/regtest-2 (133 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-3 (131 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289278 OK ( 7.05 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372851 OK ( 7.71 sec) CH3-BP-CAUCHY.inp -7.36936246289280 OK ( 8.02 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372851 OK ( 8.18 sec) CH4-BP-MO_DIAG.inp -8.07859057522422 OK ( 4.94 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522421 OK ( 4.75 sec) CH4-BP-NONE.inp -8.07630758920121 OK ( 4.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-admm-2 (117 of 235) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-lrigpw (134 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288449 OK ( 1.48 sec) extrap-2.inp -34.29743973262725 OK ( 1.95 sec) extrap-3.inp -34.29743973259222 OK ( 1.72 sec) extrap-4.inp -23.96820372058747 OK ( 1.71 sec) extrap-5.inp -34.29743973259223 OK ( 1.81 sec) extrap-6.inp -34.29743996643140 OK ( 1.42 sec) extrap-7.inp -24.76644638274707 OK ( 1.61 sec) extrap-8.inp -34.29743818524954 OK ( 1.33 sec) extrap-9.inp -34.29743969070996 OK ( 1.77 sec) extrap-10.inp -34.29743973259223 OK ( 1.40 sec) extrap-1-far.inp -34.03789137521018 OK ( 1.48 sec) extrap-2-far.inp -34.03789135561560 OK ( 1.51 sec) extrap-3-far.inp -34.03789135566727 OK ( 1.35 sec) extrap-4-far.inp -34.03789135568094 OK ( 1.72 sec) extrap-5-far.inp -34.03789135566728 OK ( 1.46 sec) extrap-6-far.inp -34.03789123925027 OK ( 1.24 sec) extrap-7-far.inp -34.03789133026785 OK ( 1.45 sec) extrap-8-far.inp -34.03789135566645 OK ( 1.37 sec) extrap-9-far.inp -34.03789156693584 OK ( 1.78 sec) extrap-10-far.inp -34.03789135566728 OK ( 1.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-md-extrap (122 of 235) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-lrigpw-2 (135 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041156 OK ( 1.33 sec) H2-big-2.inp -27.808422055528286 OK ( 1.22 sec) H2-big-3.inp -27.808586398678845 OK ( 1.46 sec) H2-big-4.inp -27.808505168773845 OK ( 1.48 sec) H2-big-5.inp -18.233645147453608 OK ( 0.68 sec) H2-big-6.inp -18.233645147453608 OK ( 0.59 sec) H2-big-7.inp -27.808422055041152 OK ( 2.76 sec) H2-big-8.inp -27.808422055041152 OK ( 2.79 sec) H2-big-9.inp -27.808395635731483 OK ( 1.29 sec) H2-big-10.inp -27.861568653492032 OK ( 5.28 sec) H2-big-11.inp -27.861590944662161 OK ( 10.96 sec) H2-big-12.inp -27.808422055041152 OK ( 1.27 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.45 sec) H2-big-nimages.inp -27.808422055041142 OK ( 1.41 sec) H2O-32-dftb-ls-2.inp -32.574187281046832 OK ( 0.33 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537340 OK ( 1.09 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dm-ls-scf-1 (120 of 235) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-admm-3 (136 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 4.71 sec) H2O-meta.inp -17.16168353864566 OK ( 3.98 sec) H2O-meta_res0.inp -17.16173774136353 OK ( 1.83 sec) H2O-meta_res1.inp -17.16200759021189 OK ( 0.98 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 2.33 sec) H2O-meta_res3.inp -17.16211383661781 OK ( 2.46 sec) H2O-tpss.inp -34.47564039699694 OK ( 2.06 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 1.89 sec) farming.inp - OK ( 4.46 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 4.22 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.33 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-2-2 (125 of 235) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gw-cubic (137 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134795 OK ( 26.97 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041273 OK ( 13.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ps-implicit-2-3 (124 of 235) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-double-hybrid-1 (138 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524882 OK ( 8.21 sec) CH3-BP-NONE_DM.inp -7.36784986949240 OK ( 8.08 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 8.12 sec) CH4-BP-NONE_DM.inp -8.07630758920140 OK ( 4.60 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364430 OK ( 4.55 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824596 OK ( 4.24 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 5.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-admm-dm (121 of 235) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mp2-4 (139 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.33 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.69 sec) nh3-meta-ref.inp - OK ( 0.39 sec) nh3-meta-ref2.inp - OK ( 0.12 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.58 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.65 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.74 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.66 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.74 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.70 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.08 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.08 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.19 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.23 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.22 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.21 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.07 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.24 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.24 sec) loop.inp -0.110975214201E+01 OK ( 0.43 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.16 sec) cyhex.inp 0.334467445119E-01 OK ( 0.19 sec) cycbut.inp 0.146699955633E+00 OK ( 0.23 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.09 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.10 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.11 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.10 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.92 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.18 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.38 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.16 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.20 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.20 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.81 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.57 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.17 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.13 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.65 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.71 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.63 sec) nh3-meta-walks_2r.inp 0.146633526491E-01 OK ( 0.62 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.16 sec) lewis.inp -25.423499443424980 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-4 (127 of 235) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sym-3 (140 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest H2O-MNDO.inp -351.41062851273358 OK ( 0.27 sec) c2h4.inp -311.78373390456750 OK ( 0.21 sec) ch2o.inp -475.58698781898755 OK ( 0.24 sec) ch4.inp -180.05471494670991 OK ( 0.09 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272000 OK ( 0.34 sec) h2o_lsd.inp -348.56201315083564 OK ( 0.46 sec) h2op.inp -325.35457974557704 OK ( 0.17 sec) hcn.inp -346.49686119222838 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.21 sec) nh4.inp -256.98965446201555 OK ( 0.12 sec) st.inp -2068.33296096496042 OK ( 0.90 sec) ch4-ot.inp -180.05385433112980 OK ( 0.28 sec) h2o_lsd-ot.inp -348.56201309940354 OK ( 5.08 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509773 OK ( 0.49 sec) NO2-ROKS.inp -746.41195754911598 OK ( 0.55 sec) c2h4_rm1.inp -306.76506723638983 OK ( 0.10 sec) h2op_2.inp -329.25843416312529 OK ( 0.84 sec) h2po4.inp -2630.34613336731400 OK ( 3.58 sec) geom.inp -5484.98115383718505 OK ( 5.17 sec) b2h6_pm6.inp -191.26932146375435 OK ( 0.26 sec) ch2o_pm6.inp -440.23051289700857 OK ( 0.23 sec) hcn_pm6.inp -314.52868313880640 OK ( 0.19 sec) H2O-MNDOD.inp -351.41062850631897 OK ( 0.32 sec) hcl.inp -277.98253318495529 OK ( 0.08 sec) brcl.inp -421.70439235613446 OK ( 0.17 sec) sih_x.inp -96.26092844300443 OK ( 0.08 sec) sih_y.inp -96.26092844300446 OK ( 0.08 sec) tio.inp -349.24954119989445 OK ( 0.10 sec) tio_noheader.inp -349.24954119989445 OK ( 0.13 sec) H2O-MNDO-si.inp -351.41062850810101 OK ( 0.05 sec) H2O-MNDO-si-nc.inp -351.41062851273358 OK ( 0.07 sec) h2o_gks.inp -312.50238362395925 OK ( 0.06 sec) h2o_gks_p.inp -312.50255232278306 OK ( 1.09 sec) h2o_gks_e.inp -312.28506268668906 OK ( 0.92 sec) ice-ewald-mol.inp -2502.02061965270059 OK ( 0.58 sec) ice-ewald-nomol.inp -2502.02061965270059 OK ( 0.57 sec) ice-ewald-r_cut.inp -2502.01852258319150 OK ( 0.55 sec) dimer_atprop.inp -697.08211512092328 OK ( 1.10 sec) h2o_vib.inp 1922.908930 OK ( 3.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest (119 of 235) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-6-4 (141 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-excl-R (130 of 235) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/LIBTEST (142 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.18 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.36 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.31 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.68 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.22 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.37 sec) al2o3.inp -0.281494799779E+03 OK ( 0.84 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.95 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.39 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.37 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.40 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.41 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.24 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.29 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.33 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.71 sec) NaCl.inp -0.754271873807E+02 OK ( 0.55 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.48 sec) water_2_TS.inp -0.0007023080 OK ( 2.85 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.73 sec) argon.inp -0.0001787063 OK ( 2.04 sec) 2d_pot.inp -0.3565450054 OK ( 0.04 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.36 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.38 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.36 sec) agpt.inp -0.292077327941E+01 OK ( 0.78 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.14 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.03 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-3 (128 of 235) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-5-vib (143 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.91 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.98 sec) dftd3_t6.inp -84.2986351038 OK ( 4.44 sec) dftd3_t7.inp -84.2986244998 OK ( 3.72 sec) dftd3_t8.inp -0.00115782786021 OK ( 7.40 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.61 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.62 sec) dftd3_t11.inp -84.2986400085 OK ( 4.25 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.37 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.64 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.65 sec) argon-vdW-DF1.inp -85.01056741077615 OK ( 1.53 sec) argon-vdW-DF2.inp -85.17259771466482 OK ( 1.28 sec) argon-vdW-DF-cx.inp -84.51209337687467 OK ( 1.30 sec) argon-vdW-DF1-C09.inp -84.47124087399082 OK ( 1.37 sec) argon-vdW-DF-optB88.inp -84.80655410403902 OK ( 2.19 sec) argon-vdW-DF-optPBE.inp -84.80939078848489 OK ( 2.48 sec) argon-vdW-DF2-b86r.inp -84.59933848151860 OK ( 1.20 sec) argon-vdW-DF-cx0p.inp -42.28866253952496 OK ( 20.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dft-vdw-corr-2 (115 of 235) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hfx-stress (144 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-excl-G (132 of 235) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-admm-1 (145 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.68 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.36 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 7.94 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 6.59 sec) H2Om.inp -75.90112324269236 OK ( 6.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-epr-1 (126 of 235) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sym-4 (146 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346215947691 OK ( 9.25 sec) H2O_B2PLYP.inp -76.294872753305555 OK ( 4.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-double-hybrid-1 (138 of 235) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223442 OK ( 6.94 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401854 OK ( 3.17 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312669 OK ( 2.96 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702243 OK ( 7.22 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245514560 OK ( 2.65 sec) Li-hybrid-MCY3.inp -7.46323602712915 OK ( 11.21 sec) Ne-hybrid-MCY3.inp -128.86159937468798 OK ( 3.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hybrid-3 (129 of 235) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sym-2 (147 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.25 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.03 sec) He_4.inp -1.344280962964 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.10 sec) F_2.inp -24.171954774816 OK ( 0.10 sec) F_3.inp -24.171954774816 OK ( 0.10 sec) F_4.inp -23.517790822115 OK ( 0.06 sec) F_5.inp -23.437623684262 OK ( 0.06 sec) U.inp -25598.253318868759 OK ( 5.71 sec) Ru.inp -15.9518066199 OK ( 2.37 sec) Ru_basis.inp -15.951806619855 OK ( 0.04 sec) Ru_conf.inp -15.9897774741 OK ( 4.48 sec) atom_1.inp -0.462506882641 OK ( 0.09 sec) atom_2.inp -0.356859139125 OK ( 0.08 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.07 sec) atom_5.inp -0.462506882641 OK ( 0.05 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.02 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046108 OK ( 0.30 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.04 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0627791435 OK ( 0.15 sec) slater_7.inp -2.8616551247 OK ( 0.69 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615443522 OK ( 0.25 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751072 OK ( 2.79 sec) C.inp -37.799871796427 OK ( 0.23 sec) C_ADMM.inp -37.758721798836 OK ( 0.20 sec) C_tpss.inp -37.801438870459 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/ATOM/regtest-2 (133 of 235) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sym-5 (149 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gapw-3 (148 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135154 OK ( 0.84 sec) C4H10-qmmm-gauss-1.inp -27.99615935895866 OK ( 0.49 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.62 sec) C4H10-qmmm-gauss-3.inp -16.28646466218870 OK ( 1.15 sec) C4H10-qmmm-gauss-4.inp -14.20640099629948 OK ( 1.24 sec) C4H10-qmmm-gauss-5.inp -14.20640099629950 OK ( 1.11 sec) C4H10-qmmm-gauss-6.inp -14.20640099629962 OK ( 1.23 sec) C4H10-qmmm-gauss-7.inp -14.93841856898772 OK ( 1.28 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.64 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.73 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.54 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.62 sec) sio2-qmmm-gauss-1.inp -487.25602647620701 OK ( 1.59 sec) sio2-qmmm-gauss-2.inp -487.31898447629737 OK ( 1.54 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 0.96 sec) constr.inp -28.2314151412 OK ( 2.98 sec) C4H10-qmmm-gauss-12.inp -14.20640099629963 OK ( 1.20 sec) constr_hb_mm.inp -30.72831524242599 OK ( 2.04 sec) constr_hb_qm.inp -30.55019251857211 OK ( 2.28 sec) water_3_dist.inp -0.171314409831E+02 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-3 (131 of 235) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ri-laplace-mp2 (150 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.06 sec) c_27_Cementite.inp - OK ( 0.09 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.11 sec) c_27_CrB.inp - OK ( 0.06 sec) c_27_Cu3Sb.inp - OK ( 0.06 sec) c_27_CuSbS2.inp - OK ( 0.10 sec) c_27_CuTe.inp - OK ( 0.05 sec) c_27_Fe2C.inp - OK ( 0.06 sec) c_27_FeB.inp - OK ( 0.07 sec) c_27_FeS2.inp - OK ( 0.06 sec) c_27_Ga3Pt5.inp - OK ( 0.08 sec) c_27_GeS.inp - OK ( 0.05 sec) c_27_gPu.inp - OK ( 0.04 sec) c_27_HgCl2.inp - OK ( 0.06 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.10 sec) c_27_MgB2C2.inp - OK ( 0.20 sec) c_27_MgB4.inp - OK ( 0.12 sec) c_27_MnP.inp - OK ( 0.09 sec) c_27_MoPt2.inp - OK ( 0.06 sec) c_27_PbCl2.inp - OK ( 0.06 sec) c_27_PtSn4.inp - OK ( 0.06 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.09 sec) c_27_Sb2S3.inp - OK ( 0.09 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.06 sec) c_27_TiO2.inp - OK ( 0.12 sec) c_27_TiS2.inp - OK ( 0.06 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.02 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.08 sec) c_28_CoU.inp - OK ( 0.05 sec) c_28_CuPt.inp - OK ( 0.05 sec) c_28_Ga4Ni.inp - OK ( 0.10 sec) c_28_NH3.inp - OK ( 0.08 sec) c_28_NiSSb.inp - OK ( 0.10 sec) c_29_Al12W.inp - OK ( 0.08 sec) c_29_aN2.inp - OK ( 0.06 sec) c_29_BC8.inp - OK ( 0.06 sec) c_29_bixbyite.inp - OK ( 0.23 sec) c_29_SC16.inp - OK ( 0.08 sec) c_29_skutterudite.inp - OK ( 0.08 sec) c_2_aPu.inp - OK ( 0.09 sec) c_2_Cf.inp - OK ( 0.04 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.18 sec) c_31_AsCu3S4.inp - OK ( 0.15 sec) c_31_C3Pu2.inp - OK ( 0.10 sec) c_31_cl16.inp - OK ( 0.05 sec) c_31_Cu5Zn8.inp - OK ( 0.12 sec) c_31_Fe4C.inp - OK ( 0.05 sec) c_31_MgAgAs.inp - OK ( 0.12 sec) c_31_MgSnCu4.inp - OK ( 0.11 sec) c_31_SiF4.inp - OK ( 0.06 sec) c_31_sulvanite.inp - OK ( 0.08 sec) c_31_zincblende.inp - OK ( 0.07 sec) c_32_Ag2O.inp - OK ( 0.07 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sym-3 (140 of 235) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sym-1 (151 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463569 OK ( 10.85 sec) H2O_ADMM_MP2.inp -17.098151921443403 OK ( 13.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mp2-4 (139 of 235) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-4-3 (152 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198121 OK ( 4.88 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522421 OK ( 4.39 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 4.85 sec) CH4-BP-CAUCHY.inp -8.07859057522421 OK ( 4.43 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 4.75 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 5.36 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003351740 OK ( 5.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-admm-3 (136 of 235) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-1-2 (153 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.06 sec) c_8_Fe2P.inp - OK ( 0.06 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.05 sec) c_9_LiNbO3.inp - OK ( 0.08 sec) c_9_moissanite.inp - OK ( 0.06 sec) c_9_NiS.inp - OK ( 0.06 sec) c_s24_CrCl3.inp - OK ( 0.10 sec) G_C1.inp - OK ( 0.03 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.03 sec) G_C3.inp - OK ( 0.03 sec) G_C3v.inp - OK ( 0.03 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 ( 0.12 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.04 sec) G_C8.inp - OK ( 0.02 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.04 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.01 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 ( 0.02 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.04 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.04 sec) G_D6h.inp - OK ( 0.03 sec) G_D6.inp - OK ( 0.02 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 ( 0.04 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.04 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.08 sec) G_Kh.inp - OK ( 0.02 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.03 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.03 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.06 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sym-5 (149 of 235) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-1-3 (154 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664197 OK ( 1.65 sec) c8_broy.inp -43.77621008751551 OK ( 1.77 sec) c8_broy_gop.inp -44.22132785406084 OK ( 3.18 sec) c8_broy_gapw.inp -41.31719460954862 OK ( 3.24 sec) c8_broy_gapw_gop.inp -41.82739236901939 OK ( 6.81 sec) Ne_nlcc_md.inp -70.15254024270205 OK ( 4.76 sec) c8_broy_elpa.inp -43.77621008751689 OK ( 1.83 sec) Ne_GAPW_nlcc_md.inp -70.17028025545552 OK ( 4.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-6-4 (141 of 235) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-rtp-2 (155 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.08 sec) c_17_sCrFe.inp - OK ( 0.29 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.06 sec) c_17_TCC.inp - OK ( 0.05 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.08 sec) c_17_zircon.inp - OK ( 0.11 sec) c_1_AsKSe2.inp - OK ( 0.12 sec) c_1_FeS2.inp - OK ( 0.06 sec) c_21_bainite.inp - OK ( 0.06 sec) c_21_bquartz.inp - OK ( 0.06 sec) c_21_CrSi2.inp - OK ( 0.05 sec) c_21_Mg2Ni.inp - OK ( 0.07 sec) c_22_Al5C3N.inp - OK ( 0.12 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.08 sec) c_22_moissanite6.inp - OK ( 0.12 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.08 sec) c_23_Fe2P.inp - OK ( 0.09 sec) c_23_KAgCN2.inp - OK ( 0.13 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.12 sec) c_24_AlCCr2.inp - OK ( 0.09 sec) c_24_AlN3Ti4.inp - OK ( 0.10 sec) c_24_AsTi.inp - OK ( 0.07 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.06 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.08 sec) c_24_CoSn.inp - OK ( 0.05 sec) c_24_Ctb.inp - OK ( 0.06 sec) c_24_Cu2Te.inp - OK ( 0.05 sec) c_24_CuS.inp - OK ( 0.11 sec) c_24_graphite.inp - OK ( 0.04 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.05 sec) c_24_lavesC14.inp - OK ( 0.09 sec) c_24_lavesC36.inp - OK ( 0.16 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.05 sec) c_24_londsalite.inp - OK ( 0.07 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.06 sec) c_24_Ni3Sn.inp - OK ( 0.06 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.07 sec) c_24_W2B5.inp - OK ( 0.21 sec) c_25_AgAuSe.inp - OK ( 0.07 sec) c_25_AlPS4.inp - OK ( 0.08 sec) c_25_BaS3.inp - OK ( 0.07 sec) c_27_aIrV.inp - OK ( 0.06 sec) c_27_aNp.inp - OK ( 0.06 sec) c_27_aS.inp - OK ( 0.17 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.24 sec) c_27_CaCl2.inp - OK ( 0.05 sec) c_27_CaTiO3.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sym-2 (147 of 235) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-6-3 (156 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.11 sec) wat_freq_norot.inp 1736.710173 OK ( 0.13 sec) wat_freq_freeze.inp -37.593284 OK ( 0.09 sec) wat_mode_sel.inp 3370.325146 OK ( 0.10 sec) wat_mode_sel_range.inp 1736.718534 OK ( 0.08 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.36 sec) N3dye_geoopt.inp 0.5616272352 OK ( 14.68 sec) N3dye_vib_bfgs.inp 1503.826605 OK ( 3.37 sec) N3dye_vib_bfgs2.inp 1721.151832 OK ( 1.33 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.28 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.38 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.30 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.27 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-5-vib (143 of 235) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-15 (157 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.28 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.13 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.18 sec) c_32_Ca33Ge.inp - OK ( 0.17 sec) c_32_Ca7Ge.inp - OK ( 0.31 sec) c_32_causterite.inp - OK ( 0.22 sec) c_32_cferrite.inp - OK ( 0.82 sec) c_32_Cr23C6.inp - OK ( 0.61 sec) c_32_Cr3Si.inp - OK ( 0.09 sec) c_32_CsCl.inp - OK ( 0.06 sec) c_32_Cu2Mg.inp - OK ( 0.19 sec) c_32_Cu3Au.inp - OK ( 0.08 sec) c_32_diamond.inp - OK ( 0.11 sec) c_32_F3W3C.inp - OK ( 0.38 sec) c_32_fcc.inp - OK ( 0.15 sec) c_32_ferrite.inp - OK ( 0.24 sec) c_32_fluorite.inp - OK ( 0.22 sec) c_32_Ga4Ni3.inp - OK ( 0.29 sec) c_32_hausterite.inp - OK ( 0.20 sec) c_32_Heusler.inp - OK ( 0.41 sec) c_32_hferrite16.inp - OK ( 0.21 sec) c_32_hferrite54.inp - OK ( 0.23 sec) c_32_La2O3.inp - OK ( 0.12 sec) c_32_NaCl.inp - OK ( 0.25 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.24 sec) c_32_Pt3O4.inp - OK ( 0.10 sec) c_32_Sb2Tl7.inp - OK ( 0.19 sec) c_32_Si34.inp - OK ( 0.27 sec) c_32_Si46.inp - OK ( 0.20 sec) c_32_spinel.inp - OK ( 0.25 sec) c_32_UB12.inp - OK ( 0.21 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.05 sec) c_5_AgAuTe4.inp - OK ( 0.08 sec) c_5_AlCl3.inp - OK ( 0.06 sec) c_5_AsCu3S4.inp - OK ( 0.10 sec) c_5_aSe.inp - OK ( 0.14 sec) c_5_AsGa.inp - OK ( 0.06 sec) c_5_AsK3S4.inp - OK ( 0.10 sec) c_5_Au5Mn2.inp - OK ( 0.04 sec) c_5_AuTe2.inp - OK ( 0.06 sec) c_5_B2Pd5.inp - OK ( 0.12 sec) c_5_bSe.inp - OK ( 0.09 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.07 sec) c_5_CuO.inp - OK ( 0.05 sec) c_5_FeCaSi2O6.inp - OK ( 0.12 sec) c_5_GeS2.inp - OK ( 0.06 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.06 sec) c_5_NiTi.inp - OK ( 0.06 sec) c_5_O2.inp - OK ( 0.10 sec) c_5_P84.inp - OK ( 0.42 sec) c_5_PdSn2.inp - OK ( 0.08 sec) c_5_Pu.inp - OK ( 0.06 sec) c_5_ZrO2.inp - OK ( 0.09 sec) c_7_AgZn.inp - OK ( 0.08 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.10 sec) c_7_FeTiO3.inp - OK ( 0.10 sec) c_7_PdAl.inp - OK ( 0.16 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sym-4 (146 of 235) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hybrid-2 (158 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gapw-3 CO.inp -113.27555193628930 OK ( 3.03 sec) CO_xastpxhh.inp -103.60211898340641 OK ( 9.13 sec) CO_xastpval.inp -113.27555193676163 OK ( 0.69 sec) CO_xastpxhh_loclist.inp -89.94440214346149 OK ( 1.52 sec) CO_xes_core1homo0.inp -112.77416154443807 OK ( 4.44 sec) CO_xes_core0.5.inp -103.51266887220328 OK ( 7.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gapw-3 (148 of 235) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dm-ls-scf-2 (159 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.09 sec) c_10_Al3Ni2.inp - OK ( 0.05 sec) c_10_aSm.inp - OK ( 0.04 sec) c_10_BaPtSb.inp - OK ( 0.06 sec) c_10_bB.inp - OK ( 0.79 sec) c_10_Bi2Te3.inp - OK ( 0.05 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.07 sec) c_10_Fe7W6.inp - OK ( 0.10 sec) c_10_H3Ho.inp - OK ( 0.13 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.07 sec) c_10_Mo2B5.inp - OK ( 0.12 sec) c_10_omega.inp - OK ( 0.05 sec) c_10_WC.inp - OK ( 0.05 sec) c_12_Al2CdS4.inp - OK ( 0.05 sec) c_12_BPO4.inp - OK ( 0.08 sec) c_13_MoNi4.inp - OK ( 0.06 sec) c_13_PdS.inp - OK ( 0.07 sec) c_13_Te4Ti5.inp - OK ( 0.09 sec) c_14_cristaobalite.inp - OK ( 0.07 sec) c_14_keatite.inp - OK ( 0.19 sec) c_14_ST12.inp - OK ( 0.07 sec) c_15_BaS3.inp - OK ( 0.05 sec) c_15_chalcopyrite.inp - OK ( 0.14 sec) c_15_PZT.inp - OK ( 0.10 sec) c_15_stannite.inp - OK ( 0.08 sec) c_17_Al2Cu.inp - OK ( 0.06 sec) c_17_Al3Ti.inp - OK ( 0.09 sec) c_17_Al3Zr.inp - OK ( 0.07 sec) c_17_Al4Ba.inp - OK ( 0.12 sec) c_17_anatase.inp - OK ( 0.08 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.10 sec) c_17_AuCu.inp - OK ( 0.05 sec) c_17_B50.inp - OK ( 0.32 sec) c_17_bBeO.inp - OK ( 0.05 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.06 sec) c_17_Cu2Sb.inp - OK ( 0.04 sec) c_17_CuTi3.inp - OK ( 0.06 sec) c_17_Ga2Hf.inp - OK ( 0.06 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.07 sec) c_17_In2S3.inp - OK ( 0.12 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.09 sec) c_17_Mn12Th.inp - OK ( 0.08 sec) c_17_Mn3O4.inp - OK ( 0.08 sec) c_17_MoB.inp - OK ( 0.07 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.07 sec) c_17_NbNi8.inp - OK ( 0.08 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sym-1 (151 of 235) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-4-2 (160 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 6.50 sec) G0W0_H2O_PBE_periodic.inp 16.42 OK ( 9.62 sec) G0W0_OH_PBE.inp 11.65 OK ( 10.34 sec) G0W0_kpoints_H2O.inp 15.20 OK ( 7.05 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 2.27 sec) G0W0_OH_PBE_svd.inp 11.65 OK ( 10.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gw-cubic (137 of 235) done in 48.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 12.88 sec) ch3.inp 2.83902802E+01 OK ( 5.99 sec) ch4-admm.inp -7.10694635E+00 OK ( 11.21 sec) h2o.inp 1.26297506E+01 OK ( 4.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hfx-stress (144 of 235) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/DFTB/regtest-nonscc (161 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-2 (162 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731283973 OK ( 9.70 sec) H2_tz2p_lri_diag.inp -1.05776908391374 OK ( 3.18 sec) H2_tz2p_lri_ot.inp -1.10263848158174 OK ( 3.02 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.45 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.61 sec) O2_debug_ints.inp - OK ( 3.66 sec) H2O_lri_stress.inp -17.14960221353881 OK ( 2.85 sec) H2O_lri_inv_autoselect.inp -17.14529622380432 OK ( 1.29 sec) H2O_lri_shg.inp -10.25090613732853 OK ( 1.70 sec) H2O_lri_molopt.inp -17.16069003141006 OK ( 11.96 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-lrigpw (134 of 235) done in 59.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483387 OK ( 8.80 sec) RI_laplace_MP2_CH3.inp -7.261764758834910 OK ( 10.58 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493404 OK ( 9.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ri-laplace-mp2 (150 of 235) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest-4 (163 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615058 OK ( 1.79 sec) HeH-cdft-newton-fd1.inp -2.432124885760035 OK ( 6.06 sec) HeH-cdft-md-newton-1-1.inp -2.438122049095631 OK ( 3.49 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661477720 OK ( 4.63 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478347 OK ( 4.76 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301747 OK ( 4.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-4-3 (152 of 235) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-shell-pol (165 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nmr-5 (164 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/LIBTEST test_01.inp - OK ( 6.22 sec) test_02.inp - OK ( 1.60 sec) test_pw.inp - OK ( 0.17 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 12.32 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.12 sec) test_cp_fm_gemm_02.inp - OK ( 0.21 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.11 sec) dbcsr_multistack.inp - OK ( 0.31 sec) dbcsr_types.inp - OK ( 0.38 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.43 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.48 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.40 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.44 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.33 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.33 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.26 sec) dbcsr_io_1.inp - OK ( 0.10 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.15 sec) test_eri_mme_accuracy.inp - OK ( 1.22 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.56 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.30 sec) test_eri_mme_performance.inp - OK ( 3.93 sec) test_minimax.inp - OK ( 0.85 sec) test_shg_integrals_01.inp - OK ( 2.09 sec) test_shg_integrals_02.inp - OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/LIBTEST (142 of 235) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-stress (166 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148548151 OK ( 4.02 sec) si8_lsd_broy_wc_list.inp 992.1692767031 OK ( 4.19 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503497 OK ( 4.10 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 3.94 sec) c8_kerker.inp -44.11857062837852 OK ( 0.87 sec) c8_pmix.inp -43.56688833744322 OK ( 0.96 sec) c8_pmix_gapw.inp -41.11266625407767 OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-6-3 (156 of 235) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hirshfeld (167 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.17 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.12 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.24 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.29 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.10 sec) ethene.inp 0.300193181240E-02 OK ( 0.31 sec) butane.inp 0.465913117368E-01 OK ( 0.96 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.09 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.29 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.44 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.29 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.32 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.34 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.26 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.26 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.17 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.44 sec) h2po4.inp -0.793833783008E+01 OK ( 0.71 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.97 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.48 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.33 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.12 sec) water_intern.inp 0.326709021725E-02 OK ( 0.05 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.11 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.12 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-1-2 (153 of 235) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-image (168 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.10 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.74 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.16 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.07 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 1.00 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.15 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.54 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.10 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.48 sec) H2-rtp-efield.inp -0.82968796540244 OK ( 1.55 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 2.16 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 2.26 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 2.16 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 0.95 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467136 OK ( 3.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-rtp-2 (155 of 235) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/NEB/regtest-4 (169 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289278 OK ( 6.77 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289279 OK ( 6.67 sec) CH3-BP-NONE.inp -7.36784986949240 OK ( 6.93 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 7.49 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636704031 OK ( 6.58 sec) CH3-BP-NO_CORR_GAPW.inp -38.83876742762483 OK ( 8.72 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-admm-1 (145 of 235) done in 53.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.38 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.63 sec) H+.inp 0.016349647995117 OK ( 0.45 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.31 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.09 sec) multipole_charge.inp -15.287642442896619 OK ( 0.07 sec) multipole_charge_check.inp -15.287641646632469 OK ( 0.06 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.02 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 ( 0.01 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.19 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.55 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.31 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 2.48 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.98 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.88 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 4.87 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105300 OK ( 3.60 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.23 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.87 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-1-3 (154 of 235) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-meta (170 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mp2-2 (171 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600325789332 OK ( 10.82 sec) 2H2O_dpa_2.inp -34.38595415843702 OK ( 10.66 sec) 2H2O_dpa_3.inp -34.38555797775387 OK ( 11.92 sec) 2H2O_dpa_4.inp -34.32111683492307 OK ( 8.89 sec) 2H2O_dpa_5.inp -34.38555806764252 OK ( 15.41 sec) 2H2O_dpa_6.inp -34.32111667564935 OK ( 14.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-lrigpw-2 (135 of 235) done in 74.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 0.38 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.70 sec) ace_ala_nme_pm6_02.inp -67.527159993648411 OK ( 1.71 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.78 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 1.00 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 0.95 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 0.99 sec) ace_ala_nme_pm6_07.inp -67.527158377838077 OK ( 1.55 sec) ace_ala_nme_pm6_08.inp -67.527158407493971 OK ( 1.61 sec) ace_ala_nme_pm6_09.inp -67.527158278715888 OK ( 1.49 sec) ace_ala_nme_pm6_10.inp -67.527153757776659 OK ( 0.96 sec) ace_ala_nme_pm6_11.inp -67.527164857033085 OK ( 1.22 sec) ace_ala_nme_pm6_12.inp -67.527164857033085 OK ( 0.93 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.43 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.51 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dm-ls-scf-2 (159 of 235) done in 24.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 2.02 sec) HeH-cdft-newton-fd1backward.inp -2.80098998811377 OK ( 1.57 sec) HeH-cdft-newton-fd2.inp -2.71319843566591 OK ( 1.98 sec) HeH-cdft-newton-fd1central.inp -2.76357349277352 OK ( 1.99 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852827125799 OK ( 5.27 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516493 OK ( 1.26 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811934036 OK ( 6.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-4-2 (160 of 235) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-2-1 (173 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581145 OK ( 3.01 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728380 OK ( 4.28 sec) CH3-hybrid-handh-lsd.inp -39.50416074421450 OK ( 3.77 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535643 OK ( 3.64 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303294 OK ( 3.72 sec) NE-hybrid-HSE03-lda.inp -128.91384797313995 OK ( 3.84 sec) NE-hybrid-HSE06-lda.inp -128.80112152310463 OK ( 4.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hybrid-2 (158 of 235) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dft-vdw-corr-1 (174 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/DFTB/regtest (175 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429203247 OK ( 8.91 sec) input_shell.inp -178.836492432758206 OK ( 7.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-shell-pol (165 of 235) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/xTB/regtest (176 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.07 sec) ch2o-2.inp -5.82159061359820 OK ( 0.14 sec) ch2o-3.inp -5.81373413468792 OK ( 0.13 sec) ch2o-r.inp -5.81373413468792 OK ( 0.13 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 ( 0.11 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.73 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.78 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.48 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.75 sec) MoS.inp -2.99616182900092 OK ( 0.37 sec) n2.inp -4.86560729572791 OK ( 0.63 sec) s2.inp -4.83731808711857 OK ( 0.13 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.07 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.35 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.68 sec) co2_1.inp -8.55586246566686 OK ( 0.05 sec) co2_2.inp -8.55586246566685 OK ( 0.08 sec) co2_3.inp -8.55586246566685 OK ( 0.06 sec) si_kp1.inp -10.06358203475393 OK ( 0.74 sec) si_kp2.inp - OK ( 9.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/DFTB/regtest-nonscc (161 of 235) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-9 (177 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ot-refine-2 (172 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest-4 4ring1.inp -596.99320460890226 OK ( 2.14 sec) 4ring2.inp -596.99253717962313 OK ( 2.09 sec) 5ring1.inp -747.21035426293736 OK ( 2.03 sec) 5ring2.inp -747.21035426293020 OK ( 2.21 sec) 5ring3.inp -747.20965558442106 OK ( 2.26 sec) 6ring1.inp -896.90110401254969 OK ( 2.08 sec) 6ring2.inp -896.90118006227090 OK ( 2.58 sec) 6ring3.inp -896.90058084917837 OK ( 2.09 sec) 6ring4.inp -896.90057395773317 OK ( 2.29 sec) 6ring5.inp -896.90289319869919 OK ( 2.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest-4 (163 of 235) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-gapw (178 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.32 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.36 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.32 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.32 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.25 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.38 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.43 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.35 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452882E-02 OK ( 5.94 sec) mtd_test0_hill.inp -0.827793953457E-02 OK ( 6.53 sec) mtd_test0_cuthill.inp -0.876148635003E-02 OK ( 7.05 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 6.43 sec) mtd_test0_cuthillslow.inp -0.980794744891E-02 OK ( 6.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-15 (157 of 235) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-4-1 (179 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 2.25 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 4.66 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 3.65 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 6.86 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-stress (166 of 235) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576939 OK ( 0.48 sec) htest_2.inp -17.14603641576940 OK ( 0.42 sec) htest_3.inp -17.14603641576940 OK ( 0.46 sec) htest_4.inp -17.14603641576939 OK ( 0.41 sec) htest_5.inp -17.14603641576940 OK ( 0.35 sec) htest_6.inp -17.14603641576940 OK ( 0.58 sec) htest_7.inp -17.13771713040776 OK ( 0.74 sec) htest_8.inp -17.13771713040776 OK ( 0.71 sec) htest_9.inp -17.13771713040776 OK ( 0.83 sec) hlsd_1.inp -16.81101156919301 OK ( 1.21 sec) hlsd_2.inp -16.81101156919300 OK ( 1.07 sec) hlsd_3.inp -16.81101156919301 OK ( 0.88 sec) hlsd_4.inp -16.81101156919300 OK ( 0.88 sec) hlsd_5.inp -16.81101156919300 OK ( 0.99 sec) hlsd_6.inp -16.80070757657569 OK ( 1.05 sec) hlsd_7.inp -16.80070757657567 OK ( 1.28 sec) hlsd_8.inp -16.80070757657568 OK ( 1.25 sec) hlsd_9.inp -16.80070757657569 OK ( 1.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hirshfeld (167 of 235) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-1-1 (181 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.59 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.49 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.88 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 6.56 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 6.48 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 3.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nmr-5 (164 of 235) done in 26.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.29 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.45 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.24 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.09 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.12 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.10 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.10 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.12 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.26 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.11 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.48 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.14 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.12 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.38 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.69 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.71 sec) sod.inp 0.119421504330E+02 OK ( 0.18 sec) sod2.inp 0.119421504330E+02 OK ( 0.34 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.01 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.98 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.31 sec) H2O-ST_debug.inp 0.0000019832 OK ( 5.65 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.29 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.27 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.70 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.83 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-2 (162 of 235) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-14 (183 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-chi-1 (182 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-4 (180 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.16 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.10 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.11 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.10 sec) epc_1.inp -4.07357205844602 OK ( 0.12 sec) epc_2.inp -4.07355023693330 OK ( 0.10 sec) epc_3.inp -4.10500910796087 OK ( 0.12 sec) epc_4.inp -4.07358020377115 OK ( 0.31 sec) fdeb_1.inp - OK ( 1.07 sec) fdeb_2.inp - OK ( 1.03 sec) fdeb_3.inp - OK ( 1.06 sec) fdeb_4.inp - OK ( 1.11 sec) fdeb_5.inp - OK ( 0.83 sec) fdeb_6.inp - OK ( 1.22 sec) fdeb_7.inp - OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/DFTB/regtest (175 of 235) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-10 (184 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976102 OK ( 4.97 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 4.94 sec) Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 4.77 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 7.71 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-image (168 of 235) done in 26.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 5.30 sec) H2-vib_tc.inp -5.75148845 OK ( 5.69 sec) H2O-2.inp -17.14619644954590 OK ( 0.92 sec) H2O-3.inp -17.14553123459408 OK ( 0.89 sec) H2O-4.inp -17.14677584574921 OK ( 1.02 sec) ZrO.inp -62.20520122489677 OK ( 0.48 sec) Ar-12.inp -21.04251999575907 OK ( 0.86 sec) Ar-13.inp -21.12624107439709 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-2-1 (173 of 235) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-1 (186 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.23 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.30 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.24 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.24 sec) epc_1.inp -5.77019903377017 OK ( 0.34 sec) epc_2.inp -5.77017237051011 OK ( 0.29 sec) epc_3.inp -5.77019903377017 OK ( 0.26 sec) epc_4.inp -5.77021119370205 OK ( 0.30 sec) fdeb_1.inp - OK ( 1.29 sec) fdeb_2.inp - OK ( 1.17 sec) fdeb_3.inp - OK ( 1.09 sec) fdeb_4.inp - OK ( 1.46 sec) fdeb_5.inp - OK ( 1.03 sec) fdeb_6.inp - OK ( 1.37 sec) fdeb_7.inp - OK ( 1.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/xTB/regtest (176 of 235) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ot-refine (185 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 0.42 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.36 sec) h2o_ot_lwdn_1.inp -17.09607220195588 OK ( 0.28 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.39 sec) o2_ot_chol_1.inp -31.70785812512161 OK ( 0.59 sec) o2_ot_chol_diis_1.inp -31.82229826057909 OK ( 0.64 sec) o2_ot_lwdn_1.inp -31.70373819277021 OK ( 0.68 sec) o2_ot_lwdn_diis_1.inp -31.81621403028392 OK ( 0.52 sec) h2o_ot_precond_2.inp -15.99989407894977 OK ( 0.14 sec) h2o_ot_precond_3.inp -15.99989407894977 OK ( 0.18 sec) h2o_ot_precond_5.inp -15.99918948158305 OK ( 0.15 sec) h2o_ot_precond_6.inp -15.99918948158304 OK ( 0.15 sec) h2o_ot_precond_7.inp -15.97103079410610 OK ( 0.15 sec) h2o_ot_precond_8.inp -15.97103079410611 OK ( 0.17 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.22 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.14 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.20 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.29 sec) no_ot_precond_5.inp -24.52785846603323 OK ( 0.29 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.20 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.29 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.24 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 0.22 sec) no_ot_precond_11.inp -24.51330398784121 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ot-refine-2 (172 of 235) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mp2-1 (188 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 21.08 sec) acid_water_meta.inp -79.84585655592801 OK ( 3.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-meta (170 of 235) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/SE/regtest_2 (187 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482376 OK ( 13.10 sec) H2O-02.inp -17.157097357547688 OK ( 11.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mp2-2 (171 of 235) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gapw-2 (189 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260895 OK ( 3.43 sec) 2gly_IT-NEB-CV.inp -1.78745287488534 OK ( 4.38 sec) 2gly_IT-NEB-CV-res.inp -1.79824935346311 OK ( 1.31 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295050474 OK ( 8.73 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84533706249300 OK ( 7.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/NEB/regtest-4 (169 of 235) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-md-lgvregion (191 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-2-erf (190 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.24 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 ( 0.06 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.06 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.06 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.10 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.06 sec) gmax.inp -0.108299222629E+01 OK ( 0.21 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.12 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.03 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.04 sec) argon.inp -0.211229963864E+00 OK ( 0.70 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.76 sec) water_1.inp 0.374760458659E-02 OK ( 0.96 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.15 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.12 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.12 sec) water_2.inp 0.268336530288E-02 OK ( 0.91 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-1-1 (181 of 235) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052093941 OK ( 2.96 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.29 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.06 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.07 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.79 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.36 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.17 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.35 sec) dftd3src1.inp -0.02610167828267 OK ( 5.53 sec) dftd3src2.inp -0.01190472609911 OK ( 10.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dft-vdw-corr-1 (174 of 235) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-8 (193 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-2-swave (192 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.89 sec) HeH-cdft-secant.inp -2.43380161366978 OK ( 2.69 sec) HeH-cdft-broyden-bt1.inp -2.43247404298116 OK ( 4.33 sec) HeH-cdft-broyden-bt2.inp -2.43226496743074 OK ( 4.21 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270787470796 OK ( 3.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-4-1 (179 of 235) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.95 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.02 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.08 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.08 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 0.99 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 1.87 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.04 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.02 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.03 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 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.03 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-14 (183 of 235) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728136 OK ( 2.92 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.51 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475009 OK ( 7.17 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 6.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-gapw (178 of 235) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-2 (194 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-almo-eda (195 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-gauss (196 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566521 OK ( 21.25 sec) C2H4_GRRM.inp -13.92453880691048 OK ( 0.30 sec) h2o_GRRM.inp 1465.675518 OK ( 3.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gpw-9 (177 of 235) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest-3-3 (197 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.56 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.96 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 5.36 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 5.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-chi-1 (182 of 235) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 2.22 sec) crys_per_qmmm_anal.inp -0.03306937241356 OK ( 2.25 sec) crys_per_qmmm_spln.inp -0.03306936676699 OK ( 2.27 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.54 sec) acn-qmmm-re.inp -14.78512402428292 OK ( 0.71 sec) acn-conn-1.inp -291.98859623988875 OK ( 2.89 sec) wat_nacl.inp -16.691503876219254 OK ( 2.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-4 (180 of 235) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ot-1-vib (199 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 1.92 sec) water-cdft-1.inp 7.980507208154 OK ( 0.44 sec) water-cdft-2.inp 7.980507208154 OK ( 0.40 sec) water-cdft-3.inp 7.980507208154 OK ( 0.43 sec) water-cdft-4.inp 7.980507208154 OK ( 0.38 sec) water-cdft-5.inp 7.980507208154 OK ( 0.42 sec) water-cdft-6.inp 7.980507208154 OK ( 0.46 sec) water-cdft-9.inp 9.993315307080 OK ( 5.12 sec) water-cdft-7.inp 7.895327942825 OK ( 0.45 sec) water-cdft-8.inp 7.980463707323 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-1 (186 of 235) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-all-electron (200 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.33 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.17 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.32 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.24 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.22 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.18 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.69 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.62 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.61 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.65 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.34 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.33 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.60 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.26 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.75 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.77 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-10 (184 of 235) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-epr-2 (198 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hybrid-1 (201 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622523 OK ( 0.84 sec) h2o_ot_refine_2.inp -17.09533893326595 OK ( 0.89 sec) h2o_ot_refine_diis_1.inp -17.16034285285234 OK ( 0.97 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 0.98 sec) o2_ot_refine_1.inp -31.50322326962442 OK ( 1.51 sec) o2_ot_refine_2.inp -31.29867256671146 OK ( 1.52 sec) o2_ot_refine_diis_1.inp -31.68975974949592 OK ( 1.72 sec) o2_ot_refine_diis_2.inp -31.26277230138734 OK ( 1.74 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.32 sec) o2_ot_refine_roks.inp -31.23722653728602 OK ( 1.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ot-refine (185 of 235) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.72 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.89 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.74 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.71 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.53 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.73 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.68 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.68 sec) Si_tersoff_qmmm.inp -3418.06809308948868 OK ( 5.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/SE/regtest_2 (187 of 235) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/FARMING/regtest-1 (202 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796691 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633921 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126080 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165066 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146545 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382165 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-2-erf (190 of 235) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 1.34 sec) NO2-ROKS.inp -203.77833570926899 OK ( 3.01 sec) C-levelshift.inp -37.44694658478141 OK ( 1.42 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 4.71 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-gapw-2 (189 of 235) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/FE/regtest-1 (203 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127468 OK ( 1.39 sec) langevin_regions-2.inp -34.29677997265435 OK ( 1.48 sec) langevin_regions-3.inp -34.28350376127469 OK ( 1.42 sec) langevin_regions-4.inp -34.28727275621165 OK ( 1.28 sec) langevin_regions-5.inp -34.36743837328401 OK ( 2.20 sec) langevin_regions-6.inp -34.36335765695712 OK ( 1.95 sec) langevin_regions-7.inp -34.37404052082776 OK ( 2.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-md-lgvregion (191 of 235) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/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 ( 0.04 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 ( 0.02 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) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-gauss (196 of 235) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-as (207 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-9 (204 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012410 OK ( 6.86 sec) Li.inp -7.442887463667669 OK ( 9.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mp2-1 (188 of 235) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-rtp-1 (208 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ot-refine-3 (205 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-11 (206 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329911 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430418 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743675 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733717 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974589 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760649 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532481 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491835 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799580 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-2-swave (192 of 235) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-13 (209 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.61 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.50 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.54 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.34 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.53 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.35 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.43 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.55 sec) HeH-cdft-5.inp 0.1451730892963 OK ( 1.02 sec) HeH-cdft-6.inp 0.1451730892963 OK ( 0.94 sec) HeH-cdft-7.inp 0.1451730892963 OK ( 0.92 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.34 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-2 (194 of 235) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641183 OK ( 12.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-almo-eda (195 of 235) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nmr-3 (210 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/NEB/regtest-2 (211 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.59 sec) farming-2.inp - OK ( 0.64 sec) farming-3.inp - OK ( 0.62 sec) farming-4.inp - OK ( 0.62 sec) farming-5.inp - OK ( 0.71 sec) farming-6.inp - OK ( 0.59 sec) farming-7.inp - OK ( 0.64 sec) farming-8.inp - OK ( 0.62 sec) farming-9.inp - OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/FARMING/regtest-1 (202 of 235) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-3-1 (212 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880804 OK ( 2.01 sec) wfn_ex2.inp -636.12635360967965 OK ( 1.92 sec) wfn_ex3.inp -636.12635356503495 OK ( 1.91 sec) wfn_ex4.inp -636.12635359101080 OK ( 2.06 sec) H2O-4.inp -636.04298708061242 OK ( 3.53 sec) LiH.inp 1.045281E+01 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest-3-3 (197 of 235) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.91 sec) G87_2.inp -0.145433971013E+01 OK ( 3.11 sec) G96.inp -0.136974966200E+01 OK ( 2.92 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.12 sec) water.inp -0.217671791223E-04 OK ( 0.98 sec) water_vel.inp 0.326955141887E-03 OK ( 1.00 sec) water_2.inp 0.210987116850E-02 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-8 (193 of 235) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mom-1 (213 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/NEB/regtest-1 (214 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.52 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.41 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.52 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.28 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.37 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.29 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.33 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-9 (204 of 235) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.31 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.32 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.27 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.30 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-11 (206 of 235) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681654 OK ( 0.52 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681655 OK ( 0.50 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231910 OK ( 0.83 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231911 OK ( 0.85 sec) h2o_ot_refine_3.inp -17.08884672062653 OK ( 0.27 sec) h2o_ot_refine_4.inp -17.11857283462034 OK ( 0.33 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 0.47 sec) o2_ot_refine_4.inp -31.58768162894826 OK ( 0.41 sec) h2o_ot_precond_1.inp -16.05766867320428 OK ( 0.16 sec) h2o_ot_precond_2.inp -16.06790080245653 OK ( 0.14 sec) h2o_ot_precond_3.inp -16.02559849773786 OK ( 0.16 sec) h2o_ot_precond_4.inp -15.85782186381702 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ot-refine-3 (205 of 235) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.89 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.58 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-all-electron (200 of 235) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-pao-3 (215 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/optimize_input/regtest-1 (216 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-properties/resp (218 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 5.93 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.40 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-epr-2 (198 of 235) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-spin-spin-1 (217 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nmr-2 (219 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088575 OK ( 2.98 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104154 OK ( 2.78 sec) H2O-hybrid-pbe0.inp -76.31995335312666 OK ( 3.16 sec) H2O-hybrid-b3lyp.inp -76.37338940401854 OK ( 2.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-hybrid-1 (201 of 235) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564989 OK ( 1.78 sec) H2plus-rtp-1.inp -0.52809706564989 OK ( 0.88 sec) H2-rtp.inp -0.90223968349591 OK ( 0.94 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.34 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.01 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-rtp-1 (208 of 235) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest-3-1 (220 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-field (221 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.09 sec) driver.inp 0.1072347063760515E+03 OK ( 0.30 sec) driver-restart.inp 0.1076965059321604E+03 OK ( 0.62 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/optimize_input/regtest-1 (216 of 235) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/FE/regtest-3 (222 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-field efield.inp - OK ( 0.26 sec) dfield.inp - OK ( 0.08 sec) efield_md.inp 0.374760458659E-02 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-field (221 of 235) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-optbas (223 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 7.39 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 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 ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/Fist/regtest-13 (209 of 235) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-linearscaling (224 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 2.20 sec) be.inp -14.49107600944465 OK ( 9.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-as (207 of 235) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SWARM/regtest-glbopt-1 (225 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.38 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.14 sec) H2.inp -0.037305167769230 OK ( 0.12 sec) H2O-MNDO.inp -12.913048351744978 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SE/regtest-3-1 (220 of 235) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/TAMC/regtest (226 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.85 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.63 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.56 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.50 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-pao-3 (215 of 235) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.20 sec) 2gly_DIIS-NEB.inp -2.62726002522033 OK ( 1.26 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 0.84 sec) 2gly_DIIS-SD-2.inp -1.06490775790863 OK ( 0.96 sec) 2gly_DIIS-DNEB.inp -1.91989337360325 OK ( 1.03 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/NEB/regtest-2 (211 of 235) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS (227 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/NEB/regtest-3 (228 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775377 OK ( 0.93 sec) 2gly_CI-NEB.inp -0.18925537289843 OK ( 1.16 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.21 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/NEB/regtest-1 (214 of 235) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.63 sec) HeH-cdft-state-1.inp 0.048406444572 OK ( 2.30 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 2.45 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573626 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-cdft-3-1 (212 of 235) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-lrigpw (230 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.53 sec) CH3OH_periodic.inp 2.456029 OK ( 0.48 sec) graphite.inp -1.073313 OK ( 1.36 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.58 sec) graphite_REPEAT.inp 0.006058 OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-properties/resp (218 of 235) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.41 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.18 sec) LJ10_mincrawl_1.inp -0.28421819E-01 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/SWARM/regtest-glbopt-1 (225 of 235) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/FE/regtest-2 (231 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 4.73 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.70 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nmr-3 (210 of 235) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-fftw (232 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-lsroks (229 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/ATOM/regtest-libxc (233 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.71 sec) w3-filter.inp -51.14051793380907 OK ( 1.06 sec) w3-filter-2.inp -78.30555080270770 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-linearscaling (224 of 235) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.11 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.95 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/FE/regtest-1 (203 of 235) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sto (234 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dm-ls-scf-4 (235 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.82 sec) ch4-gapw-issc-2.inp 0.1124123675275537E+01 OK ( 0.93 sec) no-gapw-issc-1.inp 0.2411285287570187E+03 OK ( 1.10 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.40 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.80 sec) he-polar-1.inp 0.136258E+02 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-spin-spin-1 (217 of 235) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/ATOM/regtest-libxc (233 of 235) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416963 OK ( 0.81 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 0.75 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 1.00 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.74 sec) h2o_pbe_t1.inp -16.96729857609427 OK ( 1.06 sec) h2o_pbe_mom_t2.inp -16.87080862223539 OK ( 0.89 sec) h2o_pbe_mom_t3.inp -16.82720533369757 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-mom-1 (213 of 235) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.89 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/NEB/regtest-3 (228 of 235) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271149 OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-fftw (232 of 235) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 1.40 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 1.24 sec) vib-mixed.inp 2160.694012 OK ( 3.02 sec) dip-mixed.inp -17.248506334900579 OK ( 0.84 sec) vib-int-mixed.inp 2284.491113 OK ( 12.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-ot-1-vib (199 of 235) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026096073 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QMMM/QS/regtest-lrigpw (230 of 235) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845328 OK ( 1.14 sec) opt-1.inp -.46916008E+03 OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-optbas (223 of 235) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/TAMC/regtest dimer.inp -31.336010786346268 OK ( 4.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/TAMC/regtest (226 of 235) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-lsroks O2.inp -31.43642997434281 OK ( 2.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-lsroks (229 of 235) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 6.71 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-nmr-2 (219 of 235) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.57 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/FE/regtest-3 (222 of 235) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/FE/regtest-2 (231 of 235) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sto H2O_t1.inp -75.65968909944998 OK ( 2.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-sto (234 of 235) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS C.inp -5.33863059845551 OK ( 5.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS (227 of 235) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902113 OK ( 0.89 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902117 OK ( 0.72 sec) H2O-dft-ls-PROOT3.inp -17.031737715849747 OK ( 0.62 sec) H2O-dft-ls-PROOT4.inp -17.031737702667691 OK ( 0.58 sec) H2O-dft-ls-PROOT5.inp -17.031737600341970 OK ( 0.57 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145996 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145989 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145989 OK ( 0.57 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145918 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152427 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/tests/QS/regtest-dm-ls-scf-4 (235 of 235) done in 9.00 sec -------------------------------------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/QS/regtest-xastdp/Ne-HF-extRI_XAS.inp.out GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29636444 29636444 29636444 29636444 MEMORY| MemFree 22808944 22808944 22808944 22808944 MEMORY| Buffers 97808 97808 97808 97808 MEMORY| Cached 5034068 5034068 5034068 5034068 MEMORY| Slab 637196 637196 637196 637196 MEMORY| SReclaimable 448628 448628 448628 448628 MEMORY| MemLikelyFree 28389448 28389448 28389448 28389448 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2019) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 1 - Shell sets: 17 - Shells: 17 - Primitive Cartesian functions: 30 - Cartesian basis functions: 72 - Spherical basis functions: 57 Maximum angular momentum of the orbital basis functions: 4 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF cp2k.ssmp: src/libint2_init.cc:141: size_t libint2_need_memory_eri1(int): Assertion `max_am <= 3' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f8c6258eea7 in ??? #1 0x7f8c6258e0dd in ??? #2 0x7f8c619dbf1f in ??? #3 0x7f8c619dbe97 in ??? #4 0x7f8c619dd800 in ??? #5 0x7f8c619cd399 in ??? #6 0x7f8c619cd411 in ??? #7 0x55f0e30b80d8 in libint2_need_memory_eri1 at src/libint2_init.cc:141 #8 0x55f0e30b8ce9 in libint2_init_eri1 at src/libint2_init.cc:386 #9 0x55f0e0ec6c5a in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:793 #10 0x55f0e09d4983 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:396 #11 0x55f0e100ef36 in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:788 #12 0x55f0e062afcd in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:283 #13 0x55f0e062e6ff in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:965 #14 0x55f0e061c912 in cp2k at /workspace/cp2k/src/start/cp2k.F:284 #15 0x55f0e05ed5be in main at /workspace/cp2k/src/start/cp2k.F:45 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-17_11-03-00 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=96.69, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=31.4818, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=23.8996, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=14.919, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=9.829, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=4.866, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 1 Number of WRONG tests 0 Number of CORRECT tests 3191 Number of NEW tests 0 Total number of tests 3192 GREPME 1 0 3191 0 3192 X Summary: correct: 3191 / 3192; failed: 1; 19min Status: FAILED -------------------------------------------------------------------------- Regtest took 1155.00 seconds. -------------------------------------------------------------------------- Thu Oct 17 11:22:14 UTC 2019 *************************** testing ended ******************************** EndDate: 2019-10-17 11:22:14+00:00