StartDate: 2020-04-08 20:27:22+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: 3265c5692bbd1adbb187f80ab95abbf9202b6582 CommitTime: 2020-04-08 18:54:46 +0200 CommitAuthor: Patrick Seewald CommitSubject: DBCSR update: changes in tensor API (#842) Trying to pull image cp2k-toolchain-gcc5... success :-) Trying to pull image cp2k-gcc5... success :-) #################### Running Image cp2k-gcc5 #################### ========== Fetching Git Commit ========== Submodule path 'exts/dbcsr': checked out '3c72df65e29be25fd3b000d59df65d28a6089974' CommitSHA: 3265c5692bbd1adbb187f80ab95abbf9202b6582 CommitTime: 2020-04-08 18:54:46 +0200 CommitAuthor: Patrick Seewald CommitSubject: DBCSR update: changes in tensor API (#842) ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 47 input files and 0 errors. ========== 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 Wed Apr 8 20:37:05 UTC 2020 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05 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 shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: 3265c5692bbd1adbb187f80ab95abbf9202b6582 Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: c27fff438bb0124c854962b9fa4eb4b3b1b40030 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: 3c72df65e29be25fd3b000d59df65d28a6089974 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2020-04-08 18:54:46 +0200 CommitAuthor: Patrick Seewald CommitAuthorEmail: patrick.seewald@gmail.com CommitSubject: DBCSR update: changes in tensor API (#842) --------------------------- 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 16777216 16777216 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 115596 115596 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 = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=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-1.15/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -std=c99 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=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-1.15/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-1.15/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.15/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 5.5.0-12ubuntu1) 5.5.0 20171010 Copyright (C) 2015 Free Software Foundation, Inc. GNU Fortran comes with NO WARRANTY, to the extent permitted by law. You may redistribute copies of GNU Fortran under the terms of the GNU General Public License. For more information about these matters, see the file named COPYING =========== CC (ssmp) =========== gcc --version gcc (Ubuntu 5.5.0-12ubuntu1) 5.5.0 20171010 Copyright (C) 2015 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 2.7.17 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc11 (Development Version) ---------------------------- 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-2020-04-08_20-37-05/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 (0x00007ffc1a1f9000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007ffbad2c1000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007ffbad0bd000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007ffbace9e000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007ffbaca9c000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007ffbac895000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007ffbaa5ef000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007ffbaa266000) libgfortran.so.3 => /usr/lib/x86_64-linux-gnu/libgfortran.so.3 (0x00007ffba9f35000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007ffba9b97000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007ffba9968000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007ffba9750000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007ffba935f000) /lib64/ld-linux-x86-64.so.2 (0x00007ffbb134e000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007ffba8f80000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007ffba8d40000) -------------------------------------------------------------------------- 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 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 Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/test/UNIT/parallel_rng_types_unittest (1 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/UNIT/parallel_rng_types_unittest (1 of 249) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/test/UNIT/libcp2k_unittest (2 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-corr_dipm (3 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-admm-gapw (4 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-rs-dhft (5 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/UNIT/libcp2k_unittest (2 of 249) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sos-mp2-lr (6 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-rpa-lr (7 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mp2-lr (8 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-xastdp (9 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-negf (10 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-negf-fft (11 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ri-rpa-axk (12 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ri-rpa-rse (13 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-hirshfeld (14 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-embed (15 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-pod (16 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-debug-1 (17 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-debug-2 (18 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615057 OK ( 2.14 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.57 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.62 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.42 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.42 sec) HeH-cdft-3.inp 1.197176195595 OK ( 0.55 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-hirshfeld (14 of 249) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-debug-3 (19 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143328 OK ( 8.16 sec) H2O-srLDAlrMP2.inp -14.953293495365941 OK ( 8.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-rs-dhft (5 of 249) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-diag (20 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757775045 OK ( 16.68 sec) Cubic_RPA_RSE_H2.inp -1.174785704119883 OK ( 4.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ri-rpa-rse (13 of 249) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/xTB/regtest-1 (21 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661947 OK ( 16.36 sec) H2O-sos-mp2-lr.inp -16.861066997408081 OK ( 13.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sos-mp2-lr (6 of 249) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/xTB/regtest-2 (22 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025427 OK ( 6.28 sec) run-corr_dipm-UKS.inp 0.0002023506 OK ( 27.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-corr_dipm (3 of 249) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/xTB/regtest-3 (23 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265800 OK ( 8.33 sec) H2O-mp2-gpw-lr.inp -16.964068900743442 OK ( 6.85 sec) H2O-ri-mp2-lr.inp -16.861821881785890 OK ( 9.88 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033295 OK ( 18.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mp2-lr (8 of 249) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/xTB/regtest-4 (24 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-negf li_chain.inp - OK ( 61.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-negf (10 of 249) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/xTB/regtest-5 (25 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621655 OK ( 10.82 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018880 OK ( 8.12 sec) H2O-rpa-axk-lr.inp -16.840956522841594 OK ( 21.24 sec) H2O-rpa-cubic-lr.inp -16.867724875643898 OK ( 14.11 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482754039 OK ( 5.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-rpa-lr (7 of 249) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-almo-strong (26 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563711 OK ( 1.76 sec) H2O-32-xtb-ls-2.inp -46.150675466684660 OK ( 0.48 sec) H2O-32-xtb-ls-3.inp -92.315985245115925 OK ( 0.71 sec) H2O-32-xtb-ls-4.inp -92.315984055511109 OK ( 0.89 sec) H2O-32-xtb-ls-5.inp -92.315984901303835 OK ( 1.09 sec) H2O-32-xtb-ls-6.inp -92.315984055511109 OK ( 0.94 sec) H2O-32-xtb-ls-7.inp -92.315984880742988 OK ( 0.81 sec) H2O-32-xtb-ls-8.inp -92.315984904028014 OK ( 0.87 sec) H2O-xtb-tc2-1.inp -92.315984177974713 OK ( 0.90 sec) H2O-xtb-tc2-2.inp -92.315984177974855 OK ( 0.87 sec) H2O-32-xtb-trs4.inp -46.150675498716303 OK ( 0.48 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716296 OK ( 0.45 sec) h2o_vib.inp 1465.675518 OK ( 4.09 sec) tmol.inp -41.908538858132403 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/xTB/regtest-4 (24 of 249) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-5 (27 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 73.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-negf-fft (11 of 249) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Pimd/regtest-1 (28 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411405636 OK ( 40.88 sec) RPA_AXK_H2O_svd.inp -17.230359328507440 OK ( 39.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ri-rpa-axk (12 of 249) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Pimd/regtest-2 (29 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/xTB/regtest-3 NdF3.inp -16.30904020314351 OK ( 0.27 sec) h2o_rtp.inp -5.76549019125162 OK ( 8.29 sec) h2o_emd.inp -5.76683221361976 OK ( 4.24 sec) si8_wan.inp -14.36403406798004 OK ( 2.86 sec) si_kp.inp -14.75266668089122 OK ( 6.48 sec) tmol.inp -41.90853885813245 OK ( 1.09 sec) ch2o.inp -7.84456570305607 OK ( 0.25 sec) ch2o_print.inp -7.84456570305607 OK ( 0.39 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.04 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.95 sec) ch2o_loc.inp -13.55045387785833 OK ( 1.24 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.85 sec) si_print.inp -14.75266668088222 OK ( 5.75 sec) si_band.inp -14.75266668088222 OK ( 4.98 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.40 sec) graphite-stm.inp -7.91352193418525 OK ( 4.61 sec) si_dos.inp -14.75266668088222 OK ( 5.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/xTB/regtest-3 (23 of 249) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mp2-grad (30 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 1.31 sec) H2O-field-gopt-lsd.inp -5.76960970105321 OK ( 3.94 sec) H2O-field.inp - OK ( 9.15 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 1.28 sec) HF-field.inp -5.62817044142932 OK ( 2.62 sec) HF-field-gopt.inp -5.66007154660913 OK ( 1.30 sec) HF-field-debug.inp - OK ( 13.71 sec) HF-dfilter-debug.inp - OK ( 7.01 sec) HF-dfield-gopt.inp -5.66113975858255 OK ( 3.25 sec) HF-dfield.inp -5.66099020967573 OK ( 1.14 sec) HF-dfield-debug.inp - OK ( 7.77 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.36 sec) HF-loc-field-gopt.inp -5.66976248347193 OK ( 1.26 sec) HF-loc-field-debug.inp - OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/xTB/regtest-2 (22 of 249) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-kp-2 (31 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 1.08 sec) He2H-cdft-state-1a.inp 1.594524947124 OK ( 2.55 sec) He2H-cdft-state-1b.inp 0.515235783268 OK ( 4.57 sec) He2H-cdft-state-2a.inp 1.994632273688 OK ( 4.08 sec) He2H-cdft-state-2b.inp 1.852668458858 OK ( 2.45 sec) He2H-mixed-cdft-1.inp -6.84813719559068 OK ( 1.74 sec) He2H-mixed-cdft-2.inp -7.90368523764335 OK ( 1.80 sec) He2H-mixed-cdft-3.inp -5.78009324693814 OK ( 1.19 sec) He2H-mixed-cdft-4.inp -6.73674733900841 OK ( 6.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-5 (27 of 249) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-pao-2 (32 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891792 OK ( 13.30 sec) bn.inp -50.599959228858161 OK ( 10.36 sec) BNH2-sheet.inp -13.641848381243717 OK ( 11.75 sec) FH-chain.strong.inp -98.638850796080760 OK ( 3.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-almo-strong (26 of 249) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-tddfpt-2 (33 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941182E+02 OK ( 55.16 sec) h2o_pbe0_admm.inp 0.159060491447E+02 OK ( 55.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-debug-3 (19 of 249) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-tddfpt-3 (34 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.39 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.39 sec) ch2o_lsd.inp -7.19650182424155 OK ( 2.35 sec) ch2o_smear.inp -7.19650182424156 OK ( 2.30 sec) tmol.inp -41.90853885813245 OK ( 1.12 sec) h2.inp -1.03458111733093 OK ( 0.41 sec) h2o-md.inp -185.14802701318183 OK ( 15.32 sec) h2o_str.inp -5.76547341028093 OK ( 6.58 sec) h2o-atprop.inp -185.16704903931222 OK ( 17.01 sec) h2o-atprop0.inp -187.45499307089051 OK ( 2.41 sec) si_geo.inp -14.55678348854956 OK ( 3.82 sec) si_kp.inp -14.75431646498810 OK ( 56.15 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/xTB/regtest-1 (21 of 249) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-p-efield (35 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846819 OK ( 3.02 sec) He2-cdft-diag-1.inp -4.526329437291814 OK ( 3.34 sec) He2-cdft-diag-2.inp -4.526329530761159 OK ( 3.81 sec) He2-mixed-cdft-diag-1.inp 444.493157682008 OK ( 2.22 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 2.13 sec) He2-mixed-cdft-diag-3.inp 444.493471275984 OK ( 2.27 sec) He2-mixed-cdft-diag-5.inp 444.493471275984 OK ( 2.20 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 1.92 sec) He2-mixed-cdft-diag-7.inp 535.869873289151 OK ( 2.12 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112436942 OK ( 3.08 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417587001 OK ( 3.32 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790124733 OK ( 2.37 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520371 OK ( 19.22 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492486 OK ( 18.10 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075435404 OK ( 22.33 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550179396 OK ( 21.68 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401510 OK ( 11.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-diag (20 of 249) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mp2-stress (36 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636669E+00 OK ( 15.11 sec) h2o_polar.inp 0.164538039001E+02 OK ( 20.47 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 9.87 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 13.27 sec) h2o_gga.inp 0.163373158130E+02 OK ( 43.81 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 48.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-debug-1 (17 of 249) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ri-rpa (37 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 4.73 sec) Ne-LDA-e_range.inp 829.640328 OK ( 2.01 sec) H2O-B3LYP-full.inp 519.570612 OK ( 11.98 sec) H2O-B3LYP-full-restart.inp - OK ( 1.51 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 21.94 sec) Ne-pbc-truncated.inp 890.773794 OK ( 6.68 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 8.59 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 5.45 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 6.61 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 7.79 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 30.38 sec) CH3-PBE-uks.inp 265.243341 OK ( 31.95 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 5.24 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 5.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-xastdp (9 of 249) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-kg (38 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918435 OK ( 10.02 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918431 OK ( 11.55 sec) CH3-BP-CAUCHY.inp -7.34857884918432 OK ( 11.85 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959404 OK ( 8.05 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 17.40 sec) H2O-ADMMP-OPTX.inp -16.84585714177487 OK ( 4.69 sec) O2-triplet-ADMMS.inp -31.32005439239617 OK ( 38.11 sec) MD-1.inp -8.05212222523926 OK ( 25.29 sec) H2-geo-ALL.inp -1.15504228285352 OK ( 19.95 sec) MD-2-ALL.inp -8.05318571814691 OK ( 20.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-admm-gapw (4 of 249) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ec (39 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 20.19 sec) hellium-pbe-4A.inp -4.96152027219959 OK ( 38.82 sec) hellium-pbe-5A.inp -4.96149931111924 OK ( 32.36 sec) ethylene-pbe-4A.inp -26.56120428551343 OK ( 21.80 sec) furane-pbe-4A.inp -80.83277822270712 OK ( 56.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-pod (16 of 249) done in 173.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-4 (40 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 17.92 sec) ch2o_t2.inp 0.241502E+00 OK ( 23.73 sec) ch2o_t3.inp 0.183087E+00 OK ( 11.31 sec) ch2o_t4.inp 0.241502E+00 OK ( 8.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-tddfpt-3 (34 of 249) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-8 (41 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071199 OK ( 43.09 sec) ice.inp -46.31849039679945 OK ( 15.59 sec) ice2.inp -46.30633640977950 OK ( 41.32 sec) Ru_geo.inp -7.01246011346137 OK ( 25.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/xTB/regtest-5 (25 of 249) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-2-3 (42 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331320641E+02 OK ( 49.83 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 52.63 sec) h2o_hfx.inp 0.155040875037E+02 OK ( 21.98 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 65.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-debug-2 (18 of 249) done in 193.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sccs-3 (43 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159456025 OK ( 16.63 sec) H2O_grad_gpw.inp -16.990049471172608 OK ( 15.91 sec) H2_H2_no_freeHFX.inp -2.307711033963858 OK ( 10.41 sec) O2_dyn.inp -31.519145469519422 OK ( 11.31 sec) O2_dyn_mme.inp 0.50585916 OK ( 17.09 sec) CH_dyn_screen.inp -5.700371305163921 OK ( 14.29 sec) MOM_MP2_geoopt.inp -13.969021679353602 OK ( 13.53 sec) H2O_MD_mme.inp -17.056807611794614 OK ( 25.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mp2-grad (30 of 249) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-5 (44 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895255 OK ( 16.20 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890011 OK ( 19.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sccs-3 (43 of 249) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hfx (45 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50930346E+00 OK ( 12.97 sec) H2O_stress_numdiag_mme.inp 7.69739718E-02 OK ( 16.20 sec) H2_stress_num.inp -3.92969741E+00 OK ( 21.84 sec) H2_stress_num_mme.inp -1.10026734E+00 OK ( 15.08 sec) CH3_stress_an.inp 1.66382999E+01 OK ( 17.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mp2-stress (36 of 249) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hfx-2 (46 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385560122 OK ( 15.40 sec) H2O_H2_pbe_mp2.inp -18.317851247002505 OK ( 21.86 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670577219 OK ( 8.91 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805908933 OK ( 71.67 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711927 OK ( 9.51 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558194 OK ( 9.22 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244877 OK ( 16.69 sec) H2O_H2_pbe_grid.inp -18.324624975505792 OK ( 15.55 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387296 OK ( 7.30 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378215 OK ( 8.25 sec) H_H_given_embed.inp -0.490806789474799 OK ( 3.09 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016766276 OK ( 25.23 sec) H2O_H2_pbe_FAB.inp -18.382658543410997 OK ( 24.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-embed (15 of 249) done in 244.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-7-1 (47 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380189 OK ( 1.40 sec) H2O-sl.inp -16.68704759380183 OK ( 2.25 sec) H2O-lsd-c.inp -16.68704759380189 OK ( 1.78 sec) H2O-lsd-sl.inp -16.68704759380182 OK ( 2.35 sec) H2O-lsd-c_ic.inp -16.68704759380189 OK ( 1.53 sec) H2O-lsd-sl_ic.inp -16.68704759380182 OK ( 2.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hfx-2 (46 of 249) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mom-2 (48 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-kg H2_MD.inp -3.154885215345994 OK ( 16.36 sec) H2_MD-2.inp -3.154886962908822 OK ( 13.14 sec) H2_MD-3.inp -2.128219649194548 OK ( 9.65 sec) H2-libxc.inp -3.045352311648390 OK ( 0.87 sec) H2-libxc-ot.inp -3.045352311439550 OK ( 2.92 sec) H2-libxc-diag.inp -3.045352311652290 OK ( 1.87 sec) geo-phase-1.inp -2.229629926588365 OK ( 20.24 sec) geo-phase-2.inp - OK ( 0.13 sec) H2_KG-1.inp -3.085715086489010 OK ( 0.96 sec) H2_KG-2.inp -3.226998410903817 OK ( 4.30 sec) H2_H2O-xcLC.inp -18.143825547885847 OK ( 1.20 sec) H2_H2O-xcLLP.inp -18.143534964747055 OK ( 1.16 sec) H2_H2O-xcPW86.inp -18.143043340247036 OK ( 1.13 sec) H2_H2O-xcPW91.inp -18.142668216945406 OK ( 1.37 sec) H2_H2O-xcT92.inp -18.143724634599991 OK ( 1.25 sec) H2_H2O_ks.inp -18.130229622911155 OK ( 2.25 sec) H2_H2O_lsks.inp -18.130225854904950 OK ( 2.04 sec) H2-none.inp -3.359679873994596 OK ( 2.28 sec) H2_H2O-vdW.inp -18.149003390914359 OK ( 1.17 sec) H2_H2O-lri.inp 0.00011458 OK ( 7.35 sec) H2_H2O-kglri.inp -18.315742996450087 OK ( 7.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-kg (38 of 249) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gw (49 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376190 OK ( 11.39 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244186 OK ( 9.55 sec) RI_RPA_CH3.inp -7.415612316023352 OK ( 13.69 sec) RI_RPA_H2O_SYRK.inp -17.145691221376186 OK ( 10.72 sec) RI_RPA_minimax_H_atom.inp -0.510122901484682 OK ( 5.08 sec) RI_RPA_H2O_minimax.inp -17.145691263471399 OK ( 10.42 sec) RI_RPA_H2O_PBE0.inp -17.122863632433695 OK ( 12.24 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055735 OK ( 14.84 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745377 OK ( 4.98 sec) RI_RPA_H2O_svd.inp -17.145632690184989 OK ( 10.33 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844343 OK ( 8.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ri-rpa (37 of 249) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-rel (50 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381007387625 OK ( 1.33 sec) H2_H2O_ec.inp -18.464108628166414 OK ( 3.65 sec) H2_H2O_ecprim.inp -18.407102543305751 OK ( 3.06 sec) 2H2O_ecmao.inp -34.083890171064482 OK ( 14.62 sec) 2H2O_ecmao2.inp -34.502458683330055 OK ( 67.94 sec) H2O_ec.inp -17.262953794246052 OK ( 2.15 sec) HF_ec_dipole.inp -24.891706036835419 OK ( 7.39 sec) HF_ec_field.inp -24.890870603139518 OK ( 7.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ec (39 of 249) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-admm-qps (51 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326309 OK ( 1.63 sec) H2O_pao_exp.inp -17.202700832965423 OK ( 10.33 sec) H2O_pao_fock.inp -17.202700809205822 OK ( 21.95 sec) H2O_pao_rotinv.inp -17.202692125295219 OK ( 50.00 sec) H2O_pao_eq_prim.inp -17.202700829851945 OK ( 1.03 sec) H2O_pao_gth.inp -17.202684748185010 OK ( 20.00 sec) H2O_pao_exp_cluster.inp -17.202700830164314 OK ( 1.02 sec) H2O_pao_exp_cluster_sp.inp -17.202701914370589 OK ( 0.86 sec) H2O_pao_exp_sp.inp -17.202700151561189 OK ( 0.78 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 20.43 sec) H2O_pao_exp_hybrid.inp -17.202700830084268 OK ( 4.06 sec) H2O_pao_fock_hybrid.inp -17.202700806798632 OK ( 6.08 sec) H2O_pao_rotinv_hybrid.inp -17.202694072102204 OK ( 16.34 sec) H2O_pao_gth_hybrid.inp -17.202681595944725 OK ( 2.69 sec) H2O_ref2.inp -17.202822380853704 OK ( 1.76 sec) H2O_pao_rotinv_restart.inp -17.202811345633283 OK ( 1.61 sec) H2O_pao_check_grad.inp - OK ( 9.09 sec) H2O_pao_mixing.inp -17.204697953022404 OK ( 14.82 sec) H2O_pao_minimal.inp -17.140031230468161 OK ( 2.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-pao-2 (32 of 249) done in 196.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sccs-1 (52 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 31.00 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 25.74 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 41.54 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 27.67 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 31.32 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 26.19 sec) no_pbe_uks_d_tddfpt.inp 0.27363 OK ( 19.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-tddfpt-2 (33 of 249) done in 207.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-kp-1 (53 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646946 OK ( 3.31 sec) si8_kerker.inp -31.15224294850919 OK ( 2.97 sec) si8_pulay.inp -31.16058546016116 OK ( 3.31 sec) si8_broy.inp -31.14863007616838 OK ( 3.33 sec) si8_pulay_md.inp -31.16148751725105 OK ( 12.88 sec) si8_pulay_skip.inp -31.16145405088851 OK ( 5.52 sec) si8_pulay_reduce.inp -31.16058546016077 OK ( 3.20 sec) si8_pulay_restore.inp -31.16058546016118 OK ( 3.31 sec) si8_pulay_inverse.inp -31.16058546016062 OK ( 3.07 sec) si8_pulay_inv_dbcsr.inp -31.16058546015919 OK ( 3.42 sec) si8_pulay_off.inp -33.01431207828615 OK ( 3.24 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982244 OK ( 3.28 sec) si8_pulay_mocubes.inp -31.16058546016133 OK ( 3.24 sec) si7c_kerker_test4.inp -32.89092890918083 OK ( 3.72 sec) si7c_kerker_test4_nopmix.inp -32.96309487108206 OK ( 3.75 sec) si7c_pulay_gapw.inp -32.83710556023742 OK ( 4.91 sec) si7c_broy_gapw.inp -32.76991775855262 OK ( 5.58 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205770 OK ( 6.73 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736452 OK ( 1.41 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871440 OK ( 6.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-5 (44 of 249) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-kp-3 (54 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860530 OK ( 3.35 sec) H2O-field-gopt-lsd.inp -16.84348812830104 OK ( 5.88 sec) H2O-field.inp -15.90320150373305 OK ( 0.92 sec) H2O-field-lsd.inp -15.92914916395201 OK ( 1.44 sec) HF-field.inp -24.70767796237108 OK ( 6.15 sec) HF-field-gopt.inp -24.70292863028871 OK ( 17.80 sec) HF-field-debug.inp - OK ( 31.51 sec) HF-dfilter-debug.inp - OK ( 17.75 sec) HF-dfield-gopt.inp -24.70417205608725 OK ( 12.49 sec) HF-dfield.inp -24.70404339826407 OK ( 6.20 sec) HF-dfield-debug.inp - OK ( 29.58 sec) HF-loc-field.inp -24.70412191165737 OK ( 6.47 sec) HF-loc-field-gopt.inp -24.72100063320892 OK ( 19.30 sec) HF-loc-field-debug.inp - OK ( 14.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-p-efield (35 of 249) done in 180.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-slab (55 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258754 OK ( 16.84 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454364 OK ( 18.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sccs-1 (52 of 249) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/ATOM/regtest-pseudo (56 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 5.49 sec) hcn_ts_r.inp 0.0841824084 OK ( 5.51 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 4.46 sec) hcn_ts_fix_e.inp -0.0641024118 OK ( 9.87 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 10.01 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 10.03 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 9.93 sec) hcn_md.inp -16.50121471893112 OK ( 6.37 sec) hcn_meta_coord.inp -16.65113632018286 OK ( 7.41 sec) hcn_meta_chaincoord.inp -16.64019903523842 OK ( 6.70 sec) hcn_meta_chaincoord_kind.inp -16.64019903523835 OK ( 6.79 sec) H2O_meta_pop.inp -17.15519749988547 OK ( 5.94 sec) H2O_meta_langevin.inp -17.16840571277798 OK ( 6.75 sec) Au13ico_mtd.inp -433.32355790138786 OK ( 13.39 sec) Au12_rmsd_AB_mtd.inp -397.79481882169750 OK ( 9.86 sec) Au12_rmsd_A_mtd.inp -397.77606915975832 OK ( 10.38 sec) H2O-tpss_lsd.inp -34.34058398102033 OK ( 5.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-2-3 (42 of 249) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/DFTB/regtest-scc (57 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.70 sec) si8_broy_stm.inp -30.92831595105482 OK ( 3.37 sec) si8_broy_wc.inp 1902.3468732785 OK ( 2.79 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 3.11 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 3.62 sec) si8_broy_dav_t300.inp -30.97124289401366 OK ( 3.34 sec) si8_broy_dav_t300_r.inp -31.06536104800010 OK ( 4.74 sec) si8_broy_dav_t5000_r.inp -31.15851464085558 OK ( 3.32 sec) si8_broy_dav_t300_lsd.inp -30.97300207092897 OK ( 6.27 sec) si8_broy_std_md.inp -31.06548770704148 OK ( 8.23 sec) si8_broy_dav_md.inp -31.07283550679452 OK ( 8.03 sec) si8_broy_davsparse_md.inp -31.06607603272799 OK ( 8.27 sec) si8_broy_ch.inp -30.95911274380950 OK ( 5.29 sec) mao_1.inp -34.30168601782121 OK ( 13.85 sec) mao_2.inp -34.30168601782120 OK ( 13.53 sec) mao_3.inp -34.30168601782121 OK ( 14.04 sec) mao_4.inp -16.76483187199726 OK ( 15.53 sec) mao_5.inp -17.15424637319673 OK ( 3.82 sec) local_energy.inp -34.30165995964973 OK ( 4.94 sec) local_stress.inp -31.06560242710606 OK ( 11.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-8 (41 of 249) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/DFTB/regtest-scc-2 (58 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 45.68 sec) Ar_2.inp -1055.79170847234832 OK ( 3.65 sec) Ar_3.inp -1055.30526447110969 OK ( 4.35 sec) Al_1_4.inp -8.27931596226329 OK ( 28.15 sec) H_sym.inp - OK ( 1.24 sec) cc1.inp -45.64761389790399 OK ( 30.41 sec) cc2.inp -46.03625569798439 OK ( 32.73 sec) C_bs.inp -11.26359819449280 OK ( 2.12 sec) C_band1.inp -45.08915810859660 OK ( 10.52 sec) C_band2.inp -45.08915810859661 OK ( 9.62 sec) C_band3.inp -45.08903830930070 OK ( 11.11 sec) ccn1.inp 12.8456 OK ( 8.16 sec) ccn2.inp 12.8456 OK ( 14.27 sec) ccn3.inp 3.7586 OK ( 4.49 sec) ccn4.inp 3.7586 OK ( 7.89 sec) cc2_lri.inp -55.63725191482370 OK ( 20.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-kp-2 (31 of 249) done in 244.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-3 (59 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564402 OK ( 5.28 sec) evGW_H2O_PBE.inp -17.052437673860897 OK ( 6.98 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203857644447 OK ( 8.97 sec) evGW_OH_PBE.inp -16.414920515713167 OK ( 11.26 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185086603 OK ( 5.95 sec) G0W0_H2O_PBE_periodic.inp -17.144843116435666 OK ( 11.33 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 3.02 sec) evGW_OH_PBE_svd.inp -16.452864482243463 OK ( 9.85 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671221587 OK ( 4.46 sec) scGW0_H2O_PBE.inp -17.118441200805588 OK ( 5.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gw (49 of 249) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ot (60 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-kp-3 cc1.inp -45.38964266770498 OK ( 29.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-kp-3 (54 of 249) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-1 (61 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885577 OK ( 1.34 sec) H2O-6.inp -17.14603641576939 OK ( 0.42 sec) H2-geo-1.inp -0.58531808517036 OK ( 0.82 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.32 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.84 sec) H2-geo-4.inp -1.09108573590441 OK ( 5.42 sec) H2-geo-5.inp -1.15154865141103 OK ( 18.29 sec) Cu.inp -64.51883502592329 OK ( 1.13 sec) H2O-debug-1.inp -8.12084591824419 OK ( 2.07 sec) H2O-debug-2.inp -16.00183627256370 OK ( 1.19 sec) H2O-debug-3.inp -15.74262975087414 OK ( 0.73 sec) H2O-debug-4.inp -15.74262975087415 OK ( 0.93 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 7.49 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 16.12 sec) H2O-debug-7.inp -34.01122049553669 OK ( 13.37 sec) C2H4-meta.inp -14.34735860769280 OK ( 1.05 sec) test-pdb.inp -115.77996962493094 OK ( 3.28 sec) H2O+SC.inp - OK ( 2.65 sec) spin_restraint.inp -4.63868802467598 OK ( 3.26 sec) H2O-meta_g.inp -17.16168353864565 OK ( 4.57 sec) H2O-meta_hydro.inp -77.65379785725580 OK ( 4.01 sec) H2O-7.inp -17.14737299477587 OK ( 1.80 sec) H2O_wavelet_free.inp -16.59417144697734 OK ( 1.57 sec) H2O_wavelet_free2.inp -16.58217277102577 OK ( 1.60 sec) H2O_wavelet_XZ.inp -16.58705134777258 OK ( 1.52 sec) NO2-EFG-1.inp 0.2895206349785440E+00 OK ( 1.04 sec) H2O-8.inp -16.99998002341023 OK ( 1.24 sec) H2O-9.inp -17.16151288983609 OK ( 6.95 sec) H.inp -0.40345508311902 OK ( 1.02 sec) basis_none_1.inp -17.10569678703753 OK ( 15.46 sec) basis_none_2.inp -17.11076726662866 OK ( 12.07 sec) cell-1.inp -21.0495583581 OK ( 1.06 sec) cell-2.inp -21.0496558677 OK ( 0.84 sec) He3_multi_ddapc.inp -7.33496693779134 OK ( 1.63 sec) N.inp -9.66927782045851 OK ( 0.63 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.72 sec) h2o-otdiag.inp -17.09951347001599 OK ( 2.34 sec) h2o-diag.inp -16.10105776220371 OK ( 0.42 sec) h2o-diag-sub.inp -17.10796281400150 OK ( 0.89 sec) h2o-otdiag-lsd.inp -12.43939517292090 OK ( 2.47 sec) H2O-extpot.inp -17.140002715561561 OK ( 5.54 sec) H-extpot.inp 0.367583149161544 OK ( 2.65 sec) H2O-analytic_vee.inp -17.165089831978865 OK ( 8.19 sec) H2O-read_cube.inp -17.165069594465507 OK ( 3.33 sec) 2H2O_meta_welltemp.inp -34.16302155141444 OK ( 3.29 sec) ND3_meta_welltemp.inp -11.80921591725916 OK ( 1.73 sec) H2O-gapw.inp -17.13880431623737 OK ( 2.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-4 (40 of 249) done in 193.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ps-implicit-2-1 (62 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 45.98 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 44.20 sec) w512_pint_nose.inp 9.5780711530210887 OK ( 2.25 sec) w512_pint_gle.inp -3.5646497002021706 OK ( 3.83 sec) w512_pint_pile.inp 3.1079980573535781 OK ( 6.37 sec) w512_pint_piglet.inp 218.99114652708693 OK ( 36.14 sec) w512_pint_qtb_fp0.inp 3.1097152626527054 OK ( 6.64 sec) w512_pint_qtb_fp1.inp 3.1102704018039535 OK ( 6.55 sec) w512_pint_qtb_fp1-1.restart 8.5170440538050052 OK ( 7.19 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.63 sec) he32_density.inp -2.1415575929544185E-005 OK ( 6.28 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 29.01 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 10.85 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 27.14 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 27.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Pimd/regtest-2 (29 of 249) done in 285.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-rtp-3 (63 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089170 OK ( 2.30 sec) H2O-hfx-2.inp -75.88215405089171 OK ( 2.74 sec) H2O-hfx-3.inp -75.90339016479453 OK ( 2.41 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 7.88 sec) CH-hfx-md-2.inp -0.382647034599E+02 OK ( 7.33 sec) H2O_pw.inp -3.7204188635 OK ( 5.08 sec) 4H2O-disk.inp -301.75610704460564 OK ( 6.54 sec) 4H2O-mix-disk-ram.inp -301.75610704460524 OK ( 7.20 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704460507 OK ( 16.46 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 20.96 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 12.76 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 12.52 sec) H2O-hfx-atprop.inp -16.95511512921175 OK ( 2.76 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 13.17 sec) H2O-hfx-ls-rtp.inp -16.83980778496521 OK ( 5.99 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496522 OK ( 6.41 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 11.65 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 15.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hfx (45 of 249) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dft-vdw-corr-3 (64 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-rel h2o-1.inp -75.93975427733689 OK ( 6.73 sec) h2o-2.inp -75.93978939362668 OK ( 6.42 sec) h2o-3.inp -75.94409355325411 OK ( 22.04 sec) h2o-4.inp -75.95928403959252 OK ( 22.81 sec) h2o-5.inp -75.51398967102256 OK ( 21.63 sec) Hg_rel.inp -19596.66535599039707 OK ( 44.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-rel (50 of 249) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-opt (65 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/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 ( 0.38 sec) h2o_pint_qs_nve.inp -17.137404051108668 OK ( 11.11 sec) h2o_pint_qs_nose.inp -17.129537082523928 OK ( 11.29 sec) h2o_pint_qs_nose_restart.inp -17.129536882845041 OK ( 11.19 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.24 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.19 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.25 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.24 sec) he32_only.inp -2.1415575929544185E-005 OK ( 53.90 sec) he32_only_restart.inp -1.4377236656991902E-005 OK ( 51.23 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 49.99 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 49.67 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 49.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Pimd/regtest-1 (28 of 249) done in 328.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hfx-block (66 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498481 OK ( 24.16 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504247 OK ( 25.28 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 30.50 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 38.18 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152199 OK ( 39.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mom-2 (48 of 249) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ls-rtp (67 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.49 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.42 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.78 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.98 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.82 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.88 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 3.11 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.94 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.19 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.51 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.52 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.18 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.17 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.23 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.03 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.17 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.65 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.76 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 3.18 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.65 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 3.16 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 3.26 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 4.20 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.55 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.51 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.62 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.52 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.37 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.85 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.78 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.68 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.48 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.52 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.77 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.69 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 5.80 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 6.08 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 6.40 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 6.73 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 4.60 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 11.65 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 4.79 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 4.41 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.21 sec) UO2-4x4x4-core-shell-debug.inp 0.0000136558 OK ( 2.80 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.55 sec) UO2-4x4x4-autofit.inp -948.240950200375210 OK ( 1.40 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.18 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.41 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.20 sec) UO2-2x2x2-coord-1.inp -77.461096471996299 OK ( 0.38 sec) UO2-2x2x2-coord-2.inp -77.461096471996399 OK ( 0.19 sec) UO2-2x2x2-coord-3.inp -77.461096471996413 OK ( 0.19 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-7-1 (47 of 249) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/SE/regtest-force-mixing (68 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 18.62 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 18.64 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 18.77 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 19.14 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 17.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-slab (55 of 249) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-xc (69 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083291513 OK ( 10.36 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083157065 OK ( 31.88 sec) H2O-ADMMP-OPTX.inp -16.85527517093384 OK ( 3.30 sec) H2O-ADMMS.inp -16.85334183947307 OK ( 4.16 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905327 OK ( 32.81 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257230 OK ( 43.34 sec) O2-triplett-ADMMS.inp -31.21968910702507 OK ( 8.15 sec) H2O-ADMMS-OPTX.inp -16.85655784132824 OK ( 4.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-admm-qps (51 of 249) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hfx-wfn-fitting (70 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.70 sec) H+.TI.inp 0.01842623370778 OK ( 0.65 sec) He2H-.inp -0.64219584509871 OK ( 0.56 sec) H+-bloechl.inp 0.01842328533384 OK ( 0.45 sec) He2H-bloechl-md.inp -0.53855807719800 OK ( 0.92 sec) He2H-bloechl.inp -0.33998448719897 OK ( 0.52 sec) H2O-bloechl.inp -17.15579833538244 OK ( 3.07 sec) H2O-bloechl-Spl.inp -17.15578542659985 OK ( 3.49 sec) H2O-bloechl-restraint.inp -17.14839328275603 OK ( 4.23 sec) CN.inp 0.751382 OK ( 0.56 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 2.36 sec) 2H2O_bsse.inp -0.000221 OK ( 1.67 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.14 sec) 3H2O_bsse.inp -1.271091 OK ( 3.45 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 3.52 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.90 sec) H2O-langevin-1.inp -17.14549194477158 OK ( 1.17 sec) H2O-langevin-2.inp -17.14566019283183 OK ( 0.79 sec) H2O-ref-1.inp -17.14023455321826 OK ( 1.15 sec) H2O-ref-2.inp -17.14023455852142 OK ( 0.84 sec) H2O-ata.inp -17.14619644954590 OK ( 1.04 sec) CN-lowdin.inp 1.000000 OK ( 0.55 sec) H-ROKS.inp -0.47437344090953 OK ( 1.15 sec) N-ROKS.inp -9.72861898224370 OK ( 1.36 sec) O2-ROKS.inp -31.86289250210089 OK ( 3.87 sec) H+solv1.inp -0.10460403923648 OK ( 2.61 sec) H2O-solv.inp -14.76967241572262 OK ( 2.98 sec) H2O-solv2.inp -14.76967241572263 OK ( 2.63 sec) H2O-xc_none.inp -13.34544335665426 OK ( 1.78 sec) dynamics.inp -15.53408184161571 OK ( 0.44 sec) CH3OH.inp - OK ( 0.65 sec) rsgrid-dist-2.inp -17.15330028497962 OK ( 2.00 sec) rsgrid-dist-3.inp -16.47649111001149 OK ( 2.27 sec) dynamics-2.inp -17.19699427513456 OK ( 2.53 sec) ghost_overlap.inp -17.10554013166120 OK ( 1.87 sec) ghost_overlap_vdw.inp -17.10561530236842 OK ( 2.19 sec) NO2-mulliken.inp 1.000000 OK ( 2.69 sec) NO2-lowdin.inp 1.000000 OK ( 2.97 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046758 OK ( 1.10 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235403 OK ( 8.07 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571112 OK ( 16.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-3 (59 of 249) done in 115.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.42 sec) C2H4.inp -13.40449179372098 OK ( 2.15 sec) He2_ddapc_constraint.inp -5.12409717641059 OK ( 2.63 sec) He2_ddapc_constraint-2.inp -45.93914129282077 OK ( 2.85 sec) He2_ddapc_constraint-3.inp -6.83736408159725 OK ( 3.34 sec) He2_none.inp -5.14307655580282 OK ( 1.35 sec) He2_none_full_all.inp -5.14633419449012 OK ( 2.82 sec) He2_none_full_single.inp -5.14635296460519 OK ( 2.66 sec) He2_none_full_inverse.inp -5.14635321486085 OK ( 2.98 sec) He2_lumos.inp - OK ( 7.14 sec) H2O-geo-ot-evals.inp -16.79779859561398 OK ( 1.29 sec) H2O-geo-ot-mols.inp -33.56384349082025 OK ( 2.52 sec) H2O-geo-ot-pdos.inp -17.11010057083333 OK ( 4.30 sec) H2O-geo-pdos.inp -17.11090886162135 OK ( 3.57 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 6.06 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083333 OK ( 6.69 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 5.87 sec) H2O-geo-ot-lumo-all.inp -17.08951226957504 OK ( 4.56 sec) sic_ddapc_rt.inp -13.49756230180939 OK ( 1.42 sec) He2_ddapc_constraint-4.inp -5.11306984458327 OK ( 2.54 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 10.19 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 6.03 sec) sic_energy.inp -16.68885651350377 OK ( 0.70 sec) C2H4-elf.inp -13.40989428665442 OK ( 1.59 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.27 sec) He_a_xz.inp -2.79892418663782 OK ( 0.36 sec) He_a_yz.inp -2.79892418663782 OK ( 0.29 sec) He_a_xy.inp -2.79892418663782 OK ( 0.23 sec) He_a_x.inp -2.79892988624903 OK ( 0.30 sec) He_a_y.inp -2.79892988624903 OK ( 0.35 sec) He_a_z.inp -2.79892988624903 OK ( 0.40 sec) H2O-geo-dos-1.inp -17.11090886164507 OK ( 3.85 sec) H2O-geo-dos-2.inp -17.11090886164506 OK ( 4.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ot (60 of 249) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-tddfpt (71 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-tddfpt-stda (72 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945006 OK ( 0.85 sec) NO2_lsd.inp -41.80953286582598 OK ( 2.41 sec) Ar-2.inp -21.04944232945006 OK ( 0.92 sec) Ar-3.inp -21.04610871679239 OK ( 0.59 sec) H2O_tddfpt.inp - OK ( 3.24 sec) H2O-tddfpt-saop.inp -17.25120086999037 OK ( 7.88 sec) Ar-4.inp -21.02354170107187 OK ( 1.75 sec) Ar-5.inp -20.99356122928001 OK ( 0.84 sec) pyridine.inp -57.88808977114640 OK ( 2.00 sec) Ar-12.inp -20.98454527375586 OK ( 0.16 sec) Ar-6.inp -63.10192148105190 OK ( 0.53 sec) Ar-7.inp -63.10192148105187 OK ( 0.49 sec) Ar-8.inp -63.10192148105187 OK ( 0.43 sec) Ar-9.inp -63.29915444324064 OK ( 0.85 sec) Ar-10.inp -63.29916456439324 OK ( 0.70 sec) Ar-11.inp -63.29916456439325 OK ( 0.79 sec) Ar-13.inp -21.19887771998748 OK ( 2.15 sec) K2.inp -0.37652979291129 OK ( 1.39 sec) H2.inp -1.06345574964568 OK ( 0.37 sec) H2O-geoopt.inp -17.15265558923486 OK ( 2.06 sec) H2O-fixed.inp -17.15247383311389 OK ( 1.94 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.65 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.85 sec) H2-inpp.inp - OK ( 0.66 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.51 sec) core_pp_1.inp -17.06757316657723 OK ( 0.34 sec) core_pp_2.inp -16.52445511125475 OK ( 0.67 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.13 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.64 sec) Ar-fine-1.inp -21.10344502369164 OK ( 0.44 sec) H2O-none.inp -17.64549062021286 OK ( 0.45 sec) H2O-noheader.inp -17.64549062021286 OK ( 0.28 sec) h4.t1.inp -2.09271001057167 OK ( 0.45 sec) h4.t2.inp -1.16908577342979 OK ( 0.65 sec) h4.t3.inp -2.02728809228231 OK ( 0.49 sec) h4.t4.inp 2.20545334176727 OK ( 0.48 sec) h4.t5.inp -2.09271001057167 OK ( 0.47 sec) h2.t1.inp -1.13667556231479 OK ( 5.51 sec) h2.t2.inp -1.13667556231480 OK ( 5.03 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 23.25 sec) Li2-1-nSCF-EV.inp -3.56444711606908 OK ( 0.82 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.91 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.86 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.99 sec) Ne_debug.inp -34.33457110273915 OK ( 3.69 sec) ghost_md.inp 0.00000000000000 OK ( 2.86 sec) hf.inp -19.51410572393243 OK ( 0.30 sec) He_PBE.inp -1.14398524502664 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-1 (61 of 249) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-libxc (73 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718460 OK ( 4.55 sec) wfn_mix_1.inp -16.04727317022289 OK ( 1.91 sec) wfn_mix_2.inp -17.19408422718463 OK ( 9.53 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 6.52 sec) wfn_mix_loc-1.inp -16.86459883779079 OK ( 3.53 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 6.78 sec) wfn_mix_loc_mark-1.inp -16.75084004876570 OK ( 2.54 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 6.16 sec) H2O-delta-01.inp -16.81088193411193 OK ( 11.66 sec) H2O-delta-02.inp -17.17819891050783 OK ( 5.30 sec) H2O-delta-03.inp -16.81088185881394 OK ( 11.03 sec) H2O-delta-04.inp -17.17819854564469 OK ( 5.32 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 7.23 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 3.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-rtp-3 (63 of 249) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ps-implicit-2-2 (74 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.77 sec) base2.inp -4.08611630192434 OK ( 3.82 sec) base3.inp -4.08519715577319 OK ( 8.67 sec) str1.inp -4.08612900850098 OK ( 10.07 sec) str2.inp -32.67544573650540 OK ( 58.70 sec) str3.inp -4.08521550626912 OK ( 53.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/DFTB/regtest-scc-2 (58 of 249) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-1 (75 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-kp-1 c_1.inp -45.10384660417799 OK ( 8.71 sec) c_2.inp -45.68042106170806 OK ( 20.99 sec) c_3.inp -45.66762356228023 OK ( 12.68 sec) c_4.inp -45.66762356228021 OK ( 12.23 sec) c_5.inp -46.02680478900362 OK ( 6.97 sec) c_6.inp -45.65758013574604 OK ( 7.19 sec) c_gapw.inp -302.06260708401169 OK ( 15.29 sec) c_gapwxc.inp -45.66746891705031 OK ( 14.89 sec) cn_1.inp -49.27303752712918 OK ( 14.66 sec) c_dos.inp -45.65699752126761 OK ( 44.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-kp-1 (53 of 249) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-6-2 (76 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673132 OK ( 43.54 sec) H2plus2_implicit_md.inp -0.480570779543833 OK ( 28.61 sec) Hplus_dbl_cstr_md.inp -0.240556884150051 OK ( 16.46 sec) H2O_dbl_cstr_otcg.inp -17.21985837788912 OK ( 18.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ps-implicit-2-1 (62 of 249) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-12 (77 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.02 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.88 sec) NO_tddfpt-s-1.inp 0.348523E+00 OK ( 4.79 sec) NO_tddfpt-t-1.inp 0.362442E+00 OK ( 5.07 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 0.95 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.34 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 4.89 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 0.93 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.12 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.18 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 5.14 sec) H2O_tddfpt_NTO.inp 0.551598E+00 OK ( 2.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-tddfpt (71 of 249) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-lvlshift (78 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863473 OK ( 6.92 sec) argon06.inp -85.15930663357965 OK ( 3.37 sec) argon07.inp -84.99398235205153 OK ( 7.76 sec) argon08.inp -85.02799062154804 OK ( 7.78 sec) argon09.inp -85.03363749232176 OK ( 4.36 sec) argon10.inp -85.03362446785525 OK ( 4.63 sec) argon11.inp -84.67837136853487 OK ( 8.25 sec) argon12.inp -84.67843111943688 OK ( 10.87 sec) argon13.inp -84.82011229475036 OK ( 6.48 sec) argon14.inp -84.69943317947252 OK ( 4.26 sec) argon-beef.inp -42.46387625350552 OK ( 13.27 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.36 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.39 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 7.87 sec) dftd3bj_t4.inp -84.2983390350 OK ( 5.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dft-vdw-corr-3 (64 of 249) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-plus_u (79 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.27 sec) ch2o-2.inp -5.75087368892706 OK ( 0.13 sec) ch2o-3.inp -5.75463060809440 OK ( 0.38 sec) H+.inp 0.23499952945092 OK ( 0.81 sec) ch2o-4.inp -5.75087369849491 OK ( 0.24 sec) ch2o-5.inp -5.75463063389087 OK ( 1.03 sec) ch2o.inp -5.75087391751537 OK ( 0.11 sec) ch2o-r.inp -5.75087391754637 OK ( 0.08 sec) ch2o-p.inp -5.75087391754636 OK ( 0.11 sec) co.inp -5.04980895105759 OK ( 0.07 sec) h2o-1.inp -130.55701160134765 OK ( 3.39 sec) h2o-2.inp -130.54671457542989 OK ( 2.89 sec) h2o-3.inp -130.53135445145841 OK ( 3.61 sec) h2o-4.inp -130.55701202522678 OK ( 4.39 sec) h2o.inp -130.41378131485675 OK ( 1.66 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 2.03 sec) ch2o-ot1.inp -5.75817760657274 OK ( 0.20 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.19 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.23 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.22 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.17 sec) h2o-5.inp -130.55701160134765 OK ( 4.16 sec) test-lsd.inp -5.75878702495211 OK ( 1.03 sec) fa_atprop.inp -5.75463073188988 OK ( 0.33 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.14 sec) h2o_atprop.inp -130.55609411129305 OK ( 11.90 sec) h2o_md.inp -130.43511524968491 OK ( 8.07 sec) h2o_emd.inp -4.06522754234820 OK ( 2.99 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.03 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.42 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 1.98 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 2.32 sec) h2o_disp1.inp -130.41378131485675 OK ( 2.15 sec) h2o_disp2.inp -130.75835613183949 OK ( 2.32 sec) h2o_disp3.inp -130.76542984866680 OK ( 9.52 sec) h2o-6.inp -131.25337252595827 OK ( 11.46 sec) h2o-7.inp -131.26536755467666 OK ( 12.95 sec) h2o-atprop1.inp -130.77763634728404 OK ( 13.97 sec) h2o-atprop2.inp -131.68099550861831 OK ( 14.00 sec) h2o-atprop3.inp -131.33465894123006 OK ( 9.08 sec) c_kp1.inp -13.76936383448729 OK ( 11.18 sec) c_kp2.inp -13.76786043591554 OK ( 10.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/DFTB/regtest-scc (57 of 249) done in 173.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ps-implicit-1-3 (80 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543682 OK ( 0.50 sec) geo_opt_cg_2pnt.inp -35.282422123859682 OK ( 0.49 sec) geo_opt_cg_fit.inp -35.282422125840057 OK ( 1.07 sec) geo_opt_cg_gold.inp -35.282422125930829 OK ( 1.01 sec) geo_opt_lbfgs.inp -35.282422125160878 OK ( 0.28 sec) cell_opt_direct_bfgs.inp -35.644084205321619 OK ( 0.91 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340775 OK ( 1.08 sec) cell_opt_direct_cg_gold.inp -35.644084195146668 OK ( 3.09 sec) cell_opt_direct_lbfgs.inp -35.644084204235909 OK ( 0.48 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653770 OK ( 3.54 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151943716 OK ( 1.51 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938448 OK ( 5.25 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204936028 OK ( 3.25 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084069013878 OK ( 1.46 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 0.56 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242007 OK ( 0.60 sec) cs_geo_opt_cg_fit.inp -34.165775838192367 OK ( 1.42 sec) cs_geo_opt_cg_gold.inp -34.165775835825713 OK ( 1.72 sec) cs_geo_opt_lbfgs.inp -34.165775670048319 OK ( 0.32 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233434 OK ( 0.90 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869048984 OK ( 0.79 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869391658 OK ( 3.98 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212221 OK ( 0.51 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767911 OK ( 1.77 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395216626705 OK ( 1.24 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859424967 OK ( 2.44 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395861438375 OK ( 1.82 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395835933927 OK ( 1.73 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266298 OK ( 0.46 sec) cell_sym_cubic.inp -129.122479140084437 OK ( 2.98 sec) cell_sym_hexagonal.inp -129.052065319846577 OK ( 3.52 sec) cell_sym_monoclinic.inp -129.286370348231628 OK ( 3.41 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702763924 OK ( 3.06 sec) cell_sym_none.inp -129.286370277907395 OK ( 3.45 sec) cell_sym_orthorhombic.inp -129.286369453113906 OK ( 2.80 sec) cell_sym_rhombohedral.inp -129.034371050824433 OK ( 2.61 sec) cell_sym_tetragonal_ab.inp -129.236924473795426 OK ( 2.76 sec) cell_sym_tetragonal_ac.inp -129.221951293211134 OK ( 2.72 sec) cell_sym_tetragonal_bc.inp -129.123186086825797 OK ( 2.30 sec) cell_sym_tetragonal.inp -129.236924464127952 OK ( 2.71 sec) cell_sym_triclinic.inp -129.286370335739491 OK ( 3.50 sec) cell_opt_constraint_none.inp -1210.562919201915975 OK ( 1.76 sec) cell_opt_constraint_xy.inp -1210.460826328893063 OK ( 2.25 sec) cell_opt_constraint_z.inp -1210.524637046863745 OK ( 1.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-opt (65 of 249) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-admm-4 (81 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414315 OK ( 15.50 sec) H2-block-02.inp -5.92585104414315 OK ( 16.39 sec) H2-block-03.inp -5.92585104414315 OK ( 16.06 sec) H2-block-04.inp -5.92585104414315 OK ( 16.46 sec) H2-block-05.inp -6.05772455347402 OK ( 3.95 sec) H2-block-06.inp -5.79943194406138 OK ( 32.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hfx-block (66 of 249) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/ATOM/regtest-1 (82 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/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 ( 0.03 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.04 sec) 3He_PBE.inp -1.898978064584 OK ( 0.03 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.03 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 ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.04 sec) 1H2_PBE.inp -1.15888443194966 OK ( 17.87 sec) 3H2_PBE.inp -0.79527067237464 OK ( 28.18 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 17.61 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 29.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-xc (69 of 249) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gw-ic-model (83 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 4.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gw-ic-model (83 of 249) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-almo-md (84 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055458 OK ( 4.23 sec) H2O-ls-emd-ewindow.inp 0.05293807927657 OK ( 3.26 sec) H2O-ls-emd-ngs.inp -17.02550719537104 OK ( 1.76 sec) H2O-ls-rtp-bch.inp -17.08907706661390 OK ( 2.24 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 3.26 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 0.94 sec) H2O-ls-emd-scf-restart.inp -17.08906866055458 OK ( 1.36 sec) H2O-ls-emd-mcweeny.inp -17.08906866055450 OK ( 4.02 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336016 OK ( 1.40 sec) emd-KG.inp -18.11820168793887 OK ( 2.56 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 2.39 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 2.27 sec) H2O-ls-emd-mixing.inp -17.08894042535601 OK ( 7.98 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817138 OK ( 75.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ls-rtp (67 of 249) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-pao-1 (85 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 5.72 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 14.56 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 4.57 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.26 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.28 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 3.64 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 6.86 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 3.36 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 5.32 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 4.96 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.96 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 4.11 sec) water_xTB.inp 0.185374E+00 OK ( 11.69 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 12.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-tddfpt-stda (72 of 249) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ri-mp2 (86 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 104.53 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 22.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/SE/regtest-force-mixing (68 of 249) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-almo-2 (87 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581145 OK ( 5.14 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469094 OK ( 3.89 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454130 OK ( 3.98 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 7.71 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581143 OK ( 4.10 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997487 OK ( 4.54 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454520 OK ( 6.68 sec) H2O-tpssx_libxc.inp -33.88300963207323 OK ( 2.32 sec) diamond_br89_libxc_uks.inp -11.06581614935771 OK ( 31.01 sec) diamond_br89_libxc.inp -11.06581614935770 OK ( 15.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-libxc (73 of 249) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nonortho (88 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249490 OK ( 13.53 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 13.02 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272537 OK ( 13.39 sec) si8_noort_broy_wc_direct_ene.inp 555.1772189490 OK ( 13.01 sec) si8_lsd_broy_stm.inp -30.92831595105485 OK ( 5.40 sec) si8_lsd_broy_wc_ene.inp 1440.4657846394 OK ( 4.75 sec) si8_lsd_broy_wc.inp 2032.3804955942 OK ( 5.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-6-2 (76 of 249) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gapw-4 (89 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886943 OK ( 33.52 sec) H2O_mixed_periodic_planar.inp -17.23057683721553 OK ( 36.81 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192664 OK ( 22.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ps-implicit-2-2 (74 of 249) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/SE/regtest (90 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205271996 OK ( 0.35 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 5.83 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 0.82 sec) H2O-qmmm-gauss-3.inp -16.83342020737359 OK ( 1.23 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 2.33 sec) H2O-qmmm-gauss-5.inp -16.86188849951897 OK ( 0.96 sec) H2O-qmmm-gauss-6.inp -16.78375982392697 OK ( 0.87 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 0.82 sec) H2O-qmmm-gauss-8.inp -16.87501328402681 OK ( 1.00 sec) H2O-qmmm-gauss-9.inp -16.69361998788067 OK ( 0.70 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 0.63 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.27 sec) H2O-qmmm-gauss-12.inp -16.85836829399451 OK ( 0.82 sec) H2O-qmmm-gauss-13.inp -16.67363982385438 OK ( 1.90 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.94 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.89 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.81 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.68 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.98 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.93 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.91 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 16.44 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359774 OK ( 24.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-1 (75 of 249) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-7-2 (91 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072629 OK ( 15.20 sec) CH3-PBE0.inp -7.36936246289278 OK ( 10.96 sec) CH3-PBE0_TC.inp -7.35880126708420 OK ( 27.43 sec) CH4-HSE06.inp -8.07752172778362 OK ( 9.60 sec) CH4-HSE06_2.inp -8.07752172778362 OK ( 10.04 sec) CH4-HSE06_TC_2.inp -8.07752172778362 OK ( 16.38 sec) CH4-rsLDA.inp -8.07559808317254 OK ( 11.37 sec) CH4-PBE0.inp -8.07859057522355 OK ( 7.75 sec) CH4-PBE0_TC.inp -8.06493647353882 OK ( 18.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hfx-wfn-fitting (70 of 249) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nmr-uks-1 (92 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227636 OK ( 24.59 sec) C-HF-q4-semi.inp 7.4532330555 OK ( 14.95 sec) C-rsPBE-q4-semi.inp 7.3738760363 OK ( 15.94 sec) C-rsPBE-q4-num.inp 7.3738760108 OK ( 5.73 sec) C-rsPBE-q4-num-herm.inp 7.3738760066 OK ( 4.64 sec) H-B3LYP-q1.inp 2.5428634559 OK ( 23.85 sec) O-B97-q6.inp 30.4819187968 OK ( 20.09 sec) O-PBE0-q6.inp 2055.4452909363 OK ( 46.88 sec) O_KG.inp 0.9385716530E-01 OK ( 0.07 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.09 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.35 sec) C_nlcc_3.inp 21.5232942740 OK ( 7.49 sec) C_nlcc_4.inp 1463.9149126760 OK ( 45.11 sec) upf1.inp -5.352864657647 OK ( 0.91 sec) upf2.inp -5.363886120382 OK ( 0.61 sec) ecp1.inp -5.362932801635 OK ( 0.12 sec) ecp2.inp -5.362932801635 OK ( 0.09 sec) ecp3.inp -14.882766372377 OK ( 0.14 sec) C_basis1.inp -37.747721651890 OK ( 0.32 sec) C_basis2.inp -37.728835366125 OK ( 0.09 sec) C_basis3.inp -13.923782735900 OK ( 0.29 sec) C_grb.inp -5.360945665362 OK ( 0.76 sec) Li_NLCC.inp 0.5527955347 OK ( 2.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/ATOM/regtest-pseudo (56 of 249) done in 227.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hfx-periodic (93 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.61 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.51 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.13 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.14 sec) water_massive.inp -0.643671130284E+01 OK ( 0.95 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.69 sec) acn-3.inp - OK ( 1.13 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.16 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.22 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.19 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.16 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.78 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.39 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.89 sec) test_pair.inp -0.138093943980071 OK ( 0.07 sec) test_ub1.inp 3.217393655177664 OK ( 0.02 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 1.01 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.52 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.40 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.81 sec) H2O-constr_1_ext.inp -0.215250233164E-04 OK ( 0.21 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.19 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.42 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.41 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.46 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.59 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.66 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.87 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.78 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.89 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.70 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.57 sec) interface.inp -0.582242994901E+00 OK ( 0.10 sec) interface-2.inp - OK ( 0.10 sec) mfi_geo.inp 0.1229559807 OK ( 0.91 sec) mfi_geo2.inp 0.0119785072 OK ( 1.36 sec) mfi_geo3.inp 0.0000039863 OK ( 1.76 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.71 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.91 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.11 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.90 sec) argon_opt_cell.inp -0.1961398488 OK ( 10.88 sec) argon_opt_cell_ks.inp -0.1951726289 OK ( 7.86 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.15 sec) Si_tersoff.inp -4.9278652447 OK ( 2.40 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.68 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.56 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.14 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.11 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-12 (77 of 249) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hybrid-4 (94 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133891 OK ( 2.31 sec) H2O-rks-otcg.inp 0.00810424611669 OK ( 2.72 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 2.53 sec) H2O-uks-otcg.inp 0.00708256763032 OK ( 4.24 sec) H2O-rks-diag-mulliken.inp 0.04016461184315 OK ( 2.38 sec) H2O-rks-otcg-mulliken.inp 0.04016161503716 OK ( 3.31 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 2.61 sec) H2O-uks-otcg-mulliken.inp 0.04340807278346 OK ( 4.00 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 1.15 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.43 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 1.39 sec) H2O-uks-otcg-lowdin.inp 0.03279099850851 OK ( 1.65 sec) H2O-rks-u_ramping.inp 0.04016157927060 OK ( 7.72 sec) H2O-uks-u_ramping.inp 0.04016672581524 OK ( 13.24 sec) H2O-rks-u_ramping_reset.inp 0.04016030392183 OK ( 9.43 sec) H2O-uks-u_ramping_reset.inp 0.04016518530158 OK ( 15.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-plus_u (79 of 249) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gapw (95 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/ATOM/regtest-1 Ac.inp -24338.791030113996 OK ( 0.12 sec) Ag.inp -5315.691187428845 OK ( 0.50 sec) Al.inp -242.815232497779 OK ( 0.30 sec) Am.inp -30427.792798441707 OK ( 0.61 sec) Ar.inp -526.694446799817 OK ( 0.26 sec) As.inp -2260.822276847645 OK ( 0.55 sec) At.inp -21838.167125322645 OK ( 0.06 sec) Au.inp -19017.203789898136 OK ( 0.19 sec) Ba.inp -8135.267022793002 OK ( 0.18 sec) Be.inp -12.028666750855 OK ( 0.10 sec) Bi.inp -21538.492056252424 OK ( 0.64 sec) B.inp -24.642996122822 OK ( 0.30 sec) Bk.inp -29092.102935137122 OK ( 0.31 sec) Br.inp -2573.230344502088 OK ( 0.07 sec) Ca.inp -36.624348718726 OK ( 0.09 sec) Cd.inp -4755.162250522530 OK ( 0.04 sec) Ce.inp -7580.953295739570 OK ( 0.22 sec) Cf.inp -32945.088998310312 OK ( 0.18 sec) C.inp -37.800453482379 OK ( 0.29 sec) Cl.inp -12.014421996940 OK ( 0.08 sec) Cm.inp -32145.587504854866 OK ( 0.21 sec) Co.inp -1380.064008932948 OK ( 0.41 sec) Cr.inp -1048.280115347584 OK ( 0.36 sec) Cs.inp -7783.852858866935 OK ( 0.41 sec) Cu.inp -1660.947580362261 OK ( 0.46 sec) Dy.inp -12424.359254432262 OK ( 0.37 sec) Er.inp -13365.376348109570 OK ( 0.32 sec) Es.inp -28975.418149043075 OK ( 0.03 sec) Eu.inp -11038.900942216127 OK ( 0.35 sec) Fe.inp -1269.185907354047 OK ( 0.05 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344765 OK ( 0.29 sec) Fr.inp -24256.533496930158 OK ( 0.35 sec) Ga.inp -141.305136524844 OK ( 0.11 sec) Gd.inp -10382.687670791558 OK ( 0.24 sec) Ge.inp -2076.605271023548 OK ( 0.68 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084755 OK ( 0.25 sec) Hg.inp -18489.969415112202 OK ( 0.62 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656390 OK ( 0.42 sec) I.inp -6277.337937891362 OK ( 0.04 sec) In.inp -5742.002592064528 OK ( 0.42 sec) Ir.inp -16809.392853649304 OK ( 0.47 sec) K.inp -599.894767798058 OK ( 0.03 sec) Kr.inp -1202.238539503378 OK ( 0.09 sec) La.inp -8907.178393447795 OK ( 0.16 sec) Li.inp -7.448964316275 OK ( 0.04 sec) Lr.inp -33560.761446558739 OK ( 0.22 sec) Lu.inp -13847.754838320021 OK ( 0.20 sec) Md.inp -32034.920390459196 OK ( 0.17 sec) Mg.inp -199.838235999807 OK ( 0.03 sec) Mn.inp -1148.426745992359 OK ( 0.41 sec) Mo.inp -7.280764062212 OK ( 0.09 sec) Na.inp -162.164361900050 OK ( 0.66 sec) Nb.inp -3788.706944734588 OK ( 0.19 sec) Nd.inp -9285.360557295477 OK ( 0.57 sec) Ne.inp -128.741292431383 OK ( 0.47 sec) Ni.inp -1507.584369129008 OK ( 0.49 sec) N.inp -54.324392743876 OK ( 0.14 sec) No.inp -32781.062987846955 OK ( 0.30 sec) Np.inp -26324.227023421867 OK ( 0.15 sec) O.inp -74.916452218172 OK ( 0.09 sec) Os.inp -16293.593739778878 OK ( 0.26 sec) Pa.inp -25009.637645804305 OK ( 0.31 sec) Pb.inp -19523.620036653592 OK ( 0.46 sec) Pd.inp -4937.941493761919 OK ( 0.64 sec) P.inp -341.025422074614 OK ( 0.76 sec) Pm.inp -9651.249736044896 OK ( 0.26 sec) Po.inp -20670.502303047491 OK ( 0.29 sec) Pr.inp -8895.969300207922 OK ( 0.23 sec) Pt.inp -16995.855824396462 OK ( 0.24 sec) Pu.inp -27028.459891878814 OK ( 0.51 sec) Ra.inp -14723.104398983776 OK ( 0.13 sec) Rb.inp -2936.319637163679 OK ( 0.71 sec) Re.inp -15779.783125021433 OK ( 0.12 sec) Rh.inp -4682.991529519683 OK ( 0.10 sec) Rn.inp -21819.776384259421 OK ( 0.54 sec) Ru.inp -4438.882360361489 OK ( 0.26 sec) Sb.inp -6310.230407621437 OK ( 0.19 sec) Sc.inp -758.665287388327 OK ( 0.27 sec) Se.inp -2401.120959563851 OK ( 0.38 sec) Si.inp -289.360567005379 OK ( 0.26 sec) S.inp -398.093297681921 OK ( 0.28 sec) Sm.inp -10038.122558654821 OK ( 0.53 sec) Sn.inp -6019.814831869659 OK ( 0.26 sec) Sr.inp -3129.388218546495 OK ( 0.15 sec) Ta.inp -14795.474901677391 OK ( 0.34 sec) Tb.inp -11229.649115708391 OK ( 0.17 sec) Tc.inp -4206.714144398890 OK ( 0.11 sec) Te.inp -6614.277191170439 OK ( 0.39 sec) Th.inp -24362.665311389970 OK ( 0.46 sec) Ti.inp -849.069869775766 OK ( 0.29 sec) Tl.inp -18964.980392422673 OK ( 0.15 sec) Tm.inp -12943.673231341267 OK ( 0.44 sec) U.inp -25598.130377186102 OK ( 0.91 sec) V.inp -941.660675122610 OK ( 0.12 sec) W.inp -15283.018032218402 OK ( 0.30 sec) Xe.inp -5307.534782330841 OK ( 0.22 sec) Yb.inp -13395.794054369193 OK ( 0.22 sec) Y.inp -3333.557345854182 OK ( 0.11 sec) Zn.inp -1699.535304184783 OK ( 0.10 sec) Zr.inp -3536.662607697581 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/ATOM/regtest-1 (82 of 249) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nmr-6 (96 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 12.08 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 12.12 sec) c2h2-gpw-off.inp -12.47387109222237 OK ( 12.05 sec) c2h2-gpw-off.inp 0.261219 OK ( 12.50 sec) c2h2-gpw-reduce.inp -12.47387109222236 OK ( 12.48 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 11.48 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 11.24 sec) c2h2-gpw-restore.inp 0.261219 OK ( 11.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-lvlshift (78 of 249) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ot-1 (97 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 6.94 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824590 OK ( 4.83 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540836 OK ( 5.49 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824589 OK ( 4.94 sec) MD-1.inp -8.09070010110669 OK ( 20.98 sec) MD-2_OT.inp -8.08815690727661 OK ( 19.86 sec) MD-2_no_OT.inp -8.08817594712531 OK ( 19.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-admm-4 (81 of 249) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest-2-2 (98 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653805 OK ( 14.38 sec) almo-md-full-x-then-scf.inp -136.986095053499298 OK ( 22.60 sec) almo-md-no-aspc.inp -136.473484271103160 OK ( 6.97 sec) xalmo-scf-md.inp -136.705599282831827 OK ( 14.43 sec) almo-md.inp -136.622582483465834 OK ( 8.03 sec) almo-md-wannier.inp -136.473478972490227 OK ( 5.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-almo-md (84 of 249) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gapw-1 (99 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nonortho graphite.inp -0.192814784403E+02 OK ( 1.42 sec) graphite2.inp -0.192700098684E+02 OK ( 1.51 sec) graphite3.inp -0.192814784403E+02 OK ( 1.59 sec) graphite-stm.inp - OK ( 11.63 sec) graphite-lumo.inp -15.517030 OK ( 3.05 sec) graph_b111.inp 2.15955388E+01 OK ( 14.79 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 23.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nonortho (88 of 249) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ps-implicit-1-1 (100 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911984 OK ( 1.34 sec) H2_pao_exp.inp -1.160920889690758 OK ( 14.48 sec) H2_pao_fock.inp -1.160920879101061 OK ( 12.86 sec) H2_pao_rotinv.inp -1.160920882471419 OK ( 3.59 sec) H2_pao_gth.inp -1.160920853944134 OK ( 7.82 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 6.32 sec) H2_pao_exp_checkgrad.inp - OK ( 1.98 sec) H2_pao_fock_checkgrad.inp - OK ( 3.61 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.53 sec) H2_pao_gth_checkgrad.inp - OK ( 6.74 sec) H2_pao_fock_checkforces.inp - OK ( 4.83 sec) H2_pao_rotinv_checkforces.inp - OK ( 4.70 sec) H2O_hybrid_ML.inp -17.187378917474216 OK ( 1.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-pao-1 (85 of 249) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-pao-4 (101 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012412 OK ( 23.13 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 21.34 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739781 OK ( 3.49 sec) Ar_spatial_dep_dielec.inp -33.08869360710990 OK ( 13.35 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 44.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ps-implicit-1-3 (80 of 249) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-kind (102 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420388 OK ( 0.19 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420373 OK ( 0.22 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549266 OK ( 0.36 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310754 OK ( 0.45 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672444 OK ( 0.47 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742023 OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333413 OK ( 0.55 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839879 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699252 OK ( 0.62 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934806 OK ( 0.65 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 0.41 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.44 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843899 OK ( 0.44 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997863 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055678 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735339 OK ( 0.54 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106090 OK ( 0.63 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522574 OK ( 0.62 sec) UO2-switch2binary_restart-1.inp -77.426302152734991 OK ( 0.57 sec) UO2-switch2binary_restart-2.inp -77.379440574248079 OK ( 0.68 sec) UO2-switch2binary_restart-3.inp -77.372160495540030 OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763522 OK ( 0.63 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559258 OK ( 0.65 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520738 OK ( 0.90 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293475 OK ( 1.08 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617155 OK ( 1.52 sec) UO2-2x2x2-genpot_units.inp -77.461096432231258 OK ( 0.60 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232709 OK ( 0.39 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309699 OK ( 0.66 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722387 OK ( 0.51 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219568 OK ( 0.86 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455260 OK ( 0.35 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101362 OK ( 0.75 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618056 OK ( 0.49 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460064 OK ( 0.93 sec) UO2-2x2x2-cascade-1.inp -77.223324647988505 OK ( 3.44 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455275 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115093 OK ( 0.54 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089781 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 0.50 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972966 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232709 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377169 OK ( 0.54 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543715 OK ( 0.46 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549295 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915095 OK ( 0.59 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499231 OK ( 0.38 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070722 OK ( 0.51 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774069472 OK ( 0.31 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070850 OK ( 0.31 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845099 OK ( 1.17 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851636 OK ( 0.32 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855331 OK ( 0.32 sec) UO2-4x4x4-fixd.inp -619.588154772229700 OK ( 1.01 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.33 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.50 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.93 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-7-2 (91 of 249) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-polar (103 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557669712704 OK ( 16.65 sec) RI_MP2_H2O_MME.inp -17.054236987683787 OK ( 4.86 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834585 OK ( 9.35 sec) RI_MP2_CH3.inp -7.284101370683136 OK ( 6.88 sec) opt_basis_O_ext_init.inp -0.09704622643556 OK ( 10.87 sec) opt_basis_O_auto_gen.inp -0.09700205314107 OK ( 12.85 sec) opt_basis_O_num_func.inp -0.09706553002206 OK ( 11.40 sec) RI_MP2_CH3_auto.inp -7.283986189880405 OK ( 6.30 sec) RI_MP2_H2O_svd.inp -17.049450983959147 OK ( 5.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ri-mp2 (86 of 249) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-5 (104 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gapw-4 CO.inp -111.98853660284688 OK ( 1.24 sec) CO_xastpxfh.inp -92.34078808086259 OK ( 2.72 sec) CO_xastpxfh_locall.inp -92.76703520816092 OK ( 3.48 sec) CO_xastpxfh_150Ry.inp -92.84739365620344 OK ( 4.61 sec) CO_xastpxfh_pdos.inp -92.34078808086248 OK ( 3.36 sec) H2O_gpw.inp -17.10774257571007 OK ( 3.96 sec) Ne-BP.inp -128.04346037104065 OK ( 2.67 sec) H2O_gpw_full_gapw.inp -17.10774257571047 OK ( 4.17 sec) H2O_Onopaw.inp -17.10774257571005 OK ( 3.92 sec) H2O_allnopaw.inp -16.14000416610885 OK ( 13.34 sec) H2O_Hnopaw_pp.inp -14.67461511722057 OK ( 0.60 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.97 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 2.28 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.80 sec) H2O_Onopaw_gop.inp -17.10699808931045 OK ( 3.34 sec) Fe.inp -1169.32261586004665 OK ( 0.94 sec) H2O_constant_extpot_GAPW.inp -17.15693243216049 OK ( 5.34 sec) H2O_uniform_efield_GAPW.inp -17.15696477358606 OK ( 8.03 sec) O2_xas_beta_spin.inp -20.79715367779682 OK ( 7.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gapw-4 (89 of 249) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nmr-1 (105 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681176E+03 OK ( 6.00 sec) O2-UKS-NMR-2.inp 0.681849E+03 OK ( 6.51 sec) O2-UKS-NMR-3.inp 0.681222E+03 OK ( 6.37 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.57 sec) O2-UKS-NMR-5.inp 0.681804E+03 OK ( 6.66 sec) O2-UKS-NMR-6.inp 0.681804E+03 OK ( 6.47 sec) O2-UKS-NMR-7.inp 0.681338E+03 OK ( 6.73 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 6.62 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 5.89 sec) O2-UKS-NMR-10.inp 0.681071E+03 OK ( 6.23 sec) O2-UKS-NMR-11.inp 0.681793E+03 OK ( 6.30 sec) O2-UKS-NMR-12.inp 0.679905E+03 OK ( 6.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nmr-uks-1 (92 of 249) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ot-2 (106 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.27 sec) CH4-PBE0_TC.inp -7.94392207396104 OK ( 6.26 sec) CH3-PBE0_TC.inp -7.34351803812912 OK ( 7.66 sec) CH3-PBE0_TC_LRC.inp -7.35848767040133 OK ( 12.81 sec) CH4-PBE0_TC_LRC.inp -7.96099821194795 OK ( 9.93 sec) farming-1.inp - OK ( 14.45 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853852 OK ( 1.80 sec) Ne-periodic-shortrange.inp -772.98184640121008 OK ( 12.02 sec) wB97X-V.inp -1.11098988553660 OK ( 4.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hybrid-4 (94 of 249) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-almo-1 (107 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414221 OK ( 0.84 sec) H2O-gapw-all.inp -75.88129901176889 OK ( 0.93 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.50 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.44 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.51 sec) H2O-gapwxc-gth.inp -17.16421780562203 OK ( 1.90 sec) H2S-gapw.inp -11.26886317833894 OK ( 0.77 sec) HF_gapw_all_LB.inp -98.78814781395070 OK ( 0.82 sec) OF_gapw_all_lsd_LB.inp -174.10093735008718 OK ( 2.60 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.57 sec) He2-all.inp -5.00398521082516 OK ( 1.01 sec) He2-all-md.inp -5.02915069972340 OK ( 4.08 sec) H2O-gapw-gth-pvh.inp -17.16034506414222 OK ( 0.87 sec) H2O-gapw-all_noortho.inp -75.88145710711669 OK ( 1.76 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.64 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.65 sec) Be_GAPW.inp -14.78558413889496 OK ( 0.74 sec) Na_atom.inp -154.80563563672320 OK ( 3.41 sec) h2o_dist.inp -17.10541211310301 OK ( 2.70 sec) H2S-gapw-gop.inp -11.25667348915692 OK ( 2.04 sec) H2S-gapw-ot.inp -11.03318649902724 OK ( 0.81 sec) H2S-gapw-gop-ot.inp -11.25777225793827 OK ( 1.89 sec) xrd.inp - OK ( 1.46 sec) HF_gapw_TPSS.inp -100.48458714804103 OK ( 19.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gapw (95 of 249) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-1-4 (108 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504308848 OK ( 3.22 sec) H2O-trunc-auto.inp -75.99943504308845 OK ( 3.27 sec) H2O-coul-0.inp -76.02314790926951 OK ( 2.44 sec) H2O-trunc-auto-md.inp -0.752385976593E+02 OK ( 5.54 sec) CH3-trunc-auto.inp -39.13005530521967 OK ( 4.75 sec) CH3-trunc-1.inp -39.36116309774734 OK ( 5.71 sec) CH3-trunc-auto-md.inp -0.387264302052E+02 OK ( 9.84 sec) CH3-coul-0.inp -39.39910229689045 OK ( 4.65 sec) h2o-respa.inp -76.02310918726201 OK ( 22.14 sec) h2o-respa_restart.inp -76.02267217092377 OK ( 15.19 sec) H2O-id-auto.inp -88.00800458674927 OK ( 2.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hfx-periodic (93 of 249) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest-3-4 (109 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.60 sec) mol.inp -0.713831957463E+02 OK ( 24.82 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.25 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.26 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.10 sec) water_3_fdbg.inp -348.94150458005095 OK ( 1.38 sec) water_3_fdbg_inv.inp -352.12828908277038 OK ( 1.39 sec) water_3_full.inp -12.8190719912 OK ( 0.90 sec) water_3_full_num.inp -12.8190719693 OK ( 0.83 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 4.26 sec) water_3_walls.inp -0.127764135533E+02 OK ( 4.25 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 4.35 sec) zwitt.inp -0.336338875788E+02 OK ( 4.12 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 8.50 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 8.81 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 8.49 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 10.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/SE/regtest (90 of 249) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mp2-3 (110 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 3.13 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.46 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.56 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.45 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.67 sec) no-gapw-1.inp 0.243550E+04 OK ( 5.63 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.22 sec) no-gapw-3.inp 0.135135E+05 OK ( 3.08 sec) no-gapw-4.inp 0.329467E+03 OK ( 4.91 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.82 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.53 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.60 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 4.81 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 5.17 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.21 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 2.25 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.82 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.23 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.28 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.68 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.52 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nmr-6 (96 of 249) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sccs-2 (111 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992117 OK ( 4.93 sec) almo-no-deloc.inp -137.557304848837759 OK ( 4.35 sec) s-almo-no-deloc.inp -376.101195076451916 OK ( 7.31 sec) s-almo-no-deloc-odd-ne.inp -115.255611348790524 OK ( 6.80 sec) FH-chain.inp -98.108319996671781 OK ( 5.73 sec) ion-pair.inp -115.006279649268862 OK ( 46.16 sec) LiF.inp -127.539319485649472 OK ( 11.00 sec) zero-electron-frag.inp -98.728605260047232 OK ( 10.25 sec) matrix-iterate.inp -127.379124535900800 OK ( 12.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-almo-2 (87 of 249) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dm-ls-scf-3 (112 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ot-1 H2O.inp -17.13993294311398 OK ( 1.42 sec) H2O-print.inp -17.13993294311398 OK ( 3.53 sec) H2O-OT-1.inp -17.13993288675955 OK ( 1.52 sec) H2O-OT-2.inp -17.13993271133304 OK ( 1.50 sec) H2O-OT-3.inp -17.14010565288815 OK ( 4.89 sec) H2O-OT-4.inp -17.13983663795012 OK ( 0.88 sec) H2O-OT-5.inp -17.14028119979762 OK ( 0.70 sec) H2O-OT-6.inp -17.14023441029536 OK ( 2.58 sec) H2-1.inp -0.81434928939886 OK ( 2.04 sec) H2-2.inp -0.80551808334119 OK ( 1.51 sec) H2-3.inp -0.81893458480537 OK ( 1.87 sec) Ar-14.inp -20.95260103651541 OK ( 0.32 sec) Ar-15.inp -20.94915328744440 OK ( 0.46 sec) Ar-16.inp -20.95260103651541 OK ( 0.28 sec) Ar-17.inp -20.94915310647808 OK ( 0.45 sec) Ar-18.inp -20.95260103651541 OK ( 0.30 sec) Ar-19.inp -20.94915329488925 OK ( 0.53 sec) Ar-20.inp -20.95260103651542 OK ( 0.33 sec) Ar-21.inp -20.94915329581158 OK ( 0.54 sec) H2O-7.inp -16.61131961071498 OK ( 0.49 sec) H2O-8.inp -16.81098264028682 OK ( 1.50 sec) H2O-9.inp -16.81101028499618 OK ( 0.92 sec) H2O-10.inp -16.81101154767016 OK ( 1.25 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 2.73 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 1.75 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 2.68 sec) H2O-OT-ASPC-4.inp -17.13994198373086 OK ( 2.65 sec) H2O-OT-ASPC-5.inp -17.13993068757216 OK ( 1.52 sec) H2O-OT-ASPC-6.inp -17.13941008471565 OK ( 1.33 sec) H2O-bs_input.inp -17.13993294311398 OK ( 1.18 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 2.86 sec) H2O-broyden-2.inp -17.16049548007320 OK ( 2.89 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 2.09 sec) H2O-magnetic.inp 0.00000000 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ot-1 (97 of 249) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hole-funct (113 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246446 OK ( 3.11 sec) ZrF2-PM6.inp -986.05934590956588 OK ( 0.74 sec) Hg_cat.inp -17.60873200000000 OK ( 0.15 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.04 sec) Fe2.inp -841.18110698087844 OK ( 0.24 sec) FeC.inp -545.05816363206509 OK ( 0.31 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.21 sec) FeH_7cat.inp -144.32569270051411 OK ( 0.17 sec) FeH_8cat.inp -46.77363824958221 OK ( 0.26 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.05 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348764 OK ( 3.06 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488245218 OK ( 3.05 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.68 sec) c2h5cl.inp -567.95662868872853 OK ( 12.18 sec) sio2.inp -655.26147156432046 OK ( 3.91 sec) stp1.inp -1789.84713338782421 OK ( 0.28 sec) stp2.inp -1866.80999960501094 OK ( 0.28 sec) stp3.inp -1830.57737362865350 OK ( 0.29 sec) stp4.inp -1855.59205973407370 OK ( 0.25 sec) stp6.inp -1789.84713338782331 OK ( 0.22 sec) scan_zn_1w_cp2k.inp -282.31129947389405 OK ( 2.14 sec) zn_1w_debug.inp -329.29454943702848 OK ( 11.50 sec) H2O-32.inp -10178.11028409496066 OK ( 6.08 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.32 sec) 2h2o_disp1.inp -649.05174548613707 OK ( 0.20 sec) 2h2o_disp2.inp -649.05174548613707 OK ( 0.24 sec) 2h2o_disp3.inp -649.14047694571298 OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest-2-2 (98 of 249) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/MC/regtest (114 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005040 OK ( 7.25 sec) H2_dist_0.9_pao.inp -1.153696829898629 OK ( 7.27 sec) H2_dist_1.2_pao.inp -1.105593015894111 OK ( 5.62 sec) H2_dist_0.9_GP.inp -1.153605590906119 OK ( 1.00 sec) H2_dist_0.9_NN.inp -1.153602373738380 OK ( 3.28 sec) H2_dist_0.9_LAZY.inp -1.153510619358283 OK ( 0.85 sec) H2_GP_pot_checkforces.inp - OK ( 5.81 sec) H2_GP_overlap_checkforces.inp - OK ( 4.95 sec) H2_GP_r12_checkforces.inp - OK ( 5.15 sec) H2_LAZY_checkforces.inp - OK ( 5.93 sec) H2_NN_r12_checkforces.inp - OK ( 7.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-pao-4 (101 of 249) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest-3-2 (115 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549434 OK ( 16.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sccs-2 (111 of 249) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-bs (116 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-kind ch2o_1.inp -22.56644338703045 OK ( 0.69 sec) ch2o_2.inp -22.56644338703043 OK ( 0.67 sec) ch2o_3.inp -59.93603129436782 OK ( 0.70 sec) ch2o_4.inp -59.93603129436795 OK ( 0.73 sec) ch2o_5.inp -22.56644338703043 OK ( 0.71 sec) ch2o_6.inp -59.93603129436767 OK ( 0.71 sec) ch2o_7.inp -22.56644338703043 OK ( 0.77 sec) ch2o_8.inp -22.56644338703043 OK ( 0.67 sec) ch2o_9.inp -22.56644338703043 OK ( 0.73 sec) H2_upf.inp -1.13501864848651 OK ( 9.81 sec) H2O_upf.inp -17.11482286207023 OK ( 15.38 sec) CH2O_upf.inp -22.74200363024681 OK ( 19.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-kind (102 of 249) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dft-filtermat (117 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.60 sec) h2o_LRraman_loc.inp 0.00915 OK ( 12.30 sec) h2o_LRraman_noort.inp 0.02330 OK ( 3.33 sec) H2O_md_polar.inp 0.63549 OK ( 26.22 sec) xTB_LRraman.inp 0.00624 OK ( 0.38 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.29 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 3.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-polar (103 of 249) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nmr-4 (118 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878434 OK ( 9.28 sec) CH3_GPW.inp -7.299545357465924 OK ( 18.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mp2-3 (110 of 249) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-7 (119 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gapw-1 CO.inp -110.24233125204924 OK ( 0.39 sec) CO_xastphh.inp -100.25171072119551 OK ( 0.75 sec) CO_xastphh_r.inp -90.51322995242398 OK ( 1.81 sec) CO_xastpfh.inp -79.09997117400277 OK ( 2.14 sec) CH3SH_xastpfh_overlap.inp -430.51912534155218 OK ( 19.70 sec) CH3SH_xastpfh_list.inp -430.51907934798345 OK ( 5.66 sec) c8_pmix_gapw_all.inp -302.63376739633446 OK ( 7.63 sec) c8_pmix_gapw_all_xashh.inp -297.77088288767158 OK ( 6.41 sec) c8_broy_gapw_all.inp -303.76231051465925 OK ( 1.76 sec) c8_broy_gapw_all_xashh.inp -296.95066303779055 OK ( 15.05 sec) CO_xastpfh_gsot.inp -79.09997113686586 OK ( 3.29 sec) CO_xastpflex.inp -104.77564814885848 OK ( 8.34 sec) CO_xastpflex_c0.3l0.7.inp -96.35063981806809 OK ( 1.30 sec) CO_xastpflex_c0.3.inp -96.24333752602713 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gapw-1 (99 of 249) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-pol (120 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725429342 OK ( 8.72 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265902 OK ( 10.30 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 21.66 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 23.68 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467315 OK ( 2.20 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 2.30 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 5.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ps-implicit-1-1 (100 of 249) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-6 (121 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.80 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.67 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.55 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 3.00 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.62 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.19 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.23 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 3.30 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.49 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 3.19 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.94 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.10 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 3.12 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.96 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 11.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nmr-1 (105 of 249) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ps-implicit-1-2 (122 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336587 OK ( 3.42 sec) almo-guess.inp -137.653042893416199 OK ( 7.65 sec) almo-scf.inp -137.652214083887657 OK ( 8.69 sec) almo-d.inp -85.963944793660360 OK ( 17.34 sec) almo-fullx.inp -137.653899517584364 OK ( 3.94 sec) almo-fullx-then-scf.inp -137.653043387705907 OK ( 6.00 sec) almo-then-wannier.inp -137.653091046048360 OK ( 3.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-almo-1 (107 of 249) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest-2-1 (123 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668823056 OK ( 6.88 sec) Al2O3.inp -202.455703790512644 OK ( 5.97 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 4.29 sec) Co_complex.inp -134.129933980841997 OK ( 2.25 sec) N3_rp_md.inp -270.165560049590454 OK ( 13.67 sec) N3_dp_md.inp -270.165693708851677 OK ( 12.52 sec) N3_rp_dp_md.inp -270.165612978410138 OK ( 12.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest-3-4 (109 of 249) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dft-vdw-corr-2 (124 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931219 OK ( 5.78 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832471 OK ( 7.20 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 1.23 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055908 OK ( 1.05 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 -4.41421605729675 OK ( 2.25 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 1.09 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835107 OK ( 6.30 sec) CH_GV09_1.0.inp -4.43307760723368 OK ( 10.95 sec) H2O_GV09_1.0.inp -13.36025091212357 OK ( 13.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hole-funct (113 of 249) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sparsity (125 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641268680 OK ( 7.94 sec) Si_bulk8-2.inp -31.297821641267348 OK ( 7.75 sec) Si_bulk8-3.inp -31.297821641230872 OK ( 7.51 sec) Si_bulk8-4.inp -31.297821641265845 OK ( 7.90 sec) Si_bulk8-5.inp -31.297821642051627 OK ( 7.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dft-filtermat (117 of 249) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-admm-2 (126 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 0.43 sec) N3-2.inp -29.65932125329538 OK ( 1.96 sec) N3-3.inp -29.49104040733670 OK ( 2.48 sec) N3-4.inp -29.21393266861804 OK ( 2.44 sec) N3-5.inp -29.50636857427737 OK ( 4.78 sec) N3-6.inp -29.47155900814576 OK ( 2.34 sec) N3-7.inp -29.34245996473665 OK ( 3.29 sec) N3-8.inp -27.49588880557856 OK ( 2.35 sec) N3-9.inp -29.51855223996351 OK ( 2.12 sec) N3-10.inp -29.76885496572255 OK ( 1.26 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 0.93 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 1.09 sec) H-1.inp -0.48747822927140 OK ( 0.45 sec) H-2.inp -0.48747588716604 OK ( 0.49 sec) H2O-1.inp -15.42239209734336 OK ( 0.39 sec) H2O.inp -17.16150637178226 OK ( 1.36 sec) H2O-dist-1.inp -34.28553811387586 OK ( 0.84 sec) H2O-dist-2.inp -34.28553811387586 OK ( 0.77 sec) H2O-dist-3.inp -34.28553811387586 OK ( 0.74 sec) H2O-dist-4.inp -34.28553811387584 OK ( 0.66 sec) H2O-dist-8.inp -33.47012389900130 OK ( 0.31 sec) H2_trip.inp -0.71619563505473 OK ( 0.72 sec) C-sic-1.inp -5.25260234791276 OK ( 1.68 sec) C-sic-2.inp -5.28420620593519 OK ( 1.03 sec) C_ot.inp -5.33746454516253 OK ( 0.47 sec) C_fermi.inp -5.34109284627943 OK ( 0.45 sec) Al_fermi.inp -8.17296838750618 OK ( 2.09 sec) H2O-plan-2.inp - OK ( 2.34 sec) H2O-plan-3.inp - OK ( 21.92 sec) H2O-broy.inp -15.92280592861539 OK ( 0.57 sec) H2O-dist-17.inp -33.47012389900129 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ot-2 (106 of 249) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-double-hybrid-2 (127 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.30 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 6.55 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 2.50 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 2.06 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.63 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345769 OK ( 4.15 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 2.59 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 6.19 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621757 OK ( 4.30 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.61 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.29 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 2.65 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.29 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.22 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.29 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.44 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 2.32 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.42 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.32 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.09 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.97 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.06 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.71 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.50 sec) argon_atprop.inp -0.211229963864E+00 OK ( 0.97 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.76 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 4.52 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-1-4 (108 of 249) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest (128 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.52 sec) H2O-32-dftb-ls-8.inp -65.156509052448357 OK ( 0.51 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.31 sec) H2_curvy-1.inp -27.808687287777051 OK ( 2.37 sec) H2_curvy-2.inp -27.808687287777040 OK ( 6.44 sec) H2_curvy-3.inp -27.808687287777047 OK ( 2.35 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.25 sec) H2O-ewindow-01.inp -17.178459065016828 OK ( 8.87 sec) H2O-dft-ecube.inp -51.496123150108957 OK ( 6.07 sec) H2O-dipole.inp 0.48621123 OK ( 4.29 sec) H2O-restart-write.inp -51.496123150108964 OK ( 4.07 sec) H2O-restart-read.inp -51.496123419141625 OK ( 2.00 sec) H2O-restart-read-curvy.inp -51.496124074418283 OK ( 2.80 sec) H2O-curvy-prop.inp -17.163926787927863 OK ( 4.91 sec) H2O-dftb-tc2-1.inp -65.156509348969848 OK ( 0.48 sec) H2O-dftb-tc2-2.inp -65.156509348964960 OK ( 0.50 sec) ch4_DIIS-TRS4.inp -7.995026750654157 OK ( 0.78 sec) cho_DIIS-TRS4.inp -22.137028020221514 OK ( 1.38 sec) C_TRS4.inp -5.308582080749463 OK ( 3.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dm-ls-scf-3 (112 of 249) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dm-ls-scf-1 (129 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396094 OK ( 3.27 sec) si8_broy_kry.inp -31.06534449823303 OK ( 5.00 sec) si8_broy_kry_r.inp -31.06537126804237 OK ( 10.26 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 3.81 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 4.57 sec) si8_broy_lsd.inp -31.14863007675818 OK ( 5.52 sec) md-01.inp -0.116386167908E+01 OK ( 6.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-7 (119 of 249) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-admm-dm (130 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833294010 OK ( 8.95 sec) cu2cl6_m3_std.inp -169.43148291947202 OK ( 8.65 sec) cu2cl6_m1_clp6cud9.inp -183.98920658853748 OK ( 8.66 sec) cu2cl6_m3_clp6cud9.inp -183.76051966161154 OK ( 8.51 sec) o2.inp -31.67129696553415 OK ( 11.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-bs (116 of 249) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-md-extrap (131 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 21.86 sec) JAC_us.inp -0.123302841454E+03 OK ( 23.67 sec) JAC_gen.inp -0.125331681881E+03 OK ( 22.00 sec) arginine.inp 0.109450724370E+00 OK ( 0.37 sec) arginine0.inp 0.115267385339E+00 OK ( 0.31 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.27 sec) water_reord.inp 0.183700943310E-02 OK ( 1.58 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.39 sec) liquid.inp -0.857747949868E+02 OK ( 1.91 sec) wat125.inp -0.201482786158E+01 OK ( 0.71 sec) wat125_Tanneal.inp 125.767 OK ( 0.63 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.68 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.09 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.14 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.10 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.43 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.60 sec) acn-2.inp - OK ( 0.88 sec) H2OFe-5_75-2.inp - OK ( 0.67 sec) I3.inp 0.130398739829E+02 OK ( 0.22 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-5 (104 of 249) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-double-hybrid-3 (132 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508810 OK ( 5.81 sec) H2O_DSD-BLYP.inp -76.311305833143166 OK ( 6.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-double-hybrid-2 (127 of 249) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ps-implicit-2-3 (133 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.84 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.79 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.53 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 7.39 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.77 sec) c2h2_list-1.inp 0.287950E+03 OK ( 3.68 sec) no_list-1.inp 0.105739E+04 OK ( 4.77 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 5.23 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 7.58 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.44 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.88 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.43 sec) o2-gapw-uks-restart-1.inp 0.754508E+03 OK ( 6.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nmr-4 (118 of 249) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-2-2 (134 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.04 sec) O2.inp -23.350344185743435 OK ( 2.39 sec) H2O-3.inp -23.374149178307931 OK ( 8.30 sec) N3-rp_colvar.inp -270.215634431173953 OK ( 11.43 sec) Periclase.inp -44.998481897024931 OK ( 3.22 sec) Periclase_2.inp -42.823082275746856 OK ( 6.52 sec) H2O-MNDO-KDSOd.inp -351.37908064005387 OK ( 2.93 sec) LM-KSDO.inp -5270.28169316244475 OK ( 5.96 sec) LM-KSDO-D.inp -5270.37710158078062 OK ( 8.32 sec) SiO2.inp -2190.75485675937261 OK ( 12.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest-3-2 (115 of 249) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-epr-1 (135 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273369 OK ( 0.06 sec) c2h4.inp -311.78373390456755 OK ( 0.07 sec) ch2o.inp -475.58698781898619 OK ( 0.10 sec) ch4.inp -180.05471494670979 OK ( 0.06 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315271994 OK ( 0.18 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.35 sec) h2op.inp -325.35457974557704 OK ( 0.10 sec) hcn.inp -346.49686119222827 OK ( 0.08 sec) hf.inp -499.98506659307856 OK ( 0.22 sec) nh4.inp -256.98965446201595 OK ( 0.13 sec) st.inp -2068.33296097919083 OK ( 1.01 sec) ch4-ot.inp -180.05385433112968 OK ( 0.28 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 5.46 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.39 sec) NO2-ROKS.inp -746.41195758854076 OK ( 0.35 sec) hf_z.inp -499.28113628477740 OK ( 0.27 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.17 sec) H2O-PDDG.inp -327.87747718063770 OK ( 0.08 sec) b2h6_pm6.inp -191.26932146375464 OK ( 0.25 sec) ch2o_pm6.inp -440.23051289700760 OK ( 0.27 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.21 sec) md.inp -233.396761017509334 OK ( 3.57 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.49 sec) hcl.inp -279.22122951626670 OK ( 3.67 sec) hcl_ot.inp -279.22471953349395 OK ( 12.03 sec) hcl_z.inp -279.21403016786411 OK ( 3.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest-2-1 (123 of 249) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-4 (136 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320622 OK ( 6.01 sec) CH3_B2PLYP_allelec.inp -39.834792818663495 OK ( 14.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-double-hybrid-3 (132 of 249) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-3 (137 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.41 sec) MC_QS_restart.inp -51.34909000 OK ( 2.80 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.38 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.51 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.78 sec) canonical.inp 0.55333815 OK ( 0.19 sec) canonical_bias.inp 0.38566238 OK ( 0.60 sec) virial.inp -.723498E+03 OK ( 0.78 sec) hmc.inp -2.49775342 OK ( 20.30 sec) MC_QS_cluster.inp -123.50714373337347 OK ( 48.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/MC/regtest (114 of 249) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hybrid-3 (138 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.12 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 20.34 sec) deca_cg.inp -0.710872118265616 OK ( 0.60 sec) deca_sc.inp -0.252779471272460 OK ( 0.74 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.05 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.09 sec) nacl_cg.inp -160.303854183949881 OK ( 3.49 sec) nacl_sc.inp -160.303854183861347 OK ( 5.85 sec) quartz_cg.inp 0.110910625643E+02 OK ( 16.56 sec) quartz_sc.inp 0.110910625668E+02 OK ( 17.06 sec) flibe.inp -0.117512040363E+01 OK ( 0.22 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.03 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-pol (120 of 249) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-excl-R (139 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.58 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.38 sec) JAC_distr.inp -0.123353543684E+03 OK ( 23.98 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.48 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.14 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.35 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.60 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.64 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.92 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.19 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.15 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.89 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.86 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.81 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.59 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.61 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.61 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.63 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.90 sec) cubane_15.inp 0.1143720633 OK ( 0.81 sec) cubane_0.inp 0.1143720633 OK ( 1.16 sec) cf_genpot_debug.inp - OK ( 0.33 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.67 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.67 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.76 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.15 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.15 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.11 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.54 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.59 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.53 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.53 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-6 (121 of 249) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-3 (140 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587663 OK ( 1.32 sec) Ar-ref-2.inp -42.09263109461517 OK ( 1.58 sec) Ar-ref-3.inp -42.11488990470021 OK ( 10.45 sec) Ar-ref-4.inp -42.28547136845752 OK ( 14.64 sec) Ar-ref-5.inp -42.11488990470021 OK ( 4.96 sec) Ar-ref-6.inp -42.28547136845754 OK ( 5.14 sec) Ar-ref-7.inp -42.28547136845756 OK ( 4.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sparsity (125 of 249) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-excl-G (141 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288446 OK ( 1.52 sec) extrap-2.inp -34.29743973262727 OK ( 1.85 sec) extrap-3.inp -34.29743973259222 OK ( 1.65 sec) extrap-4.inp -23.96820372058747 OK ( 2.08 sec) extrap-5.inp -34.29743973259223 OK ( 1.92 sec) extrap-6.inp -34.29743996643139 OK ( 1.73 sec) extrap-7.inp -24.76644638274713 OK ( 2.16 sec) extrap-8.inp -34.29743818524956 OK ( 1.65 sec) extrap-9.inp -34.29743969070998 OK ( 2.65 sec) extrap-10.inp -34.29743973259222 OK ( 1.85 sec) extrap-1-far.inp -34.03789137521019 OK ( 1.79 sec) extrap-2-far.inp -34.03789135561562 OK ( 1.61 sec) extrap-3-far.inp -34.03789135566728 OK ( 1.42 sec) extrap-4-far.inp -34.03789135568094 OK ( 1.74 sec) extrap-5-far.inp -34.03789135566727 OK ( 1.31 sec) extrap-6-far.inp -34.03789123925029 OK ( 1.48 sec) extrap-7-far.inp -34.03789133026787 OK ( 1.68 sec) extrap-8-far.inp -34.03789135566644 OK ( 1.37 sec) extrap-9-far.inp -34.03789156693584 OK ( 2.06 sec) extrap-10-far.inp -34.03789135566728 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-md-extrap (131 of 249) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/ATOM/regtest-2 (142 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797545 OK ( 9.47 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672461 OK ( 11.60 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209011 OK ( 14.16 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230254 OK ( 2.22 sec) Ar_neumann.inp -21.07453252008566 OK ( 29.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ps-implicit-1-2 (122 of 249) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-lrigpw (143 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041145 OK ( 1.59 sec) H2-big-2.inp -27.808422055528276 OK ( 1.59 sec) H2-big-3.inp -27.808586398678838 OK ( 1.45 sec) H2-big-4.inp -27.808505168773831 OK ( 1.70 sec) H2-big-5.inp -18.233645147453611 OK ( 0.74 sec) H2-big-6.inp -18.233645147453611 OK ( 0.59 sec) H2-big-7.inp -27.808422055041152 OK ( 3.01 sec) H2-big-8.inp -27.808422055041138 OK ( 3.04 sec) H2-big-9.inp -27.808395635731475 OK ( 1.67 sec) H2-big-10.inp -27.861568356918745 OK ( 6.21 sec) H2-big-11.inp -27.861590040863138 OK ( 11.74 sec) H2-big-12.inp -27.808422055041145 OK ( 1.40 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.46 sec) H2-big-nimages.inp -27.808422055041145 OK ( 1.43 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.32 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.17 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dm-ls-scf-1 (129 of 249) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-lrigpw-2 (144 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289279 OK ( 8.26 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372851 OK ( 9.28 sec) CH3-BP-CAUCHY.inp -7.36936246289277 OK ( 8.97 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 9.67 sec) CH4-BP-MO_DIAG.inp -8.07859057522354 OK ( 5.19 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522355 OK ( 5.13 sec) CH4-BP-NONE.inp -8.07630758920043 OK ( 4.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-admm-2 (126 of 249) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-admm-3 (145 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest H2O-MNDO.inp -351.41062851273369 OK ( 0.06 sec) c2h4.inp -311.78373390456755 OK ( 0.06 sec) ch2o.inp -475.58698781898772 OK ( 0.12 sec) ch4.inp -180.05471494670979 OK ( 0.09 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272006 OK ( 0.22 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.41 sec) h2op.inp -325.35457974557704 OK ( 0.13 sec) hcn.inp -346.49686119222827 OK ( 0.09 sec) hf.inp -499.98506659307884 OK ( 0.28 sec) nh4.inp -256.98965446201521 OK ( 0.21 sec) st.inp -2068.33296094446223 OK ( 0.99 sec) ch4-ot.inp -180.05385433112997 OK ( 0.48 sec) h2o_lsd-ot.inp -348.56201309940337 OK ( 6.22 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509739 OK ( 0.49 sec) NO2-ROKS.inp -746.41195754911985 OK ( 0.58 sec) c2h4_rm1.inp -306.76506723638971 OK ( 0.12 sec) h2op_2.inp -329.25843418611089 OK ( 1.17 sec) h2po4.inp -2630.34613336843086 OK ( 4.74 sec) geom.inp -5484.98115383716959 OK ( 6.46 sec) b2h6_pm6.inp -191.26932146375515 OK ( 0.27 sec) ch2o_pm6.inp -440.23051289700703 OK ( 0.25 sec) hcn_pm6.inp -314.52868313880748 OK ( 0.24 sec) H2O-MNDOD.inp -351.41062850631914 OK ( 0.33 sec) hcl.inp -277.98253318495534 OK ( 0.09 sec) brcl.inp -421.70439235613492 OK ( 0.10 sec) sih_x.inp -96.26092844300443 OK ( 0.08 sec) sih_y.inp -96.26092844300443 OK ( 0.07 sec) tio.inp -349.24954119989434 OK ( 0.10 sec) tio_noheader.inp -349.24954119989434 OK ( 0.18 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273369 OK ( 0.07 sec) h2o_gks.inp -312.50238362395936 OK ( 0.07 sec) h2o_gks_p.inp -312.50255232278516 OK ( 1.22 sec) h2o_gks_e.inp -312.28506268669372 OK ( 1.25 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.67 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.64 sec) ice-ewald-r_cut.inp -2502.01852258319286 OK ( 0.59 sec) dimer_atprop.inp -697.08211512092885 OK ( 1.16 sec) h2o_vib.inp 1922.908930 OK ( 4.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest (128 of 249) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gw-cubic (146 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524880 OK ( 9.86 sec) CH3-BP-NONE_DM.inp -7.36784986949239 OK ( 9.46 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 10.42 sec) CH4-BP-NONE_DM.inp -8.07630758920063 OK ( 5.07 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364430 OK ( 5.80 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824590 OK ( 4.37 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 7.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-admm-dm (130 of 249) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-double-hybrid-1 (147 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 5.11 sec) H2O-meta.inp -17.16168353864565 OK ( 5.61 sec) H2O-meta_res0.inp -17.16173774136353 OK ( 2.27 sec) H2O-meta_res1.inp -17.16200759021189 OK ( 1.31 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 3.08 sec) H2O-meta_res3.inp -17.16211383661781 OK ( 2.72 sec) H2O-tpss.inp -34.47564039699694 OK ( 1.93 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 1.71 sec) farming.inp - OK ( 5.36 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 4.69 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 3.00 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-2-2 (134 of 249) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mp2-4 (148 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.36 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.91 sec) nh3-meta-ref.inp - OK ( 0.47 sec) nh3-meta-ref2.inp - OK ( 0.15 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.84 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.78 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.06 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.89 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.77 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.80 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.28 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.10 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.28 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.23 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.24 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.27 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.12 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.23 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.21 sec) loop.inp -0.110975214201E+01 OK ( 0.54 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.19 sec) cyhex.inp 0.334467445119E-01 OK ( 0.20 sec) cycbut.inp 0.146699955633E+00 OK ( 0.22 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.10 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.08 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.12 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.12 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.02 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.20 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.42 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.22 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.21 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.21 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.86 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.85 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.24 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.16 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.80 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.87 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.85 sec) nh3-meta-walks_2r.inp 0.146633526492E-01 OK ( 0.68 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.18 sec) lewis.inp -25.423499443424973 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-4 (136 of 249) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sym-3 (149 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134795 OK ( 35.24 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041283 OK ( 17.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ps-implicit-2-3 (133 of 249) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-6-4 (150 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/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 ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.17 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.17 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.19 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.19 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.17 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.18 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-excl-R (139 of 249) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/LIBTEST (151 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.19 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.66 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.35 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.82 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.32 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.38 sec) al2o3.inp -0.281494799779E+03 OK ( 1.00 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.79 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.40 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.45 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.49 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.59 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.28 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.39 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.29 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.88 sec) NaCl.inp -0.754271873807E+02 OK ( 0.50 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.60 sec) water_2_TS.inp -0.0007023080 OK ( 3.49 sec) water_2_TS_CG.inp -0.0034700359 OK ( 8.75 sec) argon.inp -0.0001787063 OK ( 2.38 sec) 2d_pot.inp -0.3565450054 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.35 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.39 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.38 sec) agpt.inp -0.292077327941E+01 OK ( 0.89 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.17 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-3 (137 of 249) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-5-vib (152 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 10.13 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 11.02 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 9.37 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 7.67 sec) H2Om.inp -75.90112324269244 OK ( 8.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-epr-1 (135 of 249) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hfx-stress (153 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135154 OK ( 0.89 sec) C4H10-qmmm-gauss-1.inp -27.99615935895866 OK ( 0.44 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.72 sec) C4H10-qmmm-gauss-3.inp -16.28646466218864 OK ( 1.30 sec) C4H10-qmmm-gauss-4.inp -14.20640099629949 OK ( 1.36 sec) C4H10-qmmm-gauss-5.inp -14.20640099629948 OK ( 1.30 sec) C4H10-qmmm-gauss-6.inp -14.20640099629938 OK ( 1.24 sec) C4H10-qmmm-gauss-7.inp -14.93841856898788 OK ( 1.23 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.69 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.85 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.71 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.80 sec) sio2-qmmm-gauss-1.inp -487.25602647620690 OK ( 1.89 sec) sio2-qmmm-gauss-2.inp -487.31898447629737 OK ( 1.73 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 0.95 sec) constr.inp -28.2314151412 OK ( 3.36 sec) C4H10-qmmm-gauss-12.inp -14.20640099629964 OK ( 1.26 sec) constr_hb_mm.inp -30.72831524242600 OK ( 2.40 sec) constr_hb_qm.inp -30.55019251857209 OK ( 2.23 sec) water_3_dist.inp -0.171314409831E+02 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-3 (140 of 249) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-admm-1 (154 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.18 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 ( 0.17 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.14 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.17 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.19 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.16 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 ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.14 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.18 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.15 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.18 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.17 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 ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-excl-G (141 of 249) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sym-4 (155 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346220440880 OK ( 10.73 sec) H2O_B2PLYP.inp -76.294872753305569 OK ( 5.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-double-hybrid-1 (147 of 249) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sym-2 (156 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.36 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.61 sec) dftd3_t6.inp -84.2986351038 OK ( 4.82 sec) dftd3_t7.inp -84.2986244998 OK ( 4.80 sec) dftd3_t8.inp -0.00115782786021 OK ( 8.37 sec) dftd3_t9.inp -0.00115772641844 OK ( 3.25 sec) dftd3_t10.inp -0.00117296325816 OK ( 3.88 sec) dftd3_t11.inp -84.2986400085 OK ( 5.14 sec) dftd3_t12.inp -0.00117296325816 OK ( 3.07 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.81 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.77 sec) argon-vdW-DF1.inp -85.01056741077615 OK ( 1.41 sec) argon-vdW-DF2.inp -85.17259771466483 OK ( 1.40 sec) argon-vdW-DF-cx.inp -84.51209337687463 OK ( 1.36 sec) argon-vdW-DF1-C09.inp -84.47124087399079 OK ( 1.30 sec) argon-vdW-DF-optB88.inp -84.80655410403901 OK ( 2.60 sec) argon-vdW-DF-optPBE.inp -84.80939078848488 OK ( 2.81 sec) argon-vdW-DF2-b86r.inp -84.59933848151860 OK ( 1.41 sec) argon-vdW-DF-cx0p.inp -42.28866253952496 OK ( 25.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dft-vdw-corr-2 (124 of 249) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gapw-3 (157 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223410 OK ( 7.48 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401852 OK ( 3.36 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312665 OK ( 3.50 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702201 OK ( 8.72 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245487016 OK ( 2.71 sec) Li-hybrid-MCY3.inp -7.46323602712944 OK ( 12.48 sec) Ne-hybrid-MCY3.inp -128.86159937469705 OK ( 4.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hybrid-3 (138 of 249) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sym-5 (158 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.34 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 ( 0.04 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.10 sec) F_2.inp -24.171954774816 OK ( 0.09 sec) F_3.inp -24.171954774816 OK ( 0.10 sec) F_4.inp -23.517790822115 OK ( 0.08 sec) F_5.inp -23.437623684262 OK ( 0.07 sec) U.inp -25598.253318868763 OK ( 6.50 sec) Ru.inp -15.9518066199 OK ( 2.68 sec) Ru_basis.inp -15.951806619855 OK ( 0.05 sec) Ru_conf.inp -15.9897774741 OK ( 3.77 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.06 sec) atom_3.inp -0.462506882641 OK ( 0.07 sec) atom_4.inp -0.146531730136 OK ( 0.06 sec) atom_5.inp -0.462506882641 OK ( 0.07 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.04 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.04 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 ( 0.02 sec) slater_2.inp -24.243036046113 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 3762956.0620535472 OK ( 0.17 sec) slater_7.inp -2.8616551247 OK ( 0.87 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615443522 OK ( 0.28 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751047 OK ( 3.29 sec) C.inp -37.799871796427 OK ( 0.25 sec) C_ADMM.inp -37.758721798836 OK ( 0.24 sec) C_tpss.inp -37.801438870459 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/ATOM/regtest-2 (142 of 249) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ri-laplace-mp2 (159 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.05 sec) c_27_CdSb.inp - OK ( 0.06 sec) c_27_Cementite.inp - OK ( 0.12 sec) c_27_CNCl.inp - OK ( 0.07 sec) c_27_Co2Si.inp - OK ( 0.12 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.07 sec) c_27_CuSbS2.inp - OK ( 0.09 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.07 sec) c_27_FeB.inp - OK ( 0.08 sec) c_27_FeS2.inp - OK ( 0.07 sec) c_27_Ga3Pt5.inp - OK ( 0.08 sec) c_27_GeS.inp - OK ( 0.06 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 ( 0.08 sec) c_27_MgB2C2.inp - OK ( 0.20 sec) c_27_MgB4.inp - OK ( 0.16 sec) c_27_MnP.inp - OK ( 0.07 sec) c_27_MoPt2.inp - OK ( 0.04 sec) c_27_PbCl2.inp - OK ( 0.07 sec) c_27_PtSn4.inp - OK ( 0.09 sec) c_27_ReSi2.inp - OK ( 0.06 sec) c_27_Sb2O3.inp - OK ( 0.11 sec) c_27_Sb2S3.inp - OK ( 0.10 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.06 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.15 sec) c_27_TiS2.inp - OK ( 0.06 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.04 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.12 sec) c_28_CoU.inp - OK ( 0.07 sec) c_28_CuPt.inp - OK ( 0.05 sec) c_28_Ga4Ni.inp - OK ( 0.10 sec) c_28_NH3.inp - OK ( 0.12 sec) c_28_NiSSb.inp - OK ( 0.09 sec) c_29_Al12W.inp - OK ( 0.18 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.32 sec) c_29_SC16.inp - OK ( 0.08 sec) c_29_skutterudite.inp - OK ( 0.12 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 ( 0.26 sec) c_31_AsCu3S4.inp - OK ( 0.08 sec) c_31_C3Pu2.inp - OK ( 0.10 sec) c_31_cl16.inp - OK ( 0.07 sec) c_31_Cu5Zn8.inp - OK ( 0.17 sec) c_31_Fe4C.inp - OK ( 0.06 sec) c_31_MgAgAs.inp - OK ( 0.11 sec) c_31_MgSnCu4.inp - OK ( 0.17 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-2020-04-08_20-37-05/tests/QS/regtest-sym-3 (149 of 249) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sym-1 (160 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463584 OK ( 12.92 sec) H2O_ADMM_MP2.inp -17.098151921446025 OK ( 14.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mp2-4 (148 of 249) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-rpa-cubic-scaling (161 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198121 OK ( 5.86 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522354 OK ( 5.06 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 5.60 sec) CH4-BP-CAUCHY.inp -8.07859057522355 OK ( 5.12 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 5.21 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 6.50 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003353087 OK ( 6.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-admm-3 (145 of 249) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-4-3 (162 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664188 OK ( 1.70 sec) c8_broy.inp -43.77621008751507 OK ( 1.71 sec) c8_broy_gop.inp -44.22132785406087 OK ( 3.20 sec) c8_broy_gapw.inp -41.31719460954842 OK ( 3.15 sec) c8_broy_gapw_gop.inp -41.82739236901926 OK ( 6.65 sec) Ne_nlcc_md.inp -70.15254024270206 OK ( 5.83 sec) c8_broy_elpa.inp -43.77621008751370 OK ( 1.51 sec) Ne_GAPW_nlcc_md.inp -70.17028025545552 OK ( 4.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-6-4 (150 of 249) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-1-2 (163 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.07 sec) c_8_Fe2P.inp - OK ( 0.08 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.06 sec) c_9_LiNbO3.inp - OK ( 0.07 sec) c_9_moissanite.inp - OK ( 0.05 sec) c_9_NiS.inp - OK ( 0.07 sec) c_s24_CrCl3.inp - OK ( 0.12 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 ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.01 sec) G_C6.inp - OK ( 0.03 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.03 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.03 sec) G_C8.inp - OK ( 0.03 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.03 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.01 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.01 sec) G_D3.inp - OK ( 0.01 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.01 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 ( 0.01 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.07 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.04 sec) G_O.inp - OK ( 0.03 sec) G_S4.inp - OK ( 0.01 sec) G_S6.inp - OK ( 0.03 sec) G_S8.inp - OK ( 0.04 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.03 sec) G_T.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sym-5 (158 of 249) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-1-3 (164 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.12 sec) c_17_sCrFe.inp - OK ( 0.28 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.07 sec) c_17_SiU3.inp - OK ( 0.07 sec) c_17_TCC.inp - OK ( 0.09 sec) c_17_ThH2.inp - OK ( 0.05 sec) c_17_V4Zn5.inp - OK ( 0.07 sec) c_17_zircon.inp - OK ( 0.11 sec) c_1_AsKSe2.inp - OK ( 0.09 sec) c_1_FeS2.inp - OK ( 0.10 sec) c_21_bainite.inp - OK ( 0.07 sec) c_21_bquartz.inp - OK ( 0.07 sec) c_21_CrSi2.inp - OK ( 0.06 sec) c_21_Mg2Ni.inp - OK ( 0.09 sec) c_22_Al5C3N.inp - OK ( 0.12 sec) c_22_bgraphite.inp - OK ( 0.06 sec) c_22_BN.inp - OK ( 0.05 sec) c_22_moissanite4.inp - OK ( 0.07 sec) c_22_moissanite6.inp - OK ( 0.10 sec) c_22_wurzite.inp - OK ( 0.05 sec) c_23_calcite.inp - OK ( 0.12 sec) c_23_Fe2P.inp - OK ( 0.11 sec) c_23_KAgCN2.inp - OK ( 0.15 sec) c_24_aLa.inp - OK ( 0.05 sec) c_24_AlB4Mg.inp - OK ( 0.09 sec) c_24_AlCCr2.inp - OK ( 0.10 sec) c_24_AlN3Ti4.inp - OK ( 0.14 sec) c_24_AsTi.inp - OK ( 0.07 sec) c_24_BNk.inp - OK ( 0.07 sec) c_24_CaCu5.inp - OK ( 0.06 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.11 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.07 sec) c_24_Cu2Te.inp - OK ( 0.06 sec) c_24_CuS.inp - OK ( 0.08 sec) c_24_graphite.inp - OK ( 0.06 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.06 sec) c_24_InNi2.inp - OK ( 0.06 sec) c_24_lavesC14.inp - OK ( 0.07 sec) c_24_lavesC36.inp - OK ( 0.13 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.08 sec) c_24_londsalite.inp - OK ( 0.06 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.07 sec) c_24_NiAs.inp - OK ( 0.06 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.09 sec) c_24_W2B5.inp - OK ( 0.14 sec) c_25_AgAuSe.inp - OK ( 0.08 sec) c_25_AlPS4.inp - OK ( 0.09 sec) c_25_BaS3.inp - OK ( 0.10 sec) c_27_aIrV.inp - OK ( 0.06 sec) c_27_aNp.inp - OK ( 0.07 sec) c_27_aS.inp - OK ( 0.14 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.04 sec) c_27_C3Cr7.inp - OK ( 0.31 sec) c_27_CaCl2.inp - OK ( 0.05 sec) c_27_CaTiO3.inp - OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sym-2 (156 of 249) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-rtp-2 (165 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.15 sec) wat_freq_norot.inp 1736.710173 OK ( 0.15 sec) wat_freq_freeze.inp -37.593284 OK ( 0.13 sec) wat_mode_sel.inp - OK ( 0.09 sec) wat_mode_sel_range.inp - OK ( 0.12 sec) wat_md_vib_init.inp 165.644 OK ( 0.09 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.47 sec) N3dye_geoopt.inp 0.5616272352 OK ( 17.52 sec) N3dye_vib_bfgs.inp 1503.834560 OK ( 3.95 sec) N3dye_vib_bfgs2.inp 1721.151813 OK ( 1.38 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.61 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.44 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.33 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.47 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-5-vib (152 of 249) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-6-3 (166 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.31 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.16 sec) c_32_bcc.inp - OK ( 0.07 sec) c_32_bcristobalite.inp - OK ( 0.17 sec) c_32_Ca33Ge.inp - OK ( 0.18 sec) c_32_Ca7Ge.inp - OK ( 0.32 sec) c_32_causterite.inp - OK ( 0.22 sec) c_32_cferrite.inp - OK ( 0.81 sec) c_32_Cr23C6.inp - OK ( 0.58 sec) c_32_Cr3Si.inp - OK ( 0.08 sec) c_32_CsCl.inp - OK ( 0.06 sec) c_32_Cu2Mg.inp - OK ( 0.21 sec) c_32_Cu3Au.inp - OK ( 0.07 sec) c_32_diamond.inp - OK ( 0.13 sec) c_32_F3W3C.inp - OK ( 0.40 sec) c_32_fcc.inp - OK ( 0.13 sec) c_32_ferrite.inp - OK ( 0.18 sec) c_32_fluorite.inp - OK ( 0.22 sec) c_32_Ga4Ni3.inp - OK ( 0.44 sec) c_32_hausterite.inp - OK ( 0.23 sec) c_32_Heusler.inp - OK ( 0.41 sec) c_32_hferrite16.inp - OK ( 0.17 sec) c_32_hferrite54.inp - OK ( 0.29 sec) c_32_La2O3.inp - OK ( 0.11 sec) c_32_NaCl.inp - OK ( 0.25 sec) c_32_NbO.inp - OK ( 0.07 sec) c_32_NiTi2.inp - OK ( 0.26 sec) c_32_Pt3O4.inp - OK ( 0.10 sec) c_32_Sb2Tl7.inp - OK ( 0.16 sec) c_32_Si34.inp - OK ( 0.25 sec) c_32_Si46.inp - OK ( 0.24 sec) c_32_spinel.inp - OK ( 0.27 sec) c_32_UB12.inp - OK ( 0.27 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.06 sec) c_5_AgAuTe4.inp - OK ( 0.07 sec) c_5_AlCl3.inp - OK ( 0.06 sec) c_5_AsCu3S4.inp - OK ( 0.09 sec) c_5_aSe.inp - OK ( 0.21 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.17 sec) c_5_Au5Mn2.inp - OK ( 0.08 sec) c_5_AuTe2.inp - OK ( 0.11 sec) c_5_B2Pd5.inp - OK ( 0.14 sec) c_5_bSe.inp - OK ( 0.10 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 ( 0.16 sec) c_5_GeS2.inp - OK ( 0.08 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.07 sec) c_5_NiTi.inp - OK ( 0.05 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.50 sec) c_5_PdSn2.inp - OK ( 0.06 sec) c_5_Pu.inp - OK ( 0.06 sec) c_5_ZrO2.inp - OK ( 0.08 sec) c_7_AgZn.inp - OK ( 0.07 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.12 sec) c_7_FeTiO3.inp - OK ( 0.10 sec) c_7_PdAl.inp - OK ( 0.18 sec) c_8_AlF3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sym-4 (155 of 249) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-15 (167 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 14.13 sec) ch3.inp 2.83902802E+01 OK ( 6.51 sec) ch4-admm.inp -7.10694635E+00 OK ( 12.15 sec) h2o.inp 1.26297506E+01 OK ( 4.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hfx-stress (153 of 249) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hybrid-2 (168 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gapw-3 CO.inp -113.27555193628889 OK ( 3.46 sec) CO_xastpxhh.inp -103.60211898341134 OK ( 9.93 sec) CO_xastpval.inp -113.27555193676130 OK ( 0.76 sec) CO_xastpxhh_loclist.inp -89.94440214380283 OK ( 1.57 sec) CO_xes_core1homo0.inp -112.77416154443753 OK ( 4.83 sec) CO_xes_core0.5.inp -103.51266887220305 OK ( 8.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gapw-3 (157 of 249) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dm-ls-scf-2 (169 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.09 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.04 sec) c_10_bB.inp - OK ( 1.13 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.07 sec) c_10_caswellsiverite.inp - OK ( 0.07 sec) c_10_Fe7W6.inp - OK ( 0.10 sec) c_10_H3Ho.inp - OK ( 0.19 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.09 sec) c_10_Mo2B5.inp - OK ( 0.10 sec) c_10_omega.inp - OK ( 0.06 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.07 sec) c_12_BPO4.inp - OK ( 0.07 sec) c_13_MoNi4.inp - OK ( 0.05 sec) c_13_PdS.inp - OK ( 0.10 sec) c_13_Te4Ti5.inp - OK ( 0.06 sec) c_14_cristaobalite.inp - OK ( 0.12 sec) c_14_keatite.inp - OK ( 0.22 sec) c_14_ST12.inp - OK ( 0.07 sec) c_15_BaS3.inp - OK ( 0.05 sec) c_15_chalcopyrite.inp - OK ( 0.07 sec) c_15_PZT.inp - OK ( 0.05 sec) c_15_stannite.inp - OK ( 0.07 sec) c_17_Al2Cu.inp - OK ( 0.05 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.08 sec) c_17_Al4Ba.inp - OK ( 0.05 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.05 sec) c_17_AsCuSiZr.inp - OK ( 0.10 sec) c_17_AuCu.inp - OK ( 0.05 sec) c_17_B50.inp - OK ( 0.60 sec) c_17_bBeO.inp - OK ( 0.07 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.10 sec) c_17_Cu2Sb.inp - OK ( 0.06 sec) c_17_CuTi3.inp - OK ( 0.06 sec) c_17_Ga2Hf.inp - OK ( 0.07 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.07 sec) c_17_In2S3.inp - OK ( 0.16 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.08 sec) c_17_Mn12Th.inp - OK ( 0.11 sec) c_17_Mn3O4.inp - OK ( 0.10 sec) c_17_MoB.inp - OK ( 0.07 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.04 sec) c_17_NbNi8.inp - OK ( 0.09 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-2020-04-08_20-37-05/tests/QS/regtest-sym-1 (160 of 249) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-4-2 (170 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483387 OK ( 9.54 sec) RI_laplace_MP2_CH3.inp -7.261764758834912 OK ( 11.28 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493409 OK ( 11.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ri-laplace-mp2 (159 of 249) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/DFTB/regtest-nonscc (171 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731284046 OK ( 11.38 sec) H2_tz2p_lri_diag.inp -1.05776908391594 OK ( 3.71 sec) H2_tz2p_lri_ot.inp -1.10263848157976 OK ( 3.40 sec) O2_opt_lribas.inp 0.0001055025 OK ( 4.51 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 4.26 sec) O2_debug_ints.inp - OK ( 4.01 sec) H2O_lri_stress.inp -17.14960221353720 OK ( 2.77 sec) H2O_lri_inv_autoselect.inp -17.14529622380566 OK ( 1.42 sec) H2O_lri_shg.inp -10.25090613732853 OK ( 2.04 sec) H2O_lri_molopt.inp -17.16068991342207 OK ( 13.59 sec) H2O_lri_ppl.inp 0.00096169 OK ( 12.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-lrigpw (143 of 249) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-2 (172 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/LIBTEST test_01.inp - OK ( 6.64 sec) test_02.inp - OK ( 1.85 sec) test_pw.inp - OK ( 0.14 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 13.57 sec) test_pw_05.inp - OK ( 0.02 sec) test_cp_fm_gemm_01.inp - OK ( 0.13 sec) test_cp_fm_gemm_02.inp - OK ( 0.17 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.07 sec) dbcsr_multistack.inp - OK ( 0.33 sec) dbcsr_types.inp - OK ( 0.26 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.47 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.41 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.36 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.38 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.39 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.26 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.27 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.24 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.25 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.30 sec) dbcsr_io_1.inp - OK ( 0.12 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 5.15 sec) test_eri_mme_accuracy.inp - OK ( 1.48 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.56 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.52 sec) test_eri_mme_performance.inp - OK ( 3.95 sec) test_minimax.inp - OK ( 0.79 sec) test_shg_integrals_01.inp - OK ( 2.16 sec) test_shg_integrals_02.inp - OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/LIBTEST (151 of 249) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest-4 (173 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615058 OK ( 1.99 sec) HeH-cdft-newton-fd1.inp -2.432124886380278 OK ( 6.72 sec) HeH-cdft-md-newton-1-1.inp -2.438122049585328 OK ( 3.83 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661478159 OK ( 4.95 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661476953 OK ( 5.09 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301757 OK ( 5.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-4-3 (162 of 249) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nmr-5 (174 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148540048 OK ( 4.34 sec) si8_lsd_broy_wc_list.inp 992.1692766998 OK ( 4.16 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503472 OK ( 4.27 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 3.90 sec) c8_kerker.inp -44.11857062837847 OK ( 0.90 sec) c8_pmix.inp -43.56688833744321 OK ( 0.85 sec) c8_pmix_gapw.inp -41.11266625407767 OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-6-3 (166 of 249) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-shell-pol (175 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.18 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.82 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.26 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.16 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 1.10 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.24 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.70 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.18 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.62 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.65 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 2.31 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 2.14 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 2.34 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 1.18 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467443 OK ( 3.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-rtp-2 (165 of 249) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-stress (176 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.54 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.53 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.44 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.35 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.30 sec) ethene.inp 0.300193181240E-02 OK ( 0.31 sec) butane.inp 0.465913117368E-01 OK ( 1.09 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.41 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.34 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.49 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.34 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.36 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.42 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.29 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.33 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.18 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.34 sec) h2po4.inp -0.793833783008E+01 OK ( 0.93 sec) multi_psf.inp -0.379512460146E+01 OK ( 2.14 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.48 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.70 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.15 sec) water_intern.inp 0.326709021725E-02 OK ( 0.08 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.27 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.16 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-2020-04-08_20-37-05/tests/Fist/regtest-1-2 (163 of 249) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hirshfeld (177 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600298669665 OK ( 12.57 sec) 2H2O_dpa_2.inp -34.38595435645702 OK ( 12.42 sec) 2H2O_dpa_3.inp -34.38555800438552 OK ( 13.50 sec) 2H2O_dpa_4.inp -34.32111660081684 OK ( 10.61 sec) 2H2O_dpa_5.inp -34.38555803132274 OK ( 18.34 sec) 2H2O_dpa_6.inp -34.32111679377159 OK ( 16.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-lrigpw-2 (144 of 249) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-image (178 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 0.45 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.88 sec) ace_ala_nme_pm6_02.inp -67.527159993648411 OK ( 1.98 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.67 sec) ace_ala_nme_pm6_04.inp -67.527160019355279 OK ( 1.17 sec) ace_ala_nme_pm6_05.inp -67.527160019355279 OK ( 0.91 sec) ace_ala_nme_pm6_06.inp -67.527160019355279 OK ( 1.07 sec) ace_ala_nme_pm6_07.inp -67.527158500752648 OK ( 2.10 sec) ace_ala_nme_pm6_08.inp -67.527157930323028 OK ( 2.17 sec) ace_ala_nme_pm6_09.inp -67.527158332838553 OK ( 2.00 sec) ace_ala_nme_pm6_10.inp -67.527164560790197 OK ( 1.19 sec) ace_ala_nme_pm6_11.inp -67.527164857033085 OK ( 1.12 sec) ace_ala_nme_pm6_12.inp -67.527164857033085 OK ( 1.09 sec) H2O-32-dftb-trs4.inp -32.574186126112373 OK ( 0.24 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.48 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dm-ls-scf-2 (169 of 249) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/NEB/regtest-4 (179 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289279 OK ( 7.41 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289278 OK ( 7.92 sec) CH3-BP-NONE.inp -7.36784986949239 OK ( 7.99 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 8.95 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636704030 OK ( 7.65 sec) CH3-BP-NO_CORR_GAPW.inp -38.83876742762756 OK ( 10.31 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 8.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-admm-1 (154 of 249) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-meta (180 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.35 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.60 sec) H+.inp 0.016349647995117 OK ( 0.57 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.21 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.09 sec) multipole_charge.inp -15.287642442896619 OK ( 0.07 sec) multipole_charge_check.inp -15.287641646632460 OK ( 0.04 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.06 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.25 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.93 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.38 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 3.63 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.96 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 1.01 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 6.09 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105243 OK ( 4.14 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.32 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 2.13 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-1-3 (164 of 249) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mp2-2 (181 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615058 OK ( 1.85 sec) HeH-cdft-newton-fd1backward.inp -2.80098785325664 OK ( 1.74 sec) HeH-cdft-newton-fd2.inp -2.71319886020477 OK ( 2.40 sec) HeH-cdft-newton-fd1central.inp -2.76357347320274 OK ( 2.21 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852560516002 OK ( 6.26 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516492 OK ( 1.34 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811929331 OK ( 8.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-4-2 (170 of 249) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ot-refine-2 (182 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.10 sec) ch2o-2.inp -5.82159061359820 OK ( 0.14 sec) ch2o-3.inp -5.81373413468792 OK ( 0.17 sec) ch2o-r.inp -5.81373413468792 OK ( 0.18 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.04 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969308 OK ( 0.10 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.75 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.81 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.41 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.95 sec) MoS.inp -2.99616182900092 OK ( 0.45 sec) n2.inp -4.86560729572791 OK ( 0.73 sec) s2.inp -4.83731808711857 OK ( 0.16 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.10 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.41 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.80 sec) co2_1.inp -8.55586246566686 OK ( 0.05 sec) co2_2.inp -8.55586246566685 OK ( 0.05 sec) co2_3.inp -8.55586246566685 OK ( 0.05 sec) si_kp1.inp -10.06358203475393 OK ( 0.95 sec) si_kp2.inp - OK ( 9.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/DFTB/regtest-nonscc (171 of 249) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-2-1 (183 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581143 OK ( 3.40 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728347 OK ( 4.89 sec) CH3-hybrid-handh-lsd.inp -39.50416074421415 OK ( 3.87 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535609 OK ( 4.06 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303260 OK ( 4.22 sec) NE-hybrid-HSE03-lda.inp -128.91384797313992 OK ( 4.57 sec) NE-hybrid-HSE06-lda.inp -128.80112152310463 OK ( 3.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hybrid-2 (168 of 249) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dft-vdw-corr-1 (184 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429156067 OK ( 10.14 sec) input_shell.inp -178.836492432719268 OK ( 10.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-shell-pol (175 of 249) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/DFTB/regtest (185 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest-4 4ring1.inp -596.99320459719593 OK ( 2.44 sec) 4ring2.inp -596.99253749612126 OK ( 2.46 sec) 5ring1.inp -747.21035426295066 OK ( 2.47 sec) 5ring2.inp -747.21035426292724 OK ( 2.49 sec) 5ring3.inp -747.20965558443243 OK ( 1.84 sec) 6ring1.inp -896.90110401255356 OK ( 2.28 sec) 6ring2.inp -896.90118006227021 OK ( 2.17 sec) 6ring3.inp -896.90058084917996 OK ( 2.46 sec) 6ring4.inp -896.90057395766712 OK ( 2.32 sec) 6ring5.inp -896.90289247651083 OK ( 2.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest-4 (173 of 249) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/xTB/regtest (186 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.37 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.40 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.43 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.39 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.40 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.40 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.40 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.37 sec) fixed_points.inp 17.200199874623511 OK ( 0.02 sec) mtd_test0.inp -0.752844452903E-02 OK ( 7.12 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 7.18 sec) mtd_test0_cuthill.inp -0.876148635051E-02 OK ( 7.14 sec) mtd_test0_hillslow.inp -0.975271933341E-02 OK ( 7.86 sec) mtd_test0_cuthillslow.inp -0.980794744890E-02 OK ( 8.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-15 (167 of 249) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-9 (187 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.35 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.49 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.50 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.12 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.11 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.12 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.09 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.15 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.39 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.15 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.42 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.17 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.13 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.34 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.61 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.69 sec) sod.inp 0.119421504330E+02 OK ( 0.25 sec) sod2.inp 0.119421504330E+02 OK ( 0.23 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.22 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.25 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.44 sec) H2O-ST_debug.inp 0.0000019831 OK ( 4.49 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.43 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.35 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 5.24 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 5.07 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-2 (172 of 249) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-gapw (188 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.68 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.73 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.78 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 7.02 sec) o2-gapw-uks-3.inp 0.106841E+04 OK ( 7.66 sec) o2-gapw-uks-4.inp 0.766170E+03 OK ( 4.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nmr-5 (174 of 249) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-4-1 (189 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576939 OK ( 0.57 sec) htest_2.inp -17.14603641576939 OK ( 0.43 sec) htest_3.inp -17.14603641576939 OK ( 0.65 sec) htest_4.inp -17.14603641576940 OK ( 0.49 sec) htest_5.inp -17.14603641576939 OK ( 0.51 sec) htest_6.inp -17.14603641576940 OK ( 0.63 sec) htest_7.inp -17.13771713040775 OK ( 0.56 sec) htest_8.inp -17.13771713040776 OK ( 0.73 sec) htest_9.inp -17.13771713040775 OK ( 0.62 sec) hlsd_1.inp -16.81101156919301 OK ( 0.84 sec) hlsd_2.inp -16.81101156919299 OK ( 1.22 sec) hlsd_3.inp -16.81101156919300 OK ( 1.07 sec) hlsd_4.inp -16.81101156919301 OK ( 1.23 sec) hlsd_5.inp -16.81101156919300 OK ( 1.24 sec) hlsd_6.inp -16.80070757657567 OK ( 1.03 sec) hlsd_7.inp -16.80070757657565 OK ( 1.08 sec) hlsd_8.inp -16.80070757657565 OK ( 1.43 sec) hlsd_9.inp -16.80070757657568 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hirshfeld (177 of 249) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-4 (190 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 6.94 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 6.58 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 6.90 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 7.85 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 11.40 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005368376 OK ( 8.02 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644224049 OK ( 7.19 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 11.42 sec) G0W0_OH_PBE.inp 11.80 OK ( 13.60 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.13 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 13.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gw-cubic (146 of 249) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-1-1 (191 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 2.63 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 4.49 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 3.72 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 8.59 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-stress (176 of 249) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-chi-1 (192 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666935 OK ( 0.32 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.34 sec) h2o_ot_lwdn_1.inp -17.09607220195587 OK ( 0.32 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.44 sec) o2_ot_chol_1.inp -31.70785812512162 OK ( 0.55 sec) o2_ot_chol_diis_1.inp -31.82229826057909 OK ( 0.57 sec) o2_ot_lwdn_1.inp -31.70373819277021 OK ( 0.75 sec) o2_ot_lwdn_diis_1.inp -31.81621403028391 OK ( 0.52 sec) h2o_ot_precond_2.inp -15.99989407894977 OK ( 0.19 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.17 sec) h2o_ot_precond_5.inp -15.99918948158305 OK ( 0.18 sec) h2o_ot_precond_6.inp -15.99918948158304 OK ( 0.16 sec) h2o_ot_precond_7.inp -15.97103079410610 OK ( 0.20 sec) h2o_ot_precond_8.inp -15.97103079410609 OK ( 0.19 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.17 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.18 sec) no_ot_precond_2.inp -24.42342773825243 OK ( 0.23 sec) no_ot_precond_3.inp -24.42342773825241 OK ( 0.39 sec) no_ot_precond_5.inp -24.52785846603322 OK ( 0.25 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.28 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.35 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.39 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 0.28 sec) no_ot_precond_11.inp -24.51330398784121 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ot-refine-2 (182 of 249) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-14 (193 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 6.19 sec) H2-vib_tc.inp -5.75148845 OK ( 5.56 sec) H2O-2.inp -17.14619644954590 OK ( 1.12 sec) H2O-3.inp -17.14553123459408 OK ( 1.12 sec) H2O-4.inp -17.14677584574921 OK ( 1.20 sec) ZrO.inp -62.20520122489680 OK ( 0.69 sec) Ar-12.inp -21.04251999575907 OK ( 1.13 sec) Ar-13.inp -21.12624107439709 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-2-1 (183 of 249) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-10 (194 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.15 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.10 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.23 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.11 sec) epc_1.inp -4.07357205844602 OK ( 0.15 sec) epc_2.inp -4.07355023693330 OK ( 0.09 sec) epc_3.inp -4.10500910796087 OK ( 0.17 sec) epc_4.inp -4.07358020377115 OK ( 0.19 sec) fdeb_1.inp - OK ( 1.20 sec) fdeb_2.inp - OK ( 1.08 sec) fdeb_3.inp - OK ( 1.39 sec) fdeb_4.inp - OK ( 1.53 sec) fdeb_5.inp - OK ( 1.30 sec) fdeb_6.inp - OK ( 1.45 sec) fdeb_7.inp - OK ( 2.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/DFTB/regtest (185 of 249) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ot-refine (195 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 24.21 sec) acid_water_meta.inp -79.84585655592815 OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-meta (180 of 249) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-1 (196 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976102 OK ( 5.52 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 6.47 sec) Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 5.61 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 9.80 sec) Cu-H2-qmmm-image-4.inp -1.11520145054303 OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-image (178 of 249) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/SE/regtest_2 (197 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260893 OK ( 3.87 sec) 2gly_IT-NEB-CV.inp -1.78745287518268 OK ( 5.99 sec) 2gly_IT-NEB-CV-res.inp -1.79824935462817 OK ( 1.88 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295140928 OK ( 9.76 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84571898591429 OK ( 8.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/NEB/regtest-4 (179 of 249) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mp2-1 (198 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482432 OK ( 14.88 sec) H2O-02.inp -17.157097357547681 OK ( 15.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mp2-2 (181 of 249) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gapw-2 (199 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.28 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.27 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.26 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.23 sec) epc_1.inp -5.77019903377017 OK ( 0.25 sec) epc_2.inp -5.77017237051011 OK ( 0.26 sec) epc_3.inp -5.77019903377017 OK ( 0.27 sec) epc_4.inp -5.77021119370205 OK ( 0.31 sec) fdeb_1.inp - OK ( 1.51 sec) fdeb_2.inp - OK ( 1.49 sec) fdeb_3.inp - OK ( 1.23 sec) fdeb_4.inp - OK ( 1.62 sec) fdeb_5.inp - OK ( 1.41 sec) fdeb_6.inp - OK ( 1.79 sec) fdeb_7.inp - OK ( 2.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/xTB/regtest (186 of 249) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-2-erf (200 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052094062 OK ( 3.32 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.32 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.07 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.09 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.08 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.42 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.20 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.44 sec) dftd3src1.inp -0.02610167828267 OK ( 6.79 sec) dftd3src2.inp -0.01190472609911 OK ( 12.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dft-vdw-corr-1 (184 of 249) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-md-lgvregion (201 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 2.63 sec) crys_per_qmmm_anal.inp -0.03306937241370 OK ( 2.92 sec) crys_per_qmmm_spln.inp -0.03306936676703 OK ( 2.88 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.68 sec) acn-qmmm-re.inp -14.78512402428174 OK ( 0.84 sec) acn-conn-1.inp -291.98859624039090 OK ( 2.94 sec) wat_nacl.inp -16.691503876219251 OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-4 (190 of 249) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-2-swave (202 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.24 sec) pot_input.inp 0.427871243040E-01 OK ( 0.08 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.12 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.08 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.09 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.09 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.12 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.10 sec) gmax.inp -0.108299222629E+01 OK ( 0.11 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.20 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.43 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.32 sec) argon.inp -0.211229963864E+00 OK ( 0.94 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.11 sec) water_1.inp 0.374760458659E-02 OK ( 1.24 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.16 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.17 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.15 sec) water_2.inp 0.268336530288E-02 OK ( 1.19 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-1-1 (191 of 249) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-8 (203 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.97 sec) HeH-cdft-secant.inp -2.43380161366965 OK ( 3.25 sec) HeH-cdft-broyden-bt1.inp -2.43247404298190 OK ( 5.06 sec) HeH-cdft-broyden-bt2.inp -2.43226496743063 OK ( 4.86 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788182373 OK ( 3.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-4-1 (189 of 249) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-2 (204 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.02 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.29 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.19 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.24 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 1.14 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 2.68 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.02 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 ( 0.04 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.04 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.04 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.04 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.04 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 ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-14 (193 of 249) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-almo-eda (205 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728124 OK ( 2.56 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 3.07 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475011 OK ( 8.35 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 7.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-gapw (188 of 249) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-gauss (206 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 3.31 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 3.29 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 6.74 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 6.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-chi-1 (192 of 249) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest-3-3 (207 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/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 ( 0.29 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.17 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.25 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.20 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.15 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.79 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.81 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.76 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.80 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.39 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.57 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.52 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.30 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.87 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.82 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-10 (194 of 249) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-epr-2 (208 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 2.23 sec) water-cdft-1.inp 7.980507208154 OK ( 0.46 sec) water-cdft-2.inp 7.980507208154 OK ( 0.50 sec) water-cdft-3.inp 7.980507208154 OK ( 0.48 sec) water-cdft-4.inp 7.980507208154 OK ( 0.39 sec) water-cdft-5.inp 7.980507208154 OK ( 0.49 sec) water-cdft-6.inp 7.980507208154 OK ( 0.44 sec) water-cdft-9.inp 9.993315307080 OK ( 5.87 sec) water-cdft-7.inp 7.895327942825 OK ( 0.42 sec) water-cdft-8.inp 7.980463707323 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-1 (196 of 249) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ot-1-vib (209 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796691 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633921 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165066 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382165 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-2-erf (200 of 249) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-all-electron (210 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.88 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.88 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.92 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.81 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.60 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.91 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.63 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.73 sec) Si_tersoff_qmmm.inp -3418.06809308966831 OK ( 5.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/SE/regtest_2 (197 of 249) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hybrid-1 (211 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622524 OK ( 1.14 sec) h2o_ot_refine_2.inp -17.09533893326592 OK ( 1.21 sec) h2o_ot_refine_diis_1.inp -17.16034285285233 OK ( 1.20 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 1.18 sec) o2_ot_refine_1.inp -31.50322326962443 OK ( 1.81 sec) o2_ot_refine_2.inp -31.29867256671145 OK ( 1.90 sec) o2_ot_refine_diis_1.inp -31.68975974949592 OK ( 2.02 sec) o2_ot_refine_diis_2.inp -31.26277230138734 OK ( 2.00 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.59 sec) o2_ot_refine_roks.inp -31.23722653728602 OK ( 2.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ot-refine (195 of 249) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/FARMING/regtest-1 (212 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 1.58 sec) NO2-ROKS.inp -203.77833570926899 OK ( 3.48 sec) C-levelshift.inp -37.44694658478303 OK ( 1.86 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 5.53 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gapw-2 (199 of 249) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/FE/regtest-1 (213 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-gauss (206 of 249) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-9 (214 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329911 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430418 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743675 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724424 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974589 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888605 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532481 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491835 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799580 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-2-swave (202 of 249) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ot-refine-3 (215 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012339 OK ( 8.01 sec) Li.inp -7.442887463667670 OK ( 10.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mp2-1 (198 of 249) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-11 (216 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 1.58 sec) langevin_regions-2.inp -34.29677997265436 OK ( 1.53 sec) langevin_regions-3.inp -34.28350376127468 OK ( 1.34 sec) langevin_regions-4.inp -34.28727275621164 OK ( 1.58 sec) langevin_regions-5.inp -34.36743837328401 OK ( 2.33 sec) langevin_regions-6.inp -34.36335765695711 OK ( 1.98 sec) langevin_regions-7.inp -34.37404052082775 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-md-lgvregion (201 of 249) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-as (217 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566520 OK ( 23.63 sec) C2H4_GRRM.inp -13.92453880691028 OK ( 0.36 sec) h2o_GRRM.inp 1465.675518 OK ( 3.64 sec) C2H4_frozen_GRRM.inp -13.92453880691028 OK ( 0.29 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.98 sec) C2H4_SCINE.inp -13.13721155237900 OK ( 0.61 sec) h2o_SCINE.inp 1465.675518 OK ( 3.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-gpw-9 (187 of 249) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-rtp-1 (218 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615058 OK ( 1.87 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.44 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.55 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.47 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.50 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.37 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.61 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.72 sec) HeH-cdft-5.inp 0.1451730892954 OK ( 1.02 sec) HeH-cdft-6.inp 0.1451730892954 OK ( 1.06 sec) HeH-cdft-7.inp 0.1451730892949 OK ( 1.06 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.37 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-2 (204 of 249) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-13 (219 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641169 OK ( 14.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-almo-eda (205 of 249) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nmr-3 (220 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.90 sec) farming-2.inp - OK ( 0.82 sec) farming-3.inp - OK ( 0.81 sec) farming-4.inp - OK ( 0.79 sec) farming-5.inp - OK ( 0.79 sec) farming-6.inp - OK ( 0.67 sec) farming-7.inp - OK ( 0.74 sec) farming-8.inp - OK ( 0.73 sec) farming-9.inp - OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/FARMING/regtest-1 (212 of 249) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880827 OK ( 2.15 sec) wfn_ex2.inp -636.12635360968102 OK ( 1.98 sec) wfn_ex3.inp -636.12635356503881 OK ( 2.52 sec) wfn_ex4.inp -636.12635359101057 OK ( 2.77 sec) H2O-4.inp -636.04298707972418 OK ( 3.57 sec) LiH.inp 1.045281E+01 OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest-3-3 (207 of 249) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/NEB/regtest-2 (221 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-3-1 (222 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.47 sec) G87_2.inp -0.145433971013E+01 OK ( 3.28 sec) G96.inp -0.136974966200E+01 OK ( 3.09 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.42 sec) water.inp -0.217671791223E-04 OK ( 1.17 sec) water_vel.inp 0.326955141887E-03 OK ( 1.17 sec) water_2.inp 0.210987116850E-02 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-8 (203 of 249) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mom-1 (223 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 7.32 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.59 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-epr-2 (208 of 249) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/NEB/regtest-1 (224 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 2.17 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 3.09 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 7.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-all-electron (210 of 249) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-pao-3 (225 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681653 OK ( 0.41 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681654 OK ( 0.49 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231910 OK ( 0.90 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231918 OK ( 0.82 sec) h2o_ot_refine_3.inp -17.08884672062653 OK ( 0.32 sec) h2o_ot_refine_4.inp -17.11857283462034 OK ( 0.28 sec) o2_ot_refine_3.inp -31.60858514412413 OK ( 0.46 sec) o2_ot_refine_4.inp -31.58768162894826 OK ( 0.40 sec) h2o_ot_precond_1.inp -16.05766867320428 OK ( 0.17 sec) h2o_ot_precond_2.inp -16.06790080245653 OK ( 0.16 sec) h2o_ot_precond_3.inp -16.02559849773786 OK ( 0.22 sec) h2o_ot_precond_4.inp -15.85782186381703 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ot-refine-3 (215 of 249) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/optimize_input/regtest-1 (226 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.70 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.35 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.54 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.58 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.29 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.37 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.28 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.35 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-9 (214 of 249) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-spin-spin-1 (227 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.35 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.35 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.35 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 ( 0.30 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.30 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.32 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-11 (216 of 249) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-properties/resp (228 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088569 OK ( 3.48 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104150 OK ( 3.43 sec) H2O-hybrid-pbe0.inp -76.31995335312665 OK ( 3.28 sec) H2O-hybrid-b3lyp.inp -76.37338940401851 OK ( 3.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hybrid-1 (211 of 249) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nmr-2 (229 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.08 sec) driver.inp 0.1072347063760515E+03 OK ( 0.42 sec) driver-restart.inp 0.1076965059321604E+03 OK ( 0.90 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/optimize_input/regtest-1 (226 of 249) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest-3-1 (230 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 2.14 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.87 sec) H2-rtp.inp -0.90223968349591 OK ( 1.02 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.39 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.13 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-rtp-1 (218 of 249) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-field (231 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153458 OK ( 1.07 sec) He_pao_initguess_exp.inp -2.888972913350902 OK ( 0.79 sec) He_pao_initguess_fock.inp -2.888972913350902 OK ( 0.60 sec) He_pao_initguess_rotinv.inp -2.888972913350902 OK ( 0.67 sec) He_pao_initguess_gth.inp -2.888972913350902 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-pao-3 (225 of 249) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 8.06 sec) check_ex_14.inp 0.005020140884419 OK ( 0.07 sec) test_ex_14.inp 0.005020140884419 OK ( 0.07 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-2020-04-08_20-37-05/tests/Fist/regtest-13 (219 of 249) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-field efield.inp - OK ( 0.18 sec) dfield.inp - OK ( 0.10 sec) efield_md.inp 0.374760458659E-02 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/Fist/regtest-field (231 of 249) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/FE/regtest-3 (232 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-optbas (233 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775094 OK ( 1.22 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 1.38 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.24 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/NEB/regtest-1 (224 of 249) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-linearscaling (234 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SWARM/regtest-glbopt-1 (235 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.38 sec) H-0.inp -0.319258384771667 OK ( 0.09 sec) H2-0.inp -0.993280881213762 OK ( 0.18 sec) H2.inp -0.037305167769230 OK ( 0.21 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SE/regtest-3-1 (230 of 249) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 2.51 sec) be.inp -14.49107600944466 OK ( 10.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-as (217 of 249) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/TAMC/regtest (236 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.60 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 3.25 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nmr-3 (220 of 249) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS (237 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/NEB/regtest-3 (238 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.86 sec) ch4-gapw-issc-2.inp 0.1124123675275536E+01 OK ( 1.09 sec) no-gapw-issc-1.inp 0.2411285287984807E+03 OK ( 0.96 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.43 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.84 sec) he-polar-1.inp 0.136258E+02 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-spin-spin-1 (227 of 249) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.94 sec) HeH-cdft-state-1.inp 0.048406444544 OK ( 2.57 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 2.62 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573383 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-cdft-3-1 (222 of 249) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-lsroks (239 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.67 sec) CH3OH_periodic.inp 2.456029 OK ( 0.53 sec) graphite.inp -1.073313 OK ( 1.40 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.52 sec) graphite_REPEAT.inp 0.006058 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-properties/resp (228 of 249) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-lrigpw (240 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416964 OK ( 0.88 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 0.77 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 1.01 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.81 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 1.05 sec) h2o_pbe_mom_t2.inp -16.87080862223539 OK ( 0.86 sec) h2o_pbe_mom_t3.inp -16.82720533369756 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-mom-1 (223 of 249) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/FE/regtest-2 (241 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-fftw (242 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.34 sec) 2gly_DIIS-NEB.inp -2.62726002522032 OK ( 1.39 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 0.95 sec) 2gly_DIIS-SD-2.inp -1.06490775790857 OK ( 1.29 sec) 2gly_DIIS-DNEB.inp -1.91989337360325 OK ( 1.46 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/NEB/regtest-2 (221 of 249) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/ATOM/regtest-libxc (243 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.95 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.58 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/FE/regtest-1 (213 of 249) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sto (244 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/ATOM/regtest-libxc (243 of 249) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ri-laplace-mp2-cubic (245 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.35 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.26 sec) LJ10_mincrawl_1.inp -0.28421998E-01 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/SWARM/regtest-glbopt-1 (235 of 249) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dm-ls-scf-4 (246 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.73 sec) w3-filter.inp -51.14051793380900 OK ( 0.93 sec) w3-filter-2.inp -78.30555080270766 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-linearscaling (234 of 249) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.82 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.49 sec) vib-mixed.inp 2160.694012 OK ( 3.44 sec) dip-mixed.inp -17.248506334900583 OK ( 0.96 sec) vib-int-mixed.inp 2284.491113 OK ( 14.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ot-1-vib (209 of 249) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-almo-trustr (247 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271145 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-fftw (242 of 249) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nlmo (248 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.82 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/NEB/regtest-3 (238 of 249) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hfx-ri (249 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026095859 OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QMMM/QS/regtest-lrigpw (240 of 249) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-lsroks O2.inp -31.43642997434281 OK ( 2.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-lsroks (239 of 249) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/TAMC/regtest dimer.inp -31.336010782144854 OK ( 4.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/TAMC/regtest (236 of 249) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/FE/regtest-2 (241 of 249) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 7.37 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nmr-2 (229 of 249) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845328 OK ( 1.28 sec) opt-1.inp -.46916008E+03 OK ( 4.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-optbas (233 of 249) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sto H2O_t1.inp -75.65968909944267 OK ( 3.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-sto (244 of 249) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.74 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/FE/regtest-3 (232 of 249) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS C.inp -5.33863059845551 OK ( 7.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS (237 of 249) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846594734 OK ( 6.38 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104846594919 OK ( 6.62 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957459138 OK ( 4.51 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935899633 OK ( 4.41 sec) Cubic_RPA_CH3.inp -7.414901056476054 OK ( 8.75 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386950612 OK ( 6.00 sec) RPA_kpoints_H2O.inp -17.384612021187518 OK ( 28.39 sec) RPA_kpoints_H2O_batched.inp -17.384612021187532 OK ( 41.20 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520525 OK ( 13.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-rpa-cubic-scaling (161 of 249) done in 124.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902113 OK ( 1.00 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902110 OK ( 1.01 sec) H2O-dft-ls-PROOT3.inp -17.031737715849744 OK ( 0.88 sec) H2O-dft-ls-PROOT4.inp -17.031737702667687 OK ( 0.74 sec) H2O-dft-ls-PROOT5.inp -17.031737600341970 OK ( 0.71 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145982 OK ( 0.71 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145989 OK ( 0.69 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145986 OK ( 0.73 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145918 OK ( 0.68 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152430 OK ( 0.67 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705902110 OK ( 0.67 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705902110 OK ( 0.65 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706145989 OK ( 0.66 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706145986 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-dm-ls-scf-4 (246 of 249) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586639 OK ( 9.72 sec) Si-nlmos.inp 118.5296581594 OK ( 5.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-nlmo (248 of 249) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385613578893 OK ( 5.98 sec) FHchain-dogleg.inp -99.282920716902694 OK ( 11.15 sec) water-ionic-md-cauchy.inp -33.942336572891442 OK ( 2.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-almo-trustr (247 of 249) done in 21.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720206 OK ( 9.52 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944672 OK ( 9.10 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944660 OK ( 8.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-ri-laplace-mp2-cubic (245 of 249) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524358936 OK ( 2.91 sec) H2O-hfx-identity.inp -75.85187159475817 OK ( 3.19 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303449223 OK ( 15.83 sec) H2O-hybrid-b3lyp.inp -76.15358900493938 OK ( 0.89 sec) CH-hfx-ri-mo.inp -37.91967383839638 OK ( 0.60 sec) CH-hfx-ri-rho.inp -38.26006228356479 OK ( 3.38 sec) CH3-ADMM.inp -7.36918928540110 OK ( 4.47 sec) CH3-hfx-converged.inp -7.21317273072494 OK ( 12.43 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949192188 OK ( 30.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/tests/QS/regtest-hfx-ri (249 of 249) done in 77.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-04-08_20-37-05 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=104.53, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=43.5643, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=29.2696, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=17.367, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=11.31, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.85, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3292 Total number of tests 3292 GREPME 0 0 3292 0 3292 X Summary: correct: 3292 / 3292; 17min Status: OK -------------------------------------------------------------------------- Regtest took 1000.00 seconds. -------------------------------------------------------------------------- Wed Apr 8 20:53:44 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-04-08 20:53:45+00:00