StartDate: 2019-12-15 16:23:08+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: d15fe601a7ac210c742e5c756bfe2ca1dee4d8a0 CommitTime: 2019-12-15 16:24:44 +0100 CommitAuthor: Ole Schütt CommitSubject: Dashboard: Reformat according to black Trying to pull image cp2k-toolchain-gcc6... success :-) Trying to pull image cp2k-gcc6... success :-) #################### Running Image cp2k-gcc6 #################### ========== Fetching Git Commit ========== CommitSHA: d15fe601a7ac210c742e5c756bfe2ca1dee4d8a0 CommitTime: 2019-12-15 16:24:44 +0100 CommitAuthor: Ole Schütt CommitSubject: Dashboard: Reformat according to black ========== Running Test ========== ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/ssmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version ssmp -cp2kdir ../../../ *************************** testing started ****************************** started on Sun Dec 15 16:24:01 UTC 2019 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 1 OMP_NUM_THREADS = 2 cp2k_run_prefix = cp2k_run_postfix = cp2k_prefix = /workspace/cp2k/regtesting/local/ssmp/../../..//exe/local/cp2k.ssmp cp2k_postfix = cp2k_version = ssmp dir_triplet = local job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick noreset = reset shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 --------------------------- GIT ------------------------------------------ CommitSHA: d15fe601a7ac210c742e5c756bfe2ca1dee4d8a0 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 679566c6a4b67d5484aafe2accd513b8bd9eacd8 Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: 8f78aa8d3bcc2948f03bc3158ca8be7afe72f8f7 Commmit SHA of submodule in exts/dbcsr: e4db53ef9f983fcfda72edc747d598935038b77d CommitTime: 2019-12-15 16:24:44 +0100 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: Dashboard: Reformat according to black --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 65536 65536 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115610 115610 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = gcc CXX = g++ AR = ar -r FC = gfortran LD = gfortran # DFLAGS = -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBXC -D__SPGLIB # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only # FCDEBFLAGS = -ffree-form -std=f2008 -fimplicit-none CFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.14/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include $(DFLAGS) FCFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.14/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-1.14/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.14/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' LIBS = -lsymspg -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lopenblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== gfortran --version GNU Fortran (Ubuntu 6.5.0-2ubuntu1~18.04) 6.5.0 20181026 Copyright (C) 2017 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (ssmp) =========== gcc --version gcc (Ubuntu 6.5.0-2ubuntu1~18.04) 6.5.0 20181026 Copyright (C) 2017 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (ssmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.30 Copyright (C) 2018 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (ssmp) ========== make --version GNU Make 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (ssmp) ========= /usr/bin/env python --version Python 2.7.15+ ----------------------- External Modules --------------------------------- DBCSR Version: 2.0.1 (2019-11-15) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=ssmp (make output is written to /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/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 (0x00007ffc52def000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007fd29f66d000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fd29f469000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fd29f24a000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007fd29ee48000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007fd29ec41000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007fd29c99b000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007fd29c612000) libgfortran.so.3 => /usr/lib/x86_64-linux-gnu/libgfortran.so.3 (0x00007fd29c2e1000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fd29bf43000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007fd29bd14000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007fd29bafc000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fd29b70b000) /lib64/ld-linux-x86-64.so.2 (0x00007fd2a36d0000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007fd29b32c000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007fd29b0ec000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc xsmm spglib Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QMMM/QS/regtest-cdft : missing required feature : parallel Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-rma : missing required feature : mpi3 Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-cdft-3 : missing required feature : parallel Skipping QS/regtest-cdft-3 : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-rma-3D : missing required feature : mpi3 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping QS/regtest-rpa-cubic-scaling : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping QS/regtest-elpa : missing required feature : elpa Skipping Fist/regtest-quip : missing required feature : quip Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Skipping QS/regtest-ri-laplace-mp2-cubic : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/test/UNIT/libcp2k_unittest (1 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-rs-dhft (2 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sos-mp2-lr (3 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/UNIT/libcp2k_unittest (1 of 236) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-rpa-lr (4 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mp2-lr (5 of 236) Missing file TEST_FILES_RESET in QS/regtest-xastdp ? Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-xastdp (6 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-negf (7 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-negf-fft (8 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ri-rpa-axk (9 of 236) Missing file TEST_FILES_RESET in QS/regtest-ri-rpa-rse ? Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ri-rpa-rse (10 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-hirshfeld (11 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-embed (12 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-pod (13 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-debug (14 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-diag (15 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/xTB/regtest-1 (16 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/xTB/regtest-2 (17 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615057 OK ( 1.98 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.55 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.55 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.39 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.65 sec) HeH-cdft-3.inp 1.197176183546 OK ( 0.57 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-hirshfeld (11 of 236) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/xTB/regtest-3 (18 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143330 OK ( 7.00 sec) H2O-srLDAlrMP2.inp -14.953293495365946 OK ( 7.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-rs-dhft (2 of 236) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/xTB/regtest-4 (19 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757775048 OK ( 13.81 sec) Cubic_RPA_RSE_H2.inp -1.174786326067126 OK ( 3.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ri-rpa-rse (10 of 236) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/xTB/regtest-5 (20 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102426455499 OK ( 12.75 sec) H2O-sos-mp2-lr.inp -16.861066997408074 OK ( 10.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sos-mp2-lr (3 of 236) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-almo-strong (21 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563711 OK ( 1.54 sec) H2O-32-xtb-ls-2.inp -46.150675466684653 OK ( 0.53 sec) H2O-32-xtb-ls-3.inp -92.315985245115911 OK ( 0.58 sec) H2O-32-xtb-ls-4.inp -92.315984055511123 OK ( 0.81 sec) H2O-32-xtb-ls-5.inp -92.315984901303835 OK ( 0.69 sec) H2O-32-xtb-ls-6.inp -92.315984055511137 OK ( 0.71 sec) H2O-32-xtb-ls-7.inp -92.315984880742974 OK ( 0.72 sec) H2O-32-xtb-ls-8.inp -92.315984904027999 OK ( 0.80 sec) H2O-xtb-tc2-1.inp -92.315984177974642 OK ( 0.72 sec) H2O-xtb-tc2-2.inp -92.315984177975025 OK ( 0.76 sec) H2O-32-xtb-trs4.inp -46.150675498716275 OK ( 0.66 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716289 OK ( 0.48 sec) h2o_vib.inp 1465.675518 OK ( 3.48 sec) tmol.inp -41.908538858132431 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/xTB/regtest-4 (19 of 236) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-5 (22 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265900 OK ( 6.32 sec) H2O-mp2-gpw-lr.inp -16.964068900743460 OK ( 4.51 sec) H2O-ri-mp2-lr.inp -16.861821881785900 OK ( 7.31 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033299 OK ( 17.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mp2-lr (5 of 236) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Pimd/regtest-1 (23 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-negf li_chain.inp - OK ( 46.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-negf (7 of 236) done in 48.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 1.23 sec) H2O-field-gopt-lsd.inp -5.76960970105321 OK ( 3.08 sec) H2O-field.inp - OK ( 7.25 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 0.84 sec) HF-field.inp -5.62817044142931 OK ( 1.68 sec) HF-field-gopt.inp -5.66007154696196 OK ( 0.87 sec) HF-field-debug.inp - OK ( 10.17 sec) HF-dfilter-debug.inp - OK ( 5.09 sec) HF-dfield-gopt.inp -5.66113975858255 OK ( 2.43 sec) HF-dfield.inp -5.66099020967573 OK ( 0.89 sec) HF-dfield-debug.inp - OK ( 5.25 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.18 sec) HF-loc-field-gopt.inp -5.66976248317531 OK ( 1.46 sec) HF-loc-field-debug.inp - OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/xTB/regtest-2 (17 of 236) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Pimd/regtest-2 (24 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mp2-grad (25 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621655 OK ( 8.51 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018873 OK ( 6.85 sec) H2O-rpa-axk-lr.inp -16.840956522841417 OK ( 17.39 sec) H2O-rpa-cubic-lr.inp -16.867724875643802 OK ( 9.67 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482753989 OK ( 5.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-rpa-lr (4 of 236) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-kp-2 (26 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.19 sec) h2o_rtp.inp -5.76549019125162 OK ( 5.94 sec) h2o_emd.inp -5.76683221361977 OK ( 3.50 sec) si8_wan.inp -14.36403406798005 OK ( 2.18 sec) si_kp.inp -14.75266668089116 OK ( 4.33 sec) tmol.inp -41.90853885813245 OK ( 1.38 sec) ch2o.inp -7.84456570305607 OK ( 0.23 sec) ch2o_print.inp -7.84456570305607 OK ( 0.49 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.09 sec) ch2o_dens.inp -7.84456570305608 OK ( 1.61 sec) ch2o_loc.inp -13.55045387785756 OK ( 1.13 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.77 sec) si_print.inp -14.75266668088233 OK ( 5.58 sec) si_band.inp -14.75266668088233 OK ( 4.68 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.49 sec) graphite-stm.inp -7.91352193418517 OK ( 6.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/xTB/regtest-3 (18 of 236) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-pao-2 (27 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 57.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-negf-fft (8 of 236) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-tddfpt-2 (28 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 1.02 sec) He2H-cdft-state-1a.inp 1.594524947122 OK ( 2.68 sec) He2H-cdft-state-1b.inp 0.515235783264 OK ( 5.45 sec) He2H-cdft-state-2a.inp 1.994632273699 OK ( 3.71 sec) He2H-cdft-state-2b.inp 1.852668458844 OK ( 1.74 sec) He2H-mixed-cdft-1.inp -6.84813719575360 OK ( 1.42 sec) He2H-mixed-cdft-2.inp -7.90368523974972 OK ( 1.62 sec) He2H-mixed-cdft-3.inp -5.78009324693122 OK ( 1.10 sec) He2H-mixed-cdft-4.inp -6.73674733793618 OK ( 6.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-5 (22 of 236) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411412169 OK ( 30.21 sec) RPA_AXK_H2O_svd.inp -17.230359328505472 OK ( 30.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ri-rpa-axk (9 of 236) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mp2-stress (30 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-p-efield (29 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891785 OK ( 10.33 sec) bn.inp -50.599959228858140 OK ( 11.35 sec) BNH2-sheet.inp -13.641848381243719 OK ( 12.24 sec) FH-chain.strong.inp -98.638850796080732 OK ( 3.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-almo-strong (21 of 236) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ri-rpa (31 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.11 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.50 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.66 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.79 sec) tmol.inp -41.90853885813245 OK ( 1.13 sec) h2.inp -1.03458111733093 OK ( 0.35 sec) h2o-md.inp -185.14802701318189 OK ( 13.51 sec) h2o_str.inp -5.76547341028092 OK ( 4.41 sec) h2o-atprop.inp -185.16704903931213 OK ( 16.64 sec) h2o-atprop0.inp -187.45499307089048 OK ( 2.35 sec) si_geo.inp -14.55678348854956 OK ( 2.89 sec) si_kp.inp -14.75431646498810 OK ( 47.45 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/xTB/regtest-1 (16 of 236) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-kg (32 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846813 OK ( 2.63 sec) He2-cdft-diag-1.inp -4.526329437291808 OK ( 2.94 sec) He2-cdft-diag-2.inp -4.526329530761158 OK ( 3.12 sec) He2-mixed-cdft-diag-1.inp 444.493157682010 OK ( 2.21 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 1.80 sec) He2-mixed-cdft-diag-3.inp 444.493471275988 OK ( 1.73 sec) He2-mixed-cdft-diag-5.inp 444.493471275988 OK ( 2.03 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 1.73 sec) He2-mixed-cdft-diag-7.inp 535.869873289156 OK ( 1.91 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112101727 OK ( 3.43 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417256455 OK ( 2.84 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790174115 OK ( 1.85 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520231 OK ( 15.97 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492475 OK ( 15.24 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075431199 OK ( 22.60 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550178773 OK ( 21.23 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401487 OK ( 9.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-diag (15 of 236) done in 121.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071196 OK ( 38.44 sec) ice.inp -46.31849039679944 OK ( 12.54 sec) ice2.inp -46.30633640977950 OK ( 34.45 sec) Ru_geo.inp -7.01246011345807 OK ( 22.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/xTB/regtest-5 (20 of 236) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-8 (34 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-4 (33 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-xastdp Ne-LDA-extRI_XAS.inp 833.277232 OK ( 26.60 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.72 sec) H2O-B3LYP-full.inp 519.570612 OK ( 8.12 sec) H2O-B3LYP-full-restart.inp - OK ( 1.38 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 11.78 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 5.56 sec) Ne-pbc-shortrange-metric.inp 890.495800 OK ( 6.77 sec) Ne-pbc-truncated.inp 890.773794 OK ( 6.74 sec) Ne-pbc-truncated-metric.inp 890.780820 OK ( 8.00 sec) SiH4-PBE0-admm-pseudo.inp 146.188189 OK ( 21.34 sec) CH3-PBE-uks.inp 265.243216 OK ( 21.80 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 4.74 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 4.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-xastdp (6 of 236) done in 135.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 14.36 sec) hellium-pbe-4A.inp -4.96152027219945 OK ( 29.14 sec) hellium-pbe-5A.inp -4.96149931108190 OK ( 23.86 sec) ethylene-pbe-4A.inp -26.56120428551344 OK ( 17.82 sec) furane-pbe-4A.inp -80.83277822270708 OK ( 46.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-pod (13 of 236) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sccs-3 (36 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-2-3 (35 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50930838E+00 OK ( 12.01 sec) H2O_stress_numdiag_mme.inp 7.69739708E-02 OK ( 15.37 sec) H2_stress_num.inp -3.92969741E+00 OK ( 19.92 sec) H2_stress_num_mme.inp -1.10026734E+00 OK ( 13.83 sec) CH3_stress_an.inp 1.66382999E+01 OK ( 15.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mp2-stress (30 of 236) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-5 (37 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895255 OK ( 12.51 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890011 OK ( 15.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sccs-3 (36 of 236) done in 30.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159456025 OK ( 14.87 sec) H2O_grad_gpw.inp -16.990049471172600 OK ( 14.55 sec) H2_H2_no_freeHFX.inp -2.307711033963859 OK ( 9.77 sec) O2_dyn.inp -31.519145469519426 OK ( 9.80 sec) O2_dyn_mme.inp 0.50585916 OK ( 16.57 sec) CH_dyn_screen.inp -5.700371305164095 OK ( 13.04 sec) MOM_MP2_geoopt.inp -13.969021690934682 OK ( 12.46 sec) H2O_MD_mme.inp -17.056807611794614 OK ( 23.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mp2-grad (25 of 236) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hfx-2 (39 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hfx (38 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376186 OK ( 10.47 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244197 OK ( 8.41 sec) RI_RPA_CH3.inp -7.415612316023349 OK ( 13.61 sec) RI_RPA_H2O_SYRK.inp -17.145691221376183 OK ( 10.44 sec) RI_RPA_minimax_H_atom.inp -0.510122901484683 OK ( 4.26 sec) RI_RPA_H2O_minimax.inp -17.145691263471385 OK ( 8.96 sec) RI_RPA_H2O_PBE0.inp -17.122863632433699 OK ( 9.38 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055728 OK ( 14.82 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745313 OK ( 5.34 sec) RI_RPA_H2O_svd.inp -17.145632690184996 OK ( 10.27 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844339 OK ( 7.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ri-rpa (31 of 236) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-7-1 (40 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380188 OK ( 1.47 sec) H2O-sl.inp -16.68704759380183 OK ( 1.94 sec) H2O-lsd-c.inp -16.68704759380189 OK ( 1.50 sec) H2O-lsd-sl.inp -16.68704759380181 OK ( 2.25 sec) H2O-lsd-c_ic.inp -16.68704759380189 OK ( 1.72 sec) H2O-lsd-sl_ic.inp -16.68704759380181 OK ( 2.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hfx-2 (39 of 236) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mom-2 (41 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-debug h2o_dipole.inp 0.908927636669E+00 OK ( 9.97 sec) h2o_polar.inp 0.164538039001E+02 OK ( 12.99 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 8.45 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 11.62 sec) h2o_gga.inp 0.163373158129E+02 OK ( 30.20 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 39.27 sec) h2o_lri.inp 0.216331210221E+02 OK ( 32.71 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 43.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-debug (14 of 236) done in 193.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gw (42 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860670 OK ( 2.61 sec) H2O-field-gopt-lsd.inp -16.84348812830060 OK ( 5.47 sec) H2O-field.inp -15.90320150373302 OK ( 0.90 sec) H2O-field-lsd.inp -15.92914916395204 OK ( 1.44 sec) HF-field.inp -24.70767796237124 OK ( 5.37 sec) HF-field-gopt.inp -24.70292863028897 OK ( 14.67 sec) HF-field-debug.inp - OK ( 24.97 sec) HF-dfilter-debug.inp - OK ( 14.51 sec) HF-dfield-gopt.inp -24.70417205608730 OK ( 10.70 sec) HF-dfield.inp -24.70404339826411 OK ( 5.16 sec) HF-dfield-debug.inp - OK ( 23.06 sec) HF-loc-field.inp -24.70412191165742 OK ( 5.22 sec) HF-loc-field-gopt.inp -24.72100063320888 OK ( 15.11 sec) HF-loc-field-debug.inp - OK ( 12.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-p-efield (29 of 236) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-rel (43 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385566048 OK ( 15.54 sec) H2O_H2_pbe_mp2.inp -18.317851247000945 OK ( 21.86 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670576363 OK ( 9.81 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805907026 OK ( 62.63 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711926 OK ( 10.54 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558187 OK ( 8.36 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 17.40 sec) H2O_H2_pbe_grid.inp -18.324624975505948 OK ( 16.29 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387295 OK ( 7.89 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378217 OK ( 7.24 sec) H_H_given_embed.inp -0.490806789474797 OK ( 2.96 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016766489 OK ( 27.19 sec) H2O_H2_pbe_FAB.inp -18.382658543410137 OK ( 22.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-embed (12 of 236) done in 236.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-admm-qps (44 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326309 OK ( 2.05 sec) H2O_pao_exp.inp -17.202700832965441 OK ( 8.52 sec) H2O_pao_fock.inp -17.202700809205844 OK ( 19.85 sec) H2O_pao_rotinv.inp -17.202692127000621 OK ( 46.25 sec) H2O_pao_eq_prim.inp -17.202700829851949 OK ( 0.83 sec) H2O_pao_gth.inp -17.202684748184772 OK ( 20.86 sec) H2O_pao_exp_cluster.inp -17.202700830164311 OK ( 1.14 sec) H2O_pao_exp_cluster_sp.inp -17.202701914469131 OK ( 1.31 sec) H2O_pao_exp_sp.inp -17.202700151659720 OK ( 0.97 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 19.19 sec) H2O_pao_exp_hybrid.inp -17.202700830084268 OK ( 3.75 sec) H2O_pao_fock_hybrid.inp -17.202700806798731 OK ( 6.28 sec) H2O_pao_rotinv_hybrid.inp -17.202694072119911 OK ( 15.87 sec) H2O_pao_gth_hybrid.inp -17.202681595944732 OK ( 2.76 sec) H2O_ref2.inp -17.202822380853700 OK ( 1.84 sec) H2O_pao_rotinv_restart.inp -17.202811347299903 OK ( 1.73 sec) H2O_pao_check_grad.inp - OK ( 10.29 sec) H2O_pao_mixing.inp -17.204697953022389 OK ( 13.28 sec) H2O_pao_minimal.inp -17.140031230468164 OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-pao-2 (27 of 236) done in 187.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sccs-1 (45 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646946 OK ( 3.49 sec) si8_kerker.inp -31.15224294850918 OK ( 3.33 sec) si8_pulay.inp -31.16058546016138 OK ( 3.05 sec) si8_broy.inp -31.14863007616837 OK ( 3.29 sec) si8_pulay_md.inp -31.16148751725106 OK ( 13.85 sec) si8_pulay_skip.inp -31.16145405088854 OK ( 5.85 sec) si8_pulay_reduce.inp -31.16058546015997 OK ( 3.23 sec) si8_pulay_restore.inp -31.16058546016093 OK ( 3.51 sec) si8_pulay_inverse.inp -31.16058546016043 OK ( 3.40 sec) si8_pulay_inv_dbcsr.inp -31.16058546015985 OK ( 3.21 sec) si8_pulay_off.inp -33.01431207828028 OK ( 3.45 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982244 OK ( 3.54 sec) si8_pulay_mocubes.inp -31.16058546016092 OK ( 3.29 sec) si7c_kerker_test4.inp -32.89092890918082 OK ( 3.68 sec) si7c_kerker_test4_nopmix.inp -32.96309487108206 OK ( 3.77 sec) si7c_pulay_gapw.inp -32.83710556023741 OK ( 5.39 sec) si7c_broy_gapw.inp -32.76991775855255 OK ( 5.79 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205776 OK ( 6.84 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736452 OK ( 1.41 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871443 OK ( 6.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-5 (37 of 236) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-kp-1 (46 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 30.84 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21231 OK ( 30.42 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 37.37 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18879 OK ( 28.56 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 30.07 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 24.36 sec) no_pbe_uks_d_tddfpt.inp 0.27364 OK ( 18.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-tddfpt-2 (28 of 236) done in 204.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-kp-3 (47 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 5.26 sec) hcn_ts_r.inp 0.0841824084 OK ( 4.85 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.94 sec) hcn_ts_fix_e.inp -0.0641024024 OK ( 9.69 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 8.69 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 8.65 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 9.61 sec) hcn_md.inp -16.50121471893114 OK ( 5.63 sec) hcn_meta_coord.inp -16.65113632018280 OK ( 6.91 sec) hcn_meta_chaincoord.inp -16.64019903523831 OK ( 6.58 sec) hcn_meta_chaincoord_kind.inp -16.64019903523834 OK ( 6.86 sec) H2O_meta_pop.inp -17.15519749362372 OK ( 6.73 sec) H2O_meta_langevin.inp -17.16840564635724 OK ( 6.97 sec) Au13ico_mtd.inp -433.32355790138462 OK ( 10.94 sec) Au12_rmsd_AB_mtd.inp -397.79481882169523 OK ( 7.54 sec) Au12_rmsd_A_mtd.inp -397.77606915973854 OK ( 7.71 sec) H2O-tpss_lsd.inp -34.34058398102033 OK ( 5.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-2-3 (35 of 236) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-slab (48 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.59 sec) si8_broy_stm.inp -30.92831595105482 OK ( 3.40 sec) si8_broy_wc.inp 1902.3467089803 OK ( 2.51 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 3.62 sec) si8_broy_wc_crazy_ene.inp 154.1072048902 OK ( 3.14 sec) si8_broy_dav_t300.inp -30.97124289403374 OK ( 3.55 sec) si8_broy_dav_t300_r.inp -31.06536104799958 OK ( 5.06 sec) si8_broy_dav_t5000_r.inp -31.15851464095653 OK ( 3.72 sec) si8_broy_dav_t300_lsd.inp -30.97300207092901 OK ( 6.22 sec) si8_broy_std_md.inp -31.06548770704139 OK ( 8.92 sec) si8_broy_dav_md.inp -31.07283550679163 OK ( 8.80 sec) si8_broy_davsparse_md.inp -31.06607603272742 OK ( 8.68 sec) si8_broy_ch.inp -30.95911274380948 OK ( 6.41 sec) mao_1.inp -34.30168601782027 OK ( 12.62 sec) mao_2.inp -34.30168601782040 OK ( 11.64 sec) mao_3.inp -34.30168601782002 OK ( 10.95 sec) mao_4.inp -16.76483187199737 OK ( 12.25 sec) mao_5.inp -17.15424637319667 OK ( 3.38 sec) local_energy.inp -34.30165995964963 OK ( 4.62 sec) local_stress.inp -31.06560242710606 OK ( 11.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-8 (34 of 236) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/ATOM/regtest-pseudo (49 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258753 OK ( 12.64 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454363 OK ( 14.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sccs-1 (45 of 236) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/DFTB/regtest-scc (50 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-kg H2_MD.inp -3.154884995699621 OK ( 14.16 sec) H2_MD-2.inp -3.154887177919895 OK ( 10.91 sec) H2_MD-3.inp -2.128219667685900 OK ( 6.97 sec) H2-libxc.inp -3.045352311648391 OK ( 0.67 sec) H2-libxc-ot.inp -3.045352311439544 OK ( 3.82 sec) H2-libxc-diag.inp -3.045352311652288 OK ( 1.37 sec) geo-phase-1.inp -2.229629661568323 OK ( 18.53 sec) geo-phase-2.inp - OK ( 0.16 sec) H2_KG-1.inp -3.085715086489011 OK ( 0.83 sec) H2_KG-2.inp -3.226998181218785 OK ( 3.40 sec) H2_H2O-xcLC.inp -18.143825547885857 OK ( 1.02 sec) H2_H2O-xcLLP.inp -18.143534964747055 OK ( 1.16 sec) H2_H2O-xcPW86.inp -18.143043340247036 OK ( 1.06 sec) H2_H2O-xcPW91.inp -18.142668216945410 OK ( 1.10 sec) H2_H2O-xcT92.inp -18.143724634599991 OK ( 1.21 sec) H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 1.32 sec) H2_H2O_ks.inp -18.130229622911170 OK ( 1.70 sec) H2_H2O_lsks.inp -18.130225854904939 OK ( 1.86 sec) H2_H2O_ec.inp -18.4641086282 OK ( 3.34 sec) H2_H2O_ecprim.inp -18.4071025433 OK ( 3.13 sec) 2H2O_ecmao.inp -34.0838901711 OK ( 11.74 sec) 2H2O_ecmao2.inp -34.5024586834 OK ( 63.97 sec) H2-none.inp -3.359679768047467 OK ( 2.00 sec) H2_H2O-vdW.inp -18.149003390914370 OK ( 1.17 sec) H2_H2O-lri.inp 0.00011458 OK ( 5.69 sec) H2_H2O-kglri.inp -18.315743013804212 OK ( 5.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-kg (32 of 236) done in 178.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/DFTB/regtest-scc-2 (51 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 46.98 sec) Ar_2.inp -1055.79170847234832 OK ( 3.90 sec) Ar_3.inp -1055.30526447111015 OK ( 4.17 sec) Al_1_4.inp -8.27931596226329 OK ( 24.79 sec) H_sym.inp - OK ( 1.30 sec) cc1.inp -45.64761389790395 OK ( 28.85 sec) cc2.inp -46.03625569798458 OK ( 30.92 sec) C_bs.inp -11.26359819449280 OK ( 2.04 sec) C_band1.inp -45.08915810859659 OK ( 11.38 sec) C_band2.inp -45.08915810859661 OK ( 9.91 sec) C_band3.inp -45.08903830930055 OK ( 12.02 sec) ccn1.inp 12.8455 OK ( 7.82 sec) ccn2.inp 12.8456 OK ( 13.32 sec) ccn3.inp 3.7586 OK ( 4.32 sec) ccn4.inp 3.7586 OK ( 7.05 sec) cc2_lri.inp -55.63725190932769 OK ( 18.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-kp-2 (26 of 236) done in 233.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-3 (52 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-kp-3 cc1.inp -45.38964266770499 OK ( 29.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-kp-3 (47 of 236) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ot (53 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092142638413062 OK ( 13.33 sec) G0W0_H2O_PBE_ev_sc.inp -17.052375554365632 OK ( 12.76 sec) G0W0_OH_PBE_ev_sc.inp -16.414924714798566 OK ( 17.23 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.112415607726421 OK ( 11.62 sec) G0W0_H2O_PBE_periodic.inp -17.143194694017190 OK ( 14.01 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 9.47 sec) G0W0_OH_PBE_ev_sc_svd.inp -16.414906390688639 OK ( 14.61 sec) G0W0_H2O_PBE_ev_sc_RI_HFX_svd.inp -13.112371113812515 OK ( 12.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gw (42 of 236) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-1 (54 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885577 OK ( 1.07 sec) H2O-6.inp -17.14603641576941 OK ( 0.65 sec) H2-geo-1.inp -0.58531808517159 OK ( 0.70 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.23 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.16 sec) H2-geo-4.inp -1.09108573590441 OK ( 5.69 sec) H2-geo-5.inp -1.15154865141103 OK ( 15.81 sec) Cu.inp -64.51883502592329 OK ( 0.95 sec) H2O-debug-1.inp -8.12084591824420 OK ( 2.21 sec) H2O-debug-2.inp -16.00183627256370 OK ( 1.19 sec) H2O-debug-3.inp -15.74262975087414 OK ( 0.55 sec) H2O-debug-4.inp -15.74262975087415 OK ( 0.74 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 6.48 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 15.29 sec) H2O-debug-7.inp -34.01122049553691 OK ( 12.71 sec) C2H4-meta.inp -14.34735860769279 OK ( 1.43 sec) test-pdb.inp -115.77996962493094 OK ( 3.07 sec) H2O+SC.inp - OK ( 2.15 sec) spin_restraint.inp -4.63868802467779 OK ( 3.08 sec) H2O-meta_g.inp -17.16168353864565 OK ( 4.43 sec) H2O-meta_hydro.inp -77.65379785725570 OK ( 4.10 sec) H2O-7.inp -17.14737299477587 OK ( 1.82 sec) H2O_wavelet_free.inp -16.59417144697734 OK ( 1.58 sec) H2O_wavelet_free2.inp -16.58217277102577 OK ( 1.60 sec) H2O_wavelet_XZ.inp -16.58705134777257 OK ( 1.21 sec) NO2-EFG-1.inp 0.2895206349784463E+00 OK ( 1.06 sec) H2O-8.inp -16.99998002341023 OK ( 1.07 sec) H2O-9.inp -17.16151288983609 OK ( 5.84 sec) H.inp -0.40345508311902 OK ( 0.90 sec) basis_none_1.inp -17.10569678703748 OK ( 13.74 sec) basis_none_2.inp -17.11076726662866 OK ( 9.99 sec) cell-1.inp -21.0495583581 OK ( 0.86 sec) cell-2.inp -21.0496558677 OK ( 0.93 sec) He3_multi_ddapc.inp -7.33496693756335 OK ( 1.44 sec) N.inp -9.66927782045851 OK ( 0.65 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.51 sec) h2o-otdiag.inp -17.09951347001280 OK ( 2.33 sec) h2o-diag.inp -16.10105776220371 OK ( 0.37 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 0.93 sec) h2o-otdiag-lsd.inp -12.43939517292095 OK ( 2.32 sec) H2O-extpot.inp -17.140002715561561 OK ( 5.17 sec) H-extpot.inp 0.367583149161544 OK ( 2.14 sec) H2O-analytic_vee.inp -17.165089831978872 OK ( 7.54 sec) H2O-read_cube.inp -17.165069594465507 OK ( 3.01 sec) 2H2O_meta_welltemp.inp -34.16302155141453 OK ( 2.63 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 1.37 sec) H2O-gapw.inp -17.13880431623737 OK ( 1.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-4 (33 of 236) done in 174.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ps-implicit-2-1 (55 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.00 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.00 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.24 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.94 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.36 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.35 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.28 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.58 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.14 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.55 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.41 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.87 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.24 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.94 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.84 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.98 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.46 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.32 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.32 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.18 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.42 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.71 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.42 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.41 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.25 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.23 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.20 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.47 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.27 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.38 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.37 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.61 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.45 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.51 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.65 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.97 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.74 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.38 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.43 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.76 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 8.77 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.29 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.57 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.15 sec) UO2-4x4x4-core-shell-debug.inp 0.0000138821 OK ( 2.32 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.24 sec) UO2-4x4x4-autofit.inp -948.240950200010502 OK ( 1.37 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.17 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.32 sec) UO2-2x2x2-coord-0.inp -77.461096471996399 OK ( 0.18 sec) UO2-2x2x2-coord-1.inp -77.461096471996456 OK ( 0.19 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 ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-7-1 (40 of 236) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-rtp-3 (56 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 20.03 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504247 OK ( 22.61 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 26.42 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 32.59 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152199 OK ( 26.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mom-2 (41 of 236) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dft-vdw-corr-3 (57 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089173 OK ( 2.26 sec) H2O-hfx-2.inp -75.88215405089178 OK ( 2.44 sec) H2O-hfx-3.inp -75.90339016479464 OK ( 2.19 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 6.80 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 7.43 sec) H2O_pw.inp -3.7204188635 OK ( 4.16 sec) 4H2O-disk.inp -301.75610704461531 OK ( 6.79 sec) 4H2O-mix-disk-ram.inp -301.75610704461803 OK ( 6.86 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704459706 OK ( 15.81 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 16.77 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 11.63 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 11.30 sec) H2O-hfx-atprop.inp -16.95511512921177 OK ( 2.16 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 11.37 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 4.68 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496522 OK ( 5.35 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.88 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 13.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hfx (38 of 236) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-opt (58 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-rel h2o-1.inp -75.93975427734355 OK ( 6.10 sec) h2o-2.inp -75.93978939363558 OK ( 6.33 sec) h2o-3.inp -75.94409355557467 OK ( 19.01 sec) h2o-4.inp -75.95928404004840 OK ( 20.51 sec) h2o-5.inp -75.51398967108688 OK ( 19.16 sec) Hg_rel.inp -19596.66535614695022 OK ( 40.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-rel (43 of 236) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hfx-block (59 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 44.28 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 43.12 sec) w512_pint_nose.inp 9.5780711530210461 OK ( 2.93 sec) w512_pint_gle.inp -3.5646497002021849 OK ( 3.40 sec) w512_pint_pile.inp 3.1079980573530950 OK ( 5.87 sec) w512_pint_piglet.inp 218.99114652708658 OK ( 35.30 sec) w512_pint_qtb_fp0.inp 3.1097152626528901 OK ( 6.63 sec) w512_pint_qtb_fp1.inp 3.1102704018038825 OK ( 6.23 sec) w512_pint_qtb_fp1-1.restart 8.5170440538049590 OK ( 6.84 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.76 sec) he32_density.inp -2.1415575929544179E-005 OK ( 6.21 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 28.18 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 10.35 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 26.20 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 26.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Pimd/regtest-2 (24 of 236) done in 275.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ls-rtp (60 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.29 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629502E-002 OK ( 0.51 sec) h2o_pint_qs_nve.inp -17.137404051108668 OK ( 10.30 sec) h2o_pint_qs_nose.inp -17.129537082523932 OK ( 11.71 sec) h2o_pint_qs_nose_restart.inp -17.129536882869257 OK ( 12.10 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.18 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.20 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.21 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.22 sec) he32_only.inp -2.1415575929544179E-005 OK ( 48.25 sec) he32_only_restart.inp -1.4377236656991926E-005 OK ( 47.63 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 46.98 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 48.07 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 48.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Pimd/regtest-1 (23 of 236) done in 310.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/SE/regtest-force-mixing (61 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 20.38 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 20.80 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 20.41 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 20.32 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 19.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-slab (48 of 236) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-xc (62 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-kp-1 c_1.inp -45.10384660417796 OK ( 9.19 sec) c_2.inp -45.68042106170797 OK ( 20.42 sec) c_3.inp -45.66762356228013 OK ( 11.53 sec) c_4.inp -45.66762356228018 OK ( 11.83 sec) c_5.inp -46.02680478900348 OK ( 7.08 sec) c_6.inp -45.65758013574595 OK ( 7.14 sec) c_gapw.inp -302.06260708401174 OK ( 17.57 sec) c_gapwxc.inp -45.66746891705029 OK ( 16.12 sec) cn_1.inp -49.27303752713691 OK ( 14.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-kp-1 (46 of 236) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hfx-wfn-fitting (63 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083291512 OK ( 10.21 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083157066 OK ( 30.03 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.79 sec) H2O-ADMMS.inp -16.85334183947311 OK ( 3.82 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905327 OK ( 29.62 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257243 OK ( 42.37 sec) O2-triplett-ADMMS.inp -31.21968910627764 OK ( 7.89 sec) H2O-ADMMS-OPTX.inp -16.85655784132829 OK ( 4.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-admm-qps (44 of 236) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-tddfpt (64 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.63 sec) base2.inp -4.08611630192434 OK ( 3.64 sec) base3.inp -4.08519715577319 OK ( 7.46 sec) str1.inp -4.08612900850098 OK ( 7.94 sec) str2.inp -32.67544573650540 OK ( 45.94 sec) str3.inp -4.08521550626912 OK ( 41.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/DFTB/regtest-scc-2 (51 of 236) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-libxc (65 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.66 sec) H+.TI.inp 0.01842623370778 OK ( 0.55 sec) He2H-.inp -0.64219584509871 OK ( 0.65 sec) H+-bloechl.inp 0.01842328533384 OK ( 0.39 sec) He2H-bloechl-md.inp -0.53855807719803 OK ( 0.79 sec) He2H-bloechl.inp -0.33998448719899 OK ( 0.37 sec) H2O-bloechl.inp -17.15579833538241 OK ( 2.59 sec) H2O-bloechl-Spl.inp -17.15578542659980 OK ( 2.77 sec) H2O-bloechl-restraint.inp -17.14839328275303 OK ( 3.56 sec) CN.inp 0.751382 OK ( 0.49 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 2.08 sec) 2H2O_bsse.inp -0.000221 OK ( 1.40 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.04 sec) 3H2O_bsse.inp -1.271091 OK ( 3.21 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 3.26 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.70 sec) H2O-langevin-1.inp -17.14549194477159 OK ( 1.20 sec) H2O-langevin-2.inp -17.14566019283183 OK ( 0.90 sec) H2O-ref-1.inp -17.14023455321826 OK ( 1.14 sec) H2O-ref-2.inp -17.14023455852142 OK ( 0.84 sec) H2O-ata.inp -17.14619644954590 OK ( 0.86 sec) CN-lowdin.inp 1.000000 OK ( 0.57 sec) H-ROKS.inp -0.47437344090953 OK ( 0.75 sec) N-ROKS.inp -9.72861898224371 OK ( 1.05 sec) O2-ROKS.inp -31.86289250210090 OK ( 4.17 sec) H+solv1.inp -0.10460403923647 OK ( 2.20 sec) H2O-solv.inp -14.76967241572262 OK ( 2.96 sec) H2O-solv2.inp -14.76967241572262 OK ( 2.69 sec) H2O-xc_none.inp -13.34544335665426 OK ( 1.81 sec) dynamics.inp -15.53408184174017 OK ( 0.43 sec) CH3OH.inp - OK ( 0.53 sec) rsgrid-dist-2.inp -17.15330028497962 OK ( 2.37 sec) rsgrid-dist-3.inp -16.47649111001164 OK ( 2.17 sec) dynamics-2.inp -17.19699427513456 OK ( 2.42 sec) ghost_overlap.inp -17.10554013166116 OK ( 2.20 sec) ghost_overlap_vdw.inp -17.10561530236850 OK ( 2.07 sec) NO2-mulliken.inp 1.000000 OK ( 3.03 sec) NO2-lowdin.inp 1.000000 OK ( 2.79 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046758 OK ( 0.81 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235402 OK ( 6.93 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571112 OK ( 15.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-3 (52 of 236) done in 108.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ot C2H4-init.inp -12.67942274233263 OK ( 0.45 sec) C2H4.inp -13.40449179372095 OK ( 2.15 sec) He2_ddapc_constraint.inp -5.12409717641065 OK ( 2.58 sec) He2_ddapc_constraint-2.inp -45.93913464363289 OK ( 2.44 sec) He2_ddapc_constraint-3.inp -6.83736408115767 OK ( 2.70 sec) He2_none.inp -5.14307655580282 OK ( 1.27 sec) He2_none_full_all.inp -5.14633419449008 OK ( 2.93 sec) He2_none_full_single.inp -5.14635296460518 OK ( 2.48 sec) He2_none_full_inverse.inp -5.14635321361916 OK ( 2.84 sec) He2_lumos.inp - OK ( 7.28 sec) H2O-geo-ot-evals.inp -16.79779859561404 OK ( 1.21 sec) H2O-geo-ot-mols.inp -33.56384349082025 OK ( 2.21 sec) H2O-geo-ot-pdos.inp -17.11010057083333 OK ( 4.23 sec) H2O-geo-pdos.inp -17.11090886162136 OK ( 3.43 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 5.36 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083336 OK ( 6.17 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 5.59 sec) H2O-geo-ot-lumo-all.inp -17.08951226957503 OK ( 4.42 sec) sic_ddapc_rt.inp -13.49756230181396 OK ( 1.44 sec) He2_ddapc_constraint-4.inp -5.11306984458346 OK ( 2.98 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 9.97 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 6.27 sec) sic_energy.inp -16.68885651350376 OK ( 0.67 sec) C2H4-elf.inp -13.40989428665442 OK ( 2.44 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.26 sec) He_a_xz.inp -2.79892418663782 OK ( 0.21 sec) He_a_yz.inp -2.79892418663782 OK ( 0.55 sec) He_a_xy.inp -2.79892418663782 OK ( 0.38 sec) He_a_x.inp -2.79893091482718 OK ( 0.35 sec) He_a_y.inp -2.79893091482718 OK ( 0.29 sec) He_a_z.inp -2.79893091482718 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ot (53 of 236) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ps-implicit-2-2 (66 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673130 OK ( 31.57 sec) H2plus2_implicit_md.inp -0.480570779543833 OK ( 24.85 sec) Hplus_dbl_cstr_md.inp -0.240556884150051 OK ( 13.45 sec) H2O_dbl_cstr_otcg.inp -17.21985837788911 OK ( 17.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ps-implicit-2-1 (55 of 236) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-6-2 (68 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 4.50 sec) wfn_mix_1.inp -16.04727317022663 OK ( 1.75 sec) wfn_mix_2.inp -17.19408422718462 OK ( 8.95 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 6.07 sec) wfn_mix_loc-1.inp -16.86459883779106 OK ( 3.55 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 6.53 sec) wfn_mix_loc_mark-1.inp -16.75084004876643 OK ( 2.64 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.76 sec) H2O-delta-01.inp -16.81088193410585 OK ( 11.14 sec) H2O-delta-02.inp -17.17819891050734 OK ( 5.13 sec) H2O-delta-03.inp -16.81088185881392 OK ( 10.98 sec) H2O-delta-04.inp -17.17819854564469 OK ( 6.16 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 6.63 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 3.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-rtp-3 (56 of 236) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-1 (67 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-12 (69 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863472 OK ( 5.81 sec) argon06.inp -85.15930663357962 OK ( 3.16 sec) argon07.inp -84.99398235205155 OK ( 7.19 sec) argon08.inp -85.02799062154799 OK ( 6.80 sec) argon09.inp -85.03363749232176 OK ( 4.03 sec) argon10.inp -85.03362446785525 OK ( 4.26 sec) argon11.inp -84.67837136853495 OK ( 7.24 sec) argon12.inp -84.67843111943688 OK ( 10.33 sec) argon13.inp -84.82011218856277 OK ( 6.32 sec) argon14.inp -84.69943317947252 OK ( 3.32 sec) argon-beef.inp -42.46387625350550 OK ( 13.13 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.61 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.06 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.98 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dft-vdw-corr-3 (57 of 236) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-lvlshift (70 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945006 OK ( 0.71 sec) NO2_lsd.inp -41.80953286582598 OK ( 2.10 sec) Ar-2.inp -21.04944232945006 OK ( 0.77 sec) Ar-3.inp -21.04610871679237 OK ( 0.60 sec) H2O_tddfpt.inp - OK ( 3.40 sec) H2O-tddfpt-saop.inp -17.25120086999037 OK ( 7.38 sec) Ar-4.inp -21.02354170107187 OK ( 1.39 sec) Ar-5.inp -20.99356122928001 OK ( 0.79 sec) pyridine.inp -57.88808977114640 OK ( 1.66 sec) Ar-12.inp -20.98454527375585 OK ( 0.17 sec) Ar-6.inp -63.10192148105190 OK ( 0.46 sec) Ar-7.inp -63.10192148105186 OK ( 0.59 sec) Ar-8.inp -63.10192148105186 OK ( 0.50 sec) Ar-9.inp -63.29915444324064 OK ( 0.82 sec) Ar-10.inp -63.29916456439323 OK ( 0.82 sec) Ar-11.inp -63.29916456439324 OK ( 0.83 sec) Ar-13.inp -21.19887771998747 OK ( 2.12 sec) K2.inp -0.37652979291129 OK ( 1.79 sec) H2.inp -1.06345574964568 OK ( 0.39 sec) H2O-geoopt.inp -17.15265558923485 OK ( 2.23 sec) H2O-fixed.inp -17.15247383311389 OK ( 1.91 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.82 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.84 sec) H2-inpp.inp - OK ( 0.42 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.52 sec) core_pp_1.inp -17.06757316657722 OK ( 0.26 sec) core_pp_2.inp -16.52445511125475 OK ( 0.56 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.18 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.74 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.33 sec) H2O-none.inp -17.64549062021285 OK ( 0.60 sec) H2O-noheader.inp -17.64549062021285 OK ( 0.28 sec) h4.t1.inp -2.09271001057167 OK ( 0.39 sec) h4.t2.inp -1.16908577342979 OK ( 0.49 sec) h4.t3.inp -2.02728809228231 OK ( 0.67 sec) h4.t4.inp 2.20545334176723 OK ( 0.57 sec) h4.t5.inp -2.09271001057167 OK ( 0.54 sec) h2.t1.inp -1.13667556231480 OK ( 5.24 sec) h2.t2.inp -1.13667556231480 OK ( 4.72 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 22.10 sec) Li2-1-nSCF-EV.inp -3.56444711606908 OK ( 0.88 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.73 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.80 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.69 sec) Ne_debug.inp -34.33457110273915 OK ( 2.83 sec) ghost_md.inp 0.00000000000000 OK ( 2.56 sec) hf.inp -19.51410572421856 OK ( 0.32 sec) He_PBE.inp -1.14398524502663 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-1 (54 of 236) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-plus_u (71 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.31 sec) ch2o-2.inp -5.75087368892707 OK ( 0.14 sec) ch2o-3.inp -5.75463060809440 OK ( 0.39 sec) H+.inp 0.23499952945092 OK ( 0.73 sec) ch2o-4.inp -5.75087369849491 OK ( 0.43 sec) ch2o-5.inp -5.75463063389095 OK ( 1.12 sec) ch2o.inp -5.75087391751536 OK ( 0.13 sec) ch2o-r.inp -5.75087391754637 OK ( 0.08 sec) ch2o-p.inp -5.75087391754637 OK ( 0.20 sec) co.inp -5.04980895105760 OK ( 0.06 sec) h2o-1.inp -130.55701160134777 OK ( 2.81 sec) h2o-2.inp -130.54671457542989 OK ( 2.41 sec) h2o-3.inp -130.53135445145841 OK ( 2.24 sec) h2o-4.inp -130.55701202522681 OK ( 2.88 sec) h2o.inp -130.41378131485675 OK ( 1.22 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.43 sec) ch2o-ot1.inp -5.75817760657274 OK ( 0.18 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.16 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.18 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.18 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.14 sec) h2o-5.inp -130.55701160134777 OK ( 3.32 sec) test-lsd.inp -5.75878702495213 OK ( 0.84 sec) fa_atprop.inp -5.75463073188987 OK ( 0.45 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.22 sec) h2o_atprop.inp -130.55609411129313 OK ( 8.83 sec) h2o_md.inp -130.43511524968483 OK ( 5.71 sec) h2o_emd.inp -4.06522754234820 OK ( 2.60 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.92 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.39 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.89 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 2.04 sec) h2o_disp1.inp -130.41378131485675 OK ( 1.77 sec) h2o_disp2.inp -130.75835613183949 OK ( 1.93 sec) h2o_disp3.inp -130.76542984866686 OK ( 7.93 sec) h2o-6.inp -131.25337252595827 OK ( 10.66 sec) h2o-7.inp -131.26536755467666 OK ( 10.28 sec) h2o-atprop1.inp -130.77763634728402 OK ( 11.15 sec) h2o-atprop2.inp -131.68099550861820 OK ( 12.65 sec) h2o-atprop3.inp -131.33465894123015 OK ( 7.73 sec) c_kp1.inp -13.76936383448729 OK ( 10.02 sec) c_kp2.inp -13.76786043591554 OK ( 9.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/DFTB/regtest-scc (50 of 236) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ps-implicit-1-3 (72 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543625 OK ( 0.51 sec) geo_opt_cg_2pnt.inp -35.282422123859639 OK ( 0.49 sec) geo_opt_cg_fit.inp -35.282422125840000 OK ( 1.01 sec) geo_opt_cg_gold.inp -35.282422125930836 OK ( 0.77 sec) geo_opt_lbfgs.inp -35.282422125160934 OK ( 0.29 sec) cell_opt_direct_bfgs.inp -35.644084205321477 OK ( 0.95 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340803 OK ( 1.01 sec) cell_opt_direct_cg_gold.inp -35.644084195146640 OK ( 2.63 sec) cell_opt_direct_lbfgs.inp -35.644084204262874 OK ( 0.45 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653685 OK ( 3.56 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151173452 OK ( 1.89 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203936394 OK ( 3.87 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084205114211 OK ( 2.59 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084196242908 OK ( 1.59 sec) cs_geo_opt_bfgs.inp -34.165775691655035 OK ( 1.00 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242150 OK ( 0.67 sec) cs_geo_opt_cg_fit.inp -34.165775838192296 OK ( 1.40 sec) cs_geo_opt_cg_gold.inp -34.165775835825748 OK ( 1.48 sec) cs_geo_opt_lbfgs.inp -34.165775670048276 OK ( 0.24 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233462 OK ( 1.31 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869048977 OK ( 0.78 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578889 OK ( 2.76 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212057 OK ( 0.37 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767897 OK ( 2.03 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395821657759 OK ( 2.18 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859438439 OK ( 2.48 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395860719640 OK ( 1.67 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395813524752 OK ( 1.21 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266526 OK ( 0.46 sec) cell_sym_cubic.inp -129.122479141497763 OK ( 2.86 sec) cell_sym_hexagonal.inp -129.052065319598682 OK ( 3.58 sec) cell_sym_monoclinic.inp -129.286370354624637 OK ( 3.49 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702782597 OK ( 2.71 sec) cell_sym_none.inp -129.286370336347318 OK ( 3.62 sec) cell_sym_orthorhombic.inp -129.286369452729843 OK ( 2.79 sec) cell_sym_rhombohedral.inp -129.034371050820994 OK ( 2.28 sec) cell_sym_tetragonal_ab.inp -129.236924478867707 OK ( 2.69 sec) cell_sym_tetragonal_ac.inp -129.221951273445143 OK ( 2.57 sec) cell_sym_tetragonal_bc.inp -129.123186086823665 OK ( 2.50 sec) cell_sym_tetragonal.inp -129.236924421588355 OK ( 2.58 sec) cell_sym_triclinic.inp -129.286370328373181 OK ( 3.29 sec) cell_opt_constraint_none.inp -1210.562919201208388 OK ( 1.49 sec) cell_opt_constraint_xy.inp -1210.460826328338499 OK ( 1.51 sec) cell_opt_constraint_z.inp -1210.524637046952876 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-opt (58 of 236) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-admm-4 (73 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414315 OK ( 14.76 sec) H2-block-02.inp -5.92585104414315 OK ( 14.93 sec) H2-block-03.inp -5.92585104414315 OK ( 15.25 sec) H2-block-04.inp -5.92585104414315 OK ( 13.87 sec) H2-block-05.inp -6.05772455347401 OK ( 3.94 sec) H2-block-06.inp -5.79943194406138 OK ( 29.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hfx-block (59 of 236) done in 96.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498957 OK ( 20.61 sec) H-B3LYP-q1.inp 2.5421525801 OK ( 18.93 sec) O-B97-q6.inp 0.0006817005 OK ( 19.17 sec) O-PBE0-q6.inp 2055.4451916860 OK ( 32.07 sec) O_KG.inp 0.9385716530E-01 OK ( 0.07 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.21 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.41 sec) C_nlcc_3.inp 21.5218938584 OK ( 7.93 sec) C_nlcc_4.inp 1226.0179739634 OK ( 41.62 sec) upf1.inp -5.352864657647 OK ( 0.81 sec) upf2.inp -5.363886120382 OK ( 0.94 sec) ecp1.inp -5.362932801635 OK ( 0.08 sec) ecp2.inp -5.362932801635 OK ( 0.12 sec) ecp3.inp -14.882766372377 OK ( 0.12 sec) C_basis1.inp -37.747721651890 OK ( 0.22 sec) C_basis2.inp -37.728835366125 OK ( 0.07 sec) C_basis3.inp -13.923782735900 OK ( 0.30 sec) C_grb.inp -5.360945665362 OK ( 0.62 sec) Li_NLCC.inp 0.5527955347 OK ( 2.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/ATOM/regtest-pseudo (49 of 236) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gw-ic-model (75 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/ATOM/regtest-1 (74 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055460 OK ( 4.35 sec) H2O-ls-emd-ewindow.inp 0.05293807927657 OK ( 2.81 sec) H2O-ls-emd-ngs.inp -17.02550719537104 OK ( 1.75 sec) H2O-ls-rtp-bch.inp -17.08907706661390 OK ( 2.15 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 2.99 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 0.94 sec) H2O-ls-emd-scf-restart.inp -17.08906866055460 OK ( 1.41 sec) H2O-ls-emd-mcweeny.inp -17.08906866055431 OK ( 3.70 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987335976 OK ( 1.10 sec) emd-KG.inp -18.11820168793887 OK ( 2.17 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 2.30 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 2.74 sec) H2O-ls-emd-mixing.inp -17.08894042535734 OK ( 8.06 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817139 OK ( 63.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ls-rtp (60 of 236) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-almo-md (76 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 5.77 sec) IC_wavefunction_update.inp -2.50 OK ( 14.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gw-ic-model (75 of 236) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-pao-1 (77 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072630 OK ( 13.94 sec) CH3-PBE0.inp -7.36936246289280 OK ( 10.30 sec) CH3-PBE0_TC.inp -7.35880126708420 OK ( 25.50 sec) CH4-HSE06.inp -8.07752172778429 OK ( 9.01 sec) CH4-PBE0.inp -8.07859057522421 OK ( 7.61 sec) CH4-PBE0_TC.inp -8.06493647353948 OK ( 16.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hfx-wfn-fitting (63 of 236) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ri-mp2 (78 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 3.12 sec) H2O_tddfpt-t-1.inp 0.304926E+00 OK ( 5.15 sec) NO_tddfpt-s-1.inp 0.403576E+00 OK ( 12.65 sec) NO_tddfpt-t-1.inp 0.370449E+00 OK ( 11.69 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 3.42 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 4.00 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 11.65 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 3.08 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 4.62 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 10.09 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 11.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-tddfpt (64 of 236) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-almo-2 (79 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.03 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.03 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.04 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.01 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.05 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.02 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443194966 OK ( 17.46 sec) 3H2_PBE.inp -0.79527067237464 OK ( 23.88 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 15.47 sec) 3H2_PBEsol.inp -0.77570074529718 OK ( 27.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-xc (62 of 236) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nonortho (80 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 98.47 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 20.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/SE/regtest-force-mixing (61 of 236) done in 121.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886946 OK ( 25.98 sec) H2O_mixed_periodic_planar.inp -17.23057683721553 OK ( 29.54 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192664 OK ( 18.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ps-implicit-2-2 (66 of 236) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/SE/regtest (82 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gapw-4 (81 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249490 OK ( 15.76 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 15.11 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272537 OK ( 15.48 sec) si8_noort_broy_wc_direct_ene.inp 555.1772187174 OK ( 15.29 sec) si8_lsd_broy_stm.inp -30.92831595105484 OK ( 5.59 sec) si8_lsd_broy_wc_ene.inp 1440.4657846760 OK ( 5.02 sec) si8_lsd_broy_wc.inp 2032.3804983811 OK ( 4.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-6-2 (68 of 236) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-7-2 (83 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205272041 OK ( 0.33 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 6.05 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 0.81 sec) H2O-qmmm-gauss-3.inp -16.83342020737359 OK ( 1.16 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.90 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 0.73 sec) H2O-qmmm-gauss-6.inp -16.78375982392696 OK ( 0.72 sec) H2O-qmmm-gauss-7.inp -16.89896479547880 OK ( 0.67 sec) H2O-qmmm-gauss-8.inp -16.87501328402680 OK ( 0.76 sec) H2O-qmmm-gauss-9.inp -16.69361998788067 OK ( 0.71 sec) H2O-qmmm-gauss-10.inp -16.76034008277382 OK ( 0.70 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.19 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 0.87 sec) H2O-qmmm-gauss-13.inp -16.67363982385438 OK ( 1.61 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.78 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.49 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.81 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.58 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 2.36 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.83 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.40 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 15.78 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359773 OK ( 20.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-1 (67 of 236) done in 79.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.26 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.69 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.16 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.11 sec) water_massive.inp -0.643671130284E+01 OK ( 1.02 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.26 sec) acn-3.inp - OK ( 0.93 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.17 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.14 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.18 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.13 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.67 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.43 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.68 sec) test_pair.inp -0.138093943980071 OK ( 0.07 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.02 sec) mfi.inp 0.433855168086E+00 OK ( 1.02 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.21 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.37 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.20 sec) H2O-constr_1_ext.inp -0.215250233164E-04 OK ( 0.17 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.20 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.57 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.54 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.18 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.31 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.69 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.62 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.56 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.69 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.59 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.12 sec) interface.inp -0.582242994901E+00 OK ( 0.09 sec) interface-2.inp - OK ( 0.14 sec) mfi_geo.inp 0.1229559807 OK ( 0.77 sec) mfi_geo2.inp 0.0119785072 OK ( 0.84 sec) mfi_geo3.inp 0.0000039863 OK ( 1.63 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.98 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.95 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.68 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.63 sec) argon_opt_cell.inp -0.1961398356 OK ( 10.08 sec) argon_opt_cell_ks.inp -0.1951725288 OK ( 9.18 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.08 sec) Si_tersoff.inp -4.9278652447 OK ( 2.35 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.67 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.57 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 ( 0.02 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-12 (69 of 236) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hfx-periodic (85 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nmr-uks-1 (84 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581143 OK ( 5.06 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 3.02 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454131 OK ( 3.57 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 7.36 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581148 OK ( 3.78 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997488 OK ( 4.51 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454521 OK ( 6.96 sec) H2O-tpssx_libxc.inp -33.88300963207324 OK ( 2.27 sec) diamond_br89_libxc_uks.inp -11.06581614935769 OK ( 35.96 sec) diamond_br89_libxc.inp -11.06581614935769 OK ( 18.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-libxc (65 of 236) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hybrid-4 (86 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133891 OK ( 1.97 sec) H2O-rks-otcg.inp 0.00810424610973 OK ( 2.80 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 2.07 sec) H2O-uks-otcg.inp 0.00708256763094 OK ( 3.98 sec) H2O-rks-diag-mulliken.inp 0.04016461184314 OK ( 1.93 sec) H2O-rks-otcg-mulliken.inp 0.04016161498118 OK ( 3.12 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 2.94 sec) H2O-uks-otcg-mulliken.inp 0.04340807278067 OK ( 3.87 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 0.94 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.27 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 1.28 sec) H2O-uks-otcg-lowdin.inp 0.03279099851075 OK ( 1.67 sec) H2O-rks-u_ramping.inp 0.04016157930864 OK ( 7.11 sec) H2O-uks-u_ramping.inp 0.04016672579619 OK ( 12.34 sec) H2O-rks-u_ramping_reset.inp 0.04016030392843 OK ( 9.23 sec) H2O-uks-u_ramping_reset.inp 0.04016518530450 OK ( 13.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-plus_u (71 of 236) done in 76.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 9.61 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 10.35 sec) c2h2-gpw-off.inp -12.47387109222236 OK ( 10.20 sec) c2h2-gpw-off.inp 0.261219 OK ( 10.34 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 10.77 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 10.79 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 10.09 sec) c2h2-gpw-restore.inp 0.261219 OK ( 9.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-lvlshift (70 of 236) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gapw (87 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/ATOM/regtest-1 Ac.inp -24338.791030114004 OK ( 0.25 sec) Ag.inp -5315.691187428837 OK ( 0.47 sec) Al.inp -242.815232497779 OK ( 0.30 sec) Am.inp -30427.792798441711 OK ( 0.55 sec) Ar.inp -526.694446799817 OK ( 0.28 sec) As.inp -2260.822276847644 OK ( 0.46 sec) At.inp -21838.167125322620 OK ( 0.09 sec) Au.inp -19017.203789898114 OK ( 0.14 sec) Ba.inp -8135.267022793012 OK ( 0.25 sec) Be.inp -12.028666750855 OK ( 0.06 sec) Bi.inp -21538.492056252468 OK ( 0.67 sec) B.inp -24.642996122822 OK ( 0.49 sec) Bk.inp -29092.102935137107 OK ( 0.31 sec) Br.inp -2573.230344502085 OK ( 0.05 sec) Ca.inp -36.624348718726 OK ( 0.15 sec) Cd.inp -4755.162250522532 OK ( 0.05 sec) Ce.inp -7580.953295739574 OK ( 0.20 sec) Cf.inp -32945.088998310348 OK ( 0.12 sec) C.inp -37.800453482379 OK ( 0.28 sec) Cl.inp -12.014421996940 OK ( 0.06 sec) Cm.inp -32145.587504854975 OK ( 0.09 sec) Co.inp -1380.064008932945 OK ( 0.24 sec) Cr.inp -1048.280115347587 OK ( 0.28 sec) Cs.inp -7783.852858866952 OK ( 0.40 sec) Cu.inp -1660.947580362257 OK ( 0.50 sec) Dy.inp -12424.359254432275 OK ( 0.39 sec) Er.inp -13365.376348109601 OK ( 0.28 sec) Es.inp -28975.418149043016 OK ( 0.05 sec) Eu.inp -11038.900942216133 OK ( 0.51 sec) Fe.inp -1269.185907354047 OK ( 0.16 sec) F.inp -24.155930244393 OK ( 0.09 sec) Fm.inp -31274.345815344779 OK ( 0.34 sec) Fr.inp -24256.533496930224 OK ( 0.34 sec) Ga.inp -141.305136524844 OK ( 0.25 sec) Gd.inp -10382.687670791565 OK ( 0.23 sec) Ge.inp -2076.605271023549 OK ( 0.64 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084755 OK ( 0.28 sec) Hg.inp -18489.969415112231 OK ( 0.63 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656388 OK ( 0.37 sec) I.inp -6277.337937891365 OK ( 0.02 sec) In.inp -5742.002592064518 OK ( 0.37 sec) Ir.inp -16809.392853649362 OK ( 0.37 sec) K.inp -599.894767798058 OK ( 0.03 sec) Kr.inp -1202.238539503374 OK ( 0.11 sec) La.inp -8907.178393447812 OK ( 0.11 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558703 OK ( 0.18 sec) Lu.inp -13847.754838320005 OK ( 0.13 sec) Md.inp -32034.920390459174 OK ( 0.25 sec) Mg.inp -199.838235999807 OK ( 0.11 sec) Mn.inp -1148.426745992359 OK ( 0.30 sec) Mo.inp -7.280764062212 OK ( 0.10 sec) Na.inp -162.164361900050 OK ( 0.79 sec) Nb.inp -3788.706944734594 OK ( 0.23 sec) Nd.inp -9285.360557295489 OK ( 0.60 sec) Ne.inp -128.741292431383 OK ( 0.43 sec) Ni.inp -1507.584369129008 OK ( 0.43 sec) N.inp -54.324392743876 OK ( 0.11 sec) No.inp -32781.062987846992 OK ( 0.14 sec) Np.inp -26324.227023421870 OK ( 0.26 sec) O.inp -74.916452218172 OK ( 0.18 sec) Os.inp -16293.593739778853 OK ( 0.28 sec) Pa.inp -25009.637645804334 OK ( 0.22 sec) Pb.inp -19523.620036653574 OK ( 0.59 sec) Pd.inp -4937.941493761912 OK ( 0.63 sec) P.inp -341.025422074613 OK ( 0.66 sec) Pm.inp -9651.249736044903 OK ( 0.32 sec) Po.inp -20670.502303047491 OK ( 0.27 sec) Pr.inp -8895.969300207920 OK ( 0.29 sec) Pt.inp -16995.855824396462 OK ( 0.29 sec) Pu.inp -27028.459891878876 OK ( 0.44 sec) Ra.inp -14723.104398983776 OK ( 0.12 sec) Rb.inp -2936.319637163678 OK ( 0.48 sec) Re.inp -15779.783125021488 OK ( 0.12 sec) Rh.inp -4682.991529519685 OK ( 0.06 sec) Rn.inp -21819.776384259385 OK ( 0.49 sec) Ru.inp -4438.882360361481 OK ( 0.33 sec) Sb.inp -6310.230407621429 OK ( 0.25 sec) Sc.inp -758.665287388328 OK ( 0.30 sec) Se.inp -2401.120959563851 OK ( 0.31 sec) Si.inp -289.360567005379 OK ( 0.30 sec) S.inp -398.093297681921 OK ( 0.30 sec) Sm.inp -10038.122558654824 OK ( 0.49 sec) Sn.inp -6019.814831869660 OK ( 0.26 sec) Sr.inp -3129.388218546489 OK ( 0.20 sec) Ta.inp -14795.474901677397 OK ( 0.29 sec) Tb.inp -11229.649115708393 OK ( 0.33 sec) Tc.inp -4206.714144398884 OK ( 0.21 sec) Te.inp -6614.277191170428 OK ( 0.34 sec) Th.inp -24362.665311390021 OK ( 0.33 sec) Ti.inp -849.069869775763 OK ( 0.30 sec) Tl.inp -18964.980392422698 OK ( 0.14 sec) Tm.inp -12943.673231341256 OK ( 0.44 sec) U.inp -25598.130377186157 OK ( 0.76 sec) V.inp -941.660675122608 OK ( 0.15 sec) W.inp -15283.018032218455 OK ( 0.32 sec) Xe.inp -5307.534782330838 OK ( 0.18 sec) Yb.inp -13395.794054369209 OK ( 0.18 sec) Y.inp -3333.557345854175 OK ( 0.10 sec) Zn.inp -1699.535304184783 OK ( 0.07 sec) Zr.inp -3536.662607697584 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/ATOM/regtest-1 (74 of 236) done in 69.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 5.60 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824594 OK ( 4.56 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540839 OK ( 5.13 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824594 OK ( 4.65 sec) MD-1.inp -8.09070010110665 OK ( 19.01 sec) MD-2_OT.inp -8.08815690727660 OK ( 18.55 sec) MD-2_no_OT.inp -8.08817594712530 OK ( 17.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-admm-4 (73 of 236) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest-2-2 (90 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nmr-6 (88 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653777 OK ( 13.05 sec) almo-md-full-x-then-scf.inp -136.986095053499355 OK ( 20.16 sec) almo-md-no-aspc.inp -136.473484271103160 OK ( 6.74 sec) xalmo-scf-md.inp -136.705599282831798 OK ( 12.34 sec) almo-md.inp -136.622582483465862 OK ( 7.64 sec) almo-md-wannier.inp -136.473478972490227 OK ( 4.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-almo-md (76 of 236) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gapw-1 (91 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ot-1 (89 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 19.78 sec) Ar_mixed_planar.inp -21.07446762463986 OK ( 17.76 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739781 OK ( 3.11 sec) Ar_spatial_dep_dielec.inp -33.08869360710991 OK ( 11.28 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132565 OK ( 36.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ps-implicit-1-3 (72 of 236) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ps-implicit-1-1 (92 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911984 OK ( 1.11 sec) H2_pao_exp.inp -1.160920889690758 OK ( 12.50 sec) H2_pao_fock.inp -1.160920879043056 OK ( 11.60 sec) H2_pao_rotinv.inp -1.160920882471247 OK ( 3.68 sec) H2_pao_gth.inp -1.160920853939178 OK ( 7.03 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 5.25 sec) H2_pao_exp_checkgrad.inp - OK ( 1.91 sec) H2_pao_fock_checkgrad.inp - OK ( 3.42 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.28 sec) H2_pao_gth_checkgrad.inp - OK ( 5.91 sec) H2_pao_fock_checkforces.inp - OK ( 4.27 sec) H2_pao_rotinv_checkforces.inp - OK ( 4.41 sec) H2O_hybrid_ML.inp -17.187378917455746 OK ( 2.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-pao-1 (77 of 236) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-pao-4 (93 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nonortho graphite.inp -0.192814784469E+02 OK ( 1.57 sec) graphite2.inp -0.192700098818E+02 OK ( 1.67 sec) graphite3.inp -0.192814784453E+02 OK ( 1.61 sec) graphite-stm.inp - OK ( 11.40 sec) graphite-lumo.inp -15.517030 OK ( 3.10 sec) graph_b111.inp 2.15955388E+01 OK ( 16.84 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 25.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nonortho (80 of 236) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-kind (94 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557669712708 OK ( 15.35 sec) RI_MP2_H2O_MME.inp -17.054236987683776 OK ( 4.71 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834581 OK ( 9.08 sec) RI_MP2_CH3.inp -7.284101370683140 OK ( 6.84 sec) opt_basis_O_ext_init.inp -0.09704622649792 OK ( 9.34 sec) opt_basis_O_auto_gen.inp -0.09700205133737 OK ( 12.64 sec) opt_basis_O_num_func.inp -0.09706582007414 OK ( 9.69 sec) RI_MP2_CH3_auto.inp -7.284024028956113 OK ( 6.43 sec) RI_MP2_H2O_svd.inp -17.049450983959122 OK ( 5.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ri-mp2 (78 of 236) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-polar (95 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420388 OK ( 0.24 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420359 OK ( 0.26 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.40 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310768 OK ( 0.36 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672430 OK ( 0.48 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742037 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333527 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839822 OK ( 0.73 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699365 OK ( 0.54 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934863 OK ( 0.54 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535907 OK ( 0.32 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410275 OK ( 0.36 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843884 OK ( 0.52 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997878 OK ( 0.55 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055678 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735395 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106147 OK ( 0.57 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.52 sec) UO2-switch2binary_restart-1.inp -77.426302152734991 OK ( 0.48 sec) UO2-switch2binary_restart-2.inp -77.379440574248093 OK ( 0.50 sec) UO2-switch2binary_restart-3.inp -77.372160495540030 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763579 OK ( 0.70 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559372 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520625 OK ( 1.25 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293532 OK ( 1.43 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617041 OK ( 1.28 sec) UO2-2x2x2-genpot_units.inp -77.461096432231287 OK ( 0.46 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232709 OK ( 0.35 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309741 OK ( 1.19 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722387 OK ( 0.53 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219568 OK ( 1.41 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455275 OK ( 0.39 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101376 OK ( 1.32 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618113 OK ( 0.62 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460064 OK ( 1.09 sec) UO2-2x2x2-cascade-1.inp -77.223324647988477 OK ( 3.55 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455260 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115093 OK ( 0.49 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089738 OK ( 0.30 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549266 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266506 OK ( 0.67 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972937 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232624 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377169 OK ( 0.53 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543743 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915209 OK ( 0.61 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499302 OK ( 0.43 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070722 OK ( 0.79 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067667 OK ( 0.24 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070921 OK ( 0.32 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827844986 OK ( 0.95 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827854592 OK ( 0.26 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854933 OK ( 0.28 sec) UO2-4x4x4-fixd.inp -619.588154772226630 OK ( 0.78 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.32 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.39 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.73 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-7-2 (83 of 236) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-5 (96 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414223 OK ( 0.83 sec) H2O-gapw-all.inp -75.88129901176889 OK ( 0.78 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.40 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.38 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.37 sec) H2O-gapwxc-gth.inp -17.16421780562203 OK ( 1.54 sec) H2S-gapw.inp -11.26886317833894 OK ( 0.71 sec) HF_gapw_all_LB.inp -98.78814781393548 OK ( 0.77 sec) OF_gapw_all_lsd_LB.inp -174.10093735008658 OK ( 2.04 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.57 sec) He2-all.inp -5.00398521082518 OK ( 0.97 sec) He2-all-md.inp -5.02915069972331 OK ( 4.89 sec) H2O-gapw-gth-pvh.inp -17.16034506414222 OK ( 0.86 sec) H2O-gapw-all_noortho.inp -75.88145710711667 OK ( 1.63 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.84 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.68 sec) Be_GAPW.inp -14.78558413889809 OK ( 0.79 sec) Na_atom.inp -154.80563563672908 OK ( 3.27 sec) h2o_dist.inp -17.10541211310302 OK ( 2.18 sec) H2S-gapw-gop.inp -11.25667348915702 OK ( 1.71 sec) H2S-gapw-ot.inp -11.03318649902713 OK ( 0.62 sec) H2S-gapw-gop-ot.inp -11.25777225793831 OK ( 2.01 sec) xrd.inp - OK ( 1.49 sec) HF_gapw_TPSS.inp -100.48458714803400 OK ( 19.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gapw (87 of 236) done in 59.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992117 OK ( 4.08 sec) almo-no-deloc.inp -137.557304848837788 OK ( 3.99 sec) s-almo-no-deloc.inp -376.101195076451916 OK ( 6.94 sec) FH-chain.inp -98.108319996672037 OK ( 4.83 sec) ion-pair.inp -115.006279649267753 OK ( 39.04 sec) LiF.inp -127.539319485655767 OK ( 11.26 sec) zero-electron-frag.inp -98.728605260047061 OK ( 7.46 sec) matrix-iterate.inp -127.379124535900829 OK ( 12.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-almo-2 (79 of 236) done in 94.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gapw-4 CO.inp -111.98853660284720 OK ( 0.83 sec) CO_xastpxfh.inp -92.34078808086207 OK ( 2.32 sec) CO_xastpxfh_locall.inp -92.76703520816115 OK ( 2.97 sec) CO_xastpxfh_150Ry.inp -92.84739365620366 OK ( 4.31 sec) CO_xastpxfh_pdos.inp -92.34078808086296 OK ( 2.82 sec) H2O_gpw.inp -17.10774257571049 OK ( 3.49 sec) Ne-BP.inp -128.04346037104085 OK ( 3.36 sec) H2O_gpw_full_gapw.inp -17.10774257571078 OK ( 3.00 sec) H2O_Onopaw.inp -17.10774257571103 OK ( 3.64 sec) H2O_allnopaw.inp -16.14000416613475 OK ( 14.37 sec) H2O_Hnopaw_pp.inp -14.67461511721807 OK ( 0.60 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.85 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.73 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.77 sec) H2O_Onopaw_gop.inp -17.10699808931055 OK ( 3.02 sec) Fe.inp -1169.32261586003960 OK ( 0.96 sec) H2O_constant_extpot_GAPW.inp -17.15693243216041 OK ( 4.49 sec) H2O_uniform_efield_GAPW.inp -17.15696477358600 OK ( 7.22 sec) O2_xas_beta_spin.inp -20.79715367779690 OK ( 6.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gapw-4 (81 of 236) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-almo-1 (99 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246127 OK ( 2.79 sec) ZrF2-PM6.inp -986.05934590946845 OK ( 0.62 sec) Hg_cat.inp -17.60873200000000 OK ( 0.11 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.05 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.03 sec) Fe2.inp -841.18110698087821 OK ( 0.20 sec) FeC.inp -545.05816363206441 OK ( 0.21 sec) FeH_1cat.inp -427.83088810217509 OK ( 0.25 sec) FeH_7cat.inp -144.32569270051397 OK ( 0.12 sec) FeH_8cat.inp -46.77363824958217 OK ( 0.17 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.05 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348173 OK ( 2.60 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488246764 OK ( 2.86 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.75 sec) c2h5cl.inp -567.95662868872864 OK ( 9.90 sec) sio2.inp -655.26147156431921 OK ( 3.96 sec) stp1.inp -1789.84713338782649 OK ( 0.25 sec) stp2.inp -1866.80999960501481 OK ( 0.32 sec) stp3.inp -1830.57737362865487 OK ( 0.43 sec) stp4.inp -1855.59205973407438 OK ( 0.30 sec) stp6.inp -1789.84713338782490 OK ( 0.18 sec) scan_zn_1w_cp2k.inp -282.31129947389360 OK ( 2.10 sec) zn_1w_debug.inp -329.29454943634278 OK ( 10.27 sec) H2O-32.inp -10178.11028409501159 OK ( 5.50 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983691 OK ( 0.28 sec) 2h2o_disp1.inp -649.05174548613707 OK ( 0.15 sec) 2h2o_disp2.inp -649.05174548613707 OK ( 0.23 sec) 2h2o_disp3.inp -649.14047694571354 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest-2-2 (90 of 236) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-1-4 (100 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.92 sec) CH4-PBE0_TC.inp -7.94392207396067 OK ( 5.89 sec) CH3-PBE0_TC.inp -7.34351803812913 OK ( 6.64 sec) CH3-PBE0_TC_LRC.inp -7.35848767040134 OK ( 12.73 sec) CH4-PBE0_TC_LRC.inp -7.96099821194760 OK ( 8.40 sec) farming-1.inp - OK ( 12.17 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853725 OK ( 1.77 sec) Ne-periodic-shortrange.inp -772.98184640121053 OK ( 10.69 sec) wB97X-V.inp -1.11098988553660 OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hybrid-4 (86 of 236) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest-3-4 (101 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504308854 OK ( 2.93 sec) H2O-trunc-auto.inp -75.99943504308847 OK ( 3.19 sec) H2O-coul-0.inp -76.02314790926961 OK ( 2.50 sec) H2O-trunc-auto-md.inp -0.752385976593E+02 OK ( 5.01 sec) CH3-trunc-auto.inp -39.13005530521970 OK ( 3.39 sec) CH3-trunc-1.inp -39.36116309774748 OK ( 4.37 sec) CH3-trunc-auto-md.inp -0.387264302052E+02 OK ( 9.62 sec) CH3-coul-0.inp -39.39910229689059 OK ( 4.29 sec) h2o-respa.inp -76.02310918726207 OK ( 19.42 sec) h2o-respa_restart.inp -76.02267217092374 OK ( 13.43 sec) H2O-id-auto.inp -88.00800458674918 OK ( 2.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hfx-periodic (85 of 236) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mp2-3 (102 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nmr-1 (97 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.78 sec) mol.inp -0.713831957463E+02 OK ( 22.11 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.21 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.21 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.04 sec) water_3_fdbg.inp -348.94150458005089 OK ( 1.19 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 1.50 sec) water_3_full.inp -12.8190719912 OK ( 1.08 sec) water_3_full_num.inp -12.8190719693 OK ( 0.90 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.76 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.70 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.83 sec) zwitt.inp -0.336338875788E+02 OK ( 3.75 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 8.20 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.26 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 8.01 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 9.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/SE/regtest (82 of 236) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sccs-2 (103 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681317E+03 OK ( 5.30 sec) O2-UKS-NMR-2.inp 0.681849E+03 OK ( 6.31 sec) O2-UKS-NMR-3.inp 0.681219E+03 OK ( 5.30 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.52 sec) O2-UKS-NMR-5.inp 0.681850E+03 OK ( 6.54 sec) O2-UKS-NMR-6.inp 0.681849E+03 OK ( 6.83 sec) O2-UKS-NMR-7.inp 0.681338E+03 OK ( 6.22 sec) O2-UKS-NMR-8.inp 0.681849E+03 OK ( 5.71 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 5.36 sec) O2-UKS-NMR-10.inp 0.681338E+03 OK ( 6.00 sec) O2-UKS-NMR-11.inp 0.681804E+03 OK ( 6.29 sec) O2-UKS-NMR-12.inp 0.681093E+03 OK ( 5.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nmr-uks-1 (84 of 236) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dm-ls-scf-3 (104 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.12 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.38 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.57 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.72 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.95 sec) no-gapw-1.inp 0.243661E+04 OK ( 5.49 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.37 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.71 sec) no-gapw-4.inp 0.329469E+03 OK ( 4.53 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.83 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.79 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.68 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 5.00 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 4.71 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.33 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.85 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.35 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.08 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.36 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.48 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.80 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nmr-6 (88 of 236) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ot-2 (98 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hole-funct (105 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ot-1 H2O.inp -17.13993164015303 OK ( 1.21 sec) H2O-print.inp -17.13993164015303 OK ( 4.04 sec) H2O-OT-1.inp -17.13993288492845 OK ( 1.95 sec) H2O-OT-2.inp -17.13993271168262 OK ( 1.48 sec) H2O-OT-3.inp -17.14010565282613 OK ( 5.64 sec) H2O-OT-4.inp -17.13983663781182 OK ( 0.87 sec) H2O-OT-5.inp -17.14028119979588 OK ( 0.50 sec) H2O-OT-6.inp -17.14023441029537 OK ( 2.40 sec) H2-1.inp -0.81434928939886 OK ( 1.73 sec) H2-2.inp -0.80551808334119 OK ( 1.49 sec) H2-3.inp -0.81893458480537 OK ( 2.02 sec) Ar-14.inp -20.95260103651542 OK ( 0.29 sec) Ar-15.inp -20.94915328744440 OK ( 0.45 sec) Ar-16.inp -20.95260103651541 OK ( 0.29 sec) Ar-17.inp -20.94915310647808 OK ( 0.37 sec) Ar-18.inp -20.95260103651541 OK ( 0.38 sec) Ar-19.inp -20.94915329488925 OK ( 0.43 sec) Ar-20.inp -20.95260103651541 OK ( 0.31 sec) Ar-21.inp -20.94915329581157 OK ( 0.46 sec) H2O-7.inp -16.61131961071498 OK ( 0.41 sec) H2O-8.inp -16.81098264028681 OK ( 1.54 sec) H2O-9.inp -16.81101028499618 OK ( 0.86 sec) H2O-10.inp -16.81101154767016 OK ( 0.94 sec) H2O-OT-ASPC-1.inp -17.13993294716182 OK ( 2.38 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 2.00 sec) H2O-OT-ASPC-3.inp -17.13994199188306 OK ( 2.52 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 2.49 sec) H2O-OT-ASPC-5.inp -17.13993068757216 OK ( 1.31 sec) H2O-OT-ASPC-6.inp -17.13941008471565 OK ( 1.16 sec) H2O-bs_input.inp -17.13993294311398 OK ( 1.15 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 2.70 sec) H2O-broyden-2.inp -17.16049547895453 OK ( 2.59 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 2.16 sec) H2O-magnetic.inp 0.00000000 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ot-1 (89 of 236) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/MC/regtest (106 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005035 OK ( 6.93 sec) H2_dist_0.9_pao.inp -1.153696829898633 OK ( 7.40 sec) H2_dist_1.2_pao.inp -1.105593015894109 OK ( 6.09 sec) H2_dist_0.9_GP.inp -1.153605590903926 OK ( 1.04 sec) H2_dist_0.9_NN.inp -1.153602373734504 OK ( 2.94 sec) H2_dist_0.9_LAZY.inp -1.153510619361380 OK ( 0.68 sec) H2_GP_pot_checkforces.inp - OK ( 4.64 sec) H2_GP_overlap_checkforces.inp - OK ( 4.54 sec) H2_GP_r12_checkforces.inp - OK ( 4.58 sec) H2_LAZY_checkforces.inp - OK ( 4.23 sec) H2_NN_r12_checkforces.inp - OK ( 7.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-pao-4 (93 of 236) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest-3-2 (107 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549434 OK ( 13.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sccs-2 (103 of 236) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-bs (108 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725432448 OK ( 7.43 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265901 OK ( 8.76 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 18.05 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 18.98 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467315 OK ( 1.96 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467316 OK ( 1.81 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 5.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ps-implicit-1-1 (92 of 236) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dft-filtermat (109 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-kind ch2o_1.inp -22.56644338703049 OK ( 0.71 sec) ch2o_2.inp -22.56644338703049 OK ( 0.92 sec) ch2o_3.inp -59.93603129436774 OK ( 0.97 sec) ch2o_4.inp -59.93603129436775 OK ( 0.65 sec) ch2o_5.inp -22.56644338703050 OK ( 0.74 sec) ch2o_6.inp -59.93603129436735 OK ( 0.70 sec) ch2o_7.inp -22.56644338703049 OK ( 0.67 sec) ch2o_8.inp -22.56644338703049 OK ( 0.62 sec) ch2o_9.inp -22.56644338703049 OK ( 0.69 sec) H2_upf.inp -1.13501868290398 OK ( 8.13 sec) H2O_upf.inp -17.11482283395592 OK ( 13.53 sec) CH2O_upf.inp -22.74200371480752 OK ( 17.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-kind (94 of 236) done in 52.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gapw-1 CO.inp -110.24233125204938 OK ( 0.40 sec) CO_xastphh.inp -100.25171072119568 OK ( 0.83 sec) CO_xastphh_r.inp -90.51322995242421 OK ( 1.55 sec) CO_xastpfh.inp -79.09997117400292 OK ( 2.09 sec) CH3SH_xastpfh_overlap.inp -430.51912534155264 OK ( 19.91 sec) CH3SH_xastpfh_list.inp -430.51907934798345 OK ( 5.27 sec) c8_pmix_gapw_all.inp -302.63376739633441 OK ( 7.54 sec) c8_pmix_gapw_all_xashh.inp -297.77088288767175 OK ( 6.53 sec) c8_broy_gapw_all.inp -303.76231051465885 OK ( 1.77 sec) c8_broy_gapw_all_xashh.inp -296.95066303781397 OK ( 14.16 sec) CO_xastpfh_gsot.inp -79.09997113686605 OK ( 3.38 sec) CO_xastpflex.inp -104.77564814885872 OK ( 8.41 sec) CO_xastpflex_c0.3l0.7.inp -96.35061183663426 OK ( 1.17 sec) CO_xastpflex_c0.3.inp -96.24333752602726 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gapw-1 (91 of 236) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-7 (111 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878427 OK ( 8.15 sec) CH3_GPW.inp -7.299545357465922 OK ( 17.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mp2-3 (102 of 236) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-pol (112 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nmr-4 (110 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.51 sec) h2o_LRraman_loc.inp 0.00915 OK ( 10.33 sec) h2o_LRraman_noort.inp 0.02330 OK ( 3.54 sec) H2O_md_polar.inp 0.63549 OK ( 23.42 sec) xTB_LRraman.inp 0.00624 OK ( 0.25 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.26 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 2.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-polar (95 of 236) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-6 (113 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336502 OK ( 3.08 sec) almo-guess.inp -137.653042893416227 OK ( 7.53 sec) almo-scf.inp -137.652214083887657 OK ( 8.77 sec) almo-d.inp -85.963944793656196 OK ( 15.45 sec) almo-fullx.inp -137.653899517584364 OK ( 3.55 sec) almo-fullx-then-scf.inp -137.653043387705907 OK ( 5.54 sec) almo-then-wannier.inp -137.653091046048360 OK ( 4.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-almo-1 (99 of 236) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ps-implicit-1-2 (114 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931218 OK ( 4.52 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832474 OK ( 6.11 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 1.35 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 1.19 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.39 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729759 OK ( 1.99 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 1.10 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835201 OK ( 6.22 sec) CH_GV09_1.0.inp -4.43307760725268 OK ( 10.31 sec) H2O_GV09_1.0.inp -13.36025091212359 OK ( 12.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hole-funct (105 of 236) done in 51.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668801228 OK ( 6.55 sec) Al2O3.inp -202.455703790513326 OK ( 5.52 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 4.59 sec) Co_complex.inp -134.129933981248541 OK ( 1.78 sec) N3_rp_md.inp -270.165560049589544 OK ( 13.04 sec) N3_dp_md.inp -270.165693708853041 OK ( 12.86 sec) N3_rp_dp_md.inp -270.165612978410365 OK ( 13.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest-3-4 (101 of 236) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dft-vdw-corr-2 (116 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.98 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.83 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.33 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 4.19 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.50 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.21 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.38 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.75 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.36 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.76 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.67 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.06 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.92 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.80 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 11.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nmr-1 (97 of 236) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sparsity (117 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.88 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.18 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 2.30 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.77 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.53 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345748 OK ( 3.26 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 2.03 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 5.33 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621700 OK ( 3.79 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.54 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.46 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 2.19 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.13 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.06 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.31 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.49 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 2.15 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.58 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.12 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.06 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.87 sec) water_charge_array_ewald.inp -0.396497432806E-03 OK ( 0.89 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.46 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.39 sec) argon_atprop.inp -0.211229963864E+00 OK ( 0.99 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.53 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.87 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-1-4 (100 of 236) done in 63.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.56 sec) H2O-32-dftb-ls-8.inp -65.156509052448357 OK ( 0.47 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.34 sec) H2_curvy-1.inp -27.808687287777047 OK ( 2.08 sec) H2_curvy-2.inp -27.808687287777033 OK ( 5.77 sec) H2_curvy-3.inp -27.808687287777051 OK ( 2.21 sec) H2O-chebyshev-01.inp -32.574187281046832 OK ( 1.19 sec) H2O-ewindow-01.inp -17.178459065016838 OK ( 8.19 sec) H2O-dft-ecube.inp -51.496123150108950 OK ( 5.27 sec) H2O-dipole.inp 0.48621123 OK ( 4.14 sec) H2O-restart-write.inp -51.496123150108957 OK ( 4.17 sec) H2O-restart-read.inp -51.496123419141625 OK ( 1.61 sec) H2O-restart-read-curvy.inp -51.496124074418304 OK ( 2.54 sec) H2O-curvy-prop.inp -17.163926787927863 OK ( 4.22 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.46 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.45 sec) ch4_DIIS-TRS4.inp -7.995026750654139 OK ( 1.05 sec) cho_DIIS-TRS4.inp -22.137028020221507 OK ( 1.15 sec) C_TRS4.inp -5.308405873653881 OK ( 3.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dm-ls-scf-3 (104 of 236) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-admm-2 (118 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-double-hybrid-2 (119 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833326525 OK ( 8.26 sec) cu2cl6_m3_std.inp -169.43148291424887 OK ( 7.53 sec) cu2cl6_m1_clp6cud9.inp -183.98920658852964 OK ( 7.76 sec) cu2cl6_m3_clp6cud9.inp -183.76051966165892 OK ( 7.76 sec) o2.inp -31.67129696552808 OK ( 10.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-bs (108 of 236) done in 45.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641242596 OK ( 8.45 sec) Si_bulk8-2.inp -31.297821641268641 OK ( 8.24 sec) Si_bulk8-3.inp -31.297821641266406 OK ( 8.21 sec) Si_bulk8-4.inp -31.297821641258604 OK ( 8.43 sec) Si_bulk8-5.inp -31.297821640712915 OK ( 8.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dft-filtermat (109 of 236) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dm-ls-scf-1 (121 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest-2-1 (115 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396070 OK ( 3.56 sec) si8_broy_kry.inp -31.06534449827908 OK ( 5.04 sec) si8_broy_kry_r.inp -31.06537126804535 OK ( 10.18 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 3.96 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 4.35 sec) si8_broy_lsd.inp -31.14863007675819 OK ( 5.69 sec) md-01.inp -0.116386167908E+01 OK ( 5.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-7 (111 of 236) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-admm-dm (122 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 19.80 sec) JAC_us.inp -0.123302841454E+03 OK ( 21.40 sec) JAC_gen.inp -0.125331681881E+03 OK ( 20.74 sec) arginine.inp 0.109450724370E+00 OK ( 0.35 sec) arginine0.inp 0.115267385339E+00 OK ( 0.31 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.26 sec) water_reord.inp 0.183700943310E-02 OK ( 1.00 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.36 sec) liquid.inp -0.857747949868E+02 OK ( 1.57 sec) wat125.inp -0.201482786158E+01 OK ( 0.60 sec) wat125_Tanneal.inp 125.767 OK ( 0.56 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.58 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.80 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.09 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.11 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.38 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.40 sec) acn-2.inp - OK ( 0.97 sec) H2OFe-5_75-2.inp - OK ( 0.59 sec) I3.inp 0.130398739829E+02 OK ( 0.18 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-5 (96 of 236) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest (120 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-md-extrap (123 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508739 OK ( 5.29 sec) H2O_DSD-BLYP.inp -76.311305833143223 OK ( 5.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-double-hybrid-2 (119 of 236) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-double-hybrid-3 (124 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.01 sec) O2.inp -23.350344185743431 OK ( 2.44 sec) H2O-3.inp -23.374149178307960 OK ( 8.06 sec) N3-rp_colvar.inp -270.215634431174180 OK ( 10.24 sec) Periclase.inp -44.998481897022884 OK ( 2.86 sec) Periclase_2.inp -42.823082275746856 OK ( 6.78 sec) H2O-MNDO-KDSOd.inp -351.37908064005410 OK ( 2.57 sec) LM-KSDO.inp -5270.28169316246931 OK ( 5.95 sec) LM-KSDO-D.inp -5270.37710158075606 OK ( 7.72 sec) SiO2.inp -2190.75485634810047 OK ( 9.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest-3-2 (107 of 236) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ps-implicit-2-3 (125 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 0.46 sec) N3-2.inp -29.65932125329898 OK ( 1.91 sec) N3-3.inp -29.49104040706081 OK ( 2.71 sec) N3-4.inp -29.21393266861108 OK ( 2.69 sec) N3-5.inp -29.50636857428041 OK ( 4.35 sec) N3-6.inp -29.47155900795099 OK ( 2.31 sec) N3-7.inp -29.34245996477666 OK ( 2.67 sec) N3-8.inp -27.49588880555838 OK ( 1.90 sec) N3-9.inp -29.51855189744242 OK ( 1.64 sec) N3-10.inp -29.76885496572445 OK ( 1.15 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 0.69 sec) H2O-sic-ad-2.inp -16.19211475612122 OK ( 0.88 sec) H-1.inp -0.48747822927140 OK ( 0.31 sec) H-2.inp -0.48747588716604 OK ( 0.28 sec) H2O-1.inp -15.42239209734337 OK ( 0.33 sec) H2O.inp -17.16150637178227 OK ( 1.42 sec) H2O-dist-1.inp -34.28553811387586 OK ( 0.56 sec) H2O-dist-2.inp -34.28553811387586 OK ( 0.80 sec) H2O-dist-3.inp -34.28553811387584 OK ( 0.74 sec) H2O-dist-4.inp -34.28553811387584 OK ( 0.76 sec) H2O-dist-8.inp -33.47012389900131 OK ( 0.28 sec) H2_trip.inp -0.71619563505473 OK ( 0.82 sec) C-sic-1.inp -5.25260234791279 OK ( 1.55 sec) C-sic-2.inp -5.28420620593517 OK ( 1.32 sec) C_ot.inp -5.33746454516253 OK ( 0.58 sec) C_fermi.inp -5.34109284627942 OK ( 0.44 sec) Al_fermi.inp -8.17296838750618 OK ( 2.90 sec) H2O-plan-2.inp - OK ( 2.33 sec) H2O-plan-3.inp - OK ( 19.11 sec) H2O-broy.inp -15.92280592861541 OK ( 0.63 sec) H2O-dist-17.inp -33.47012389900129 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ot-2 (98 of 236) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-2-2 (126 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 1.00 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.79 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.40 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 5.40 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.83 sec) c2h2_list-1.inp 0.287924E+03 OK ( 3.77 sec) no_list-1.inp 0.111931E+04 OK ( 5.40 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.95 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 7.24 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.38 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.92 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.69 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 7.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nmr-4 (110 of 236) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-epr-1 (127 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.46 sec) MC_QS_restart.inp -51.34909000 OK ( 2.58 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.42 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.28 sec) GEMC_swap_box1.inp 0.55872200 OK ( 2.19 sec) canonical.inp 0.55333815 OK ( 0.22 sec) canonical_bias.inp 0.38566238 OK ( 0.52 sec) virial.inp -.723498E+03 OK ( 0.50 sec) hmc.inp -2.49775342 OK ( 18.73 sec) MC_QS_cluster.inp -123.50714373337335 OK ( 40.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/MC/regtest (106 of 236) done in 77.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.54 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.10 sec) JAC_distr.inp -0.123353543684E+03 OK ( 21.77 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 ( 1.29 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.51 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.42 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.73 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.21 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.13 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.59 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.62 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.63 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.07 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.13 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.23 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.11 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.14 sec) cubane_15.inp 0.1143720633 OK ( 0.60 sec) cubane_0.inp 0.1143720633 OK ( 0.61 sec) cf_genpot_debug.inp - OK ( 0.27 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.09 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.16 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.62 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.11 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.11 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.60 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.61 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.45 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.52 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-6 (113 of 236) done in 60.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320551 OK ( 5.63 sec) CH3_B2PLYP_allelec.inp -39.834792818663487 OK ( 11.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-double-hybrid-3 (124 of 236) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hybrid-3 (130 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.10 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 19.21 sec) deca_cg.inp -0.710872118265616 OK ( 0.52 sec) deca_sc.inp -0.252779471272460 OK ( 0.83 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.14 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.15 sec) nacl_cg.inp -160.303854183949881 OK ( 3.21 sec) nacl_sc.inp -160.303854183861347 OK ( 5.06 sec) quartz_cg.inp 0.110910625643E+02 OK ( 15.09 sec) quartz_sc.inp 0.110910625668E+02 OK ( 14.89 sec) flibe.inp -0.117512040363E+01 OK ( 0.24 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.04 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-pol (112 of 236) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-excl-R (131 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-4 (128 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-3 (129 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587664 OK ( 1.08 sec) Ar-ref-2.inp -42.09263109461519 OK ( 1.31 sec) Ar-ref-3.inp -42.11488990470016 OK ( 9.45 sec) Ar-ref-4.inp -42.28547136845752 OK ( 13.54 sec) Ar-ref-5.inp -42.11488990470016 OK ( 4.36 sec) Ar-ref-6.inp -42.28547136845751 OK ( 5.20 sec) Ar-ref-7.inp -42.28547136845753 OK ( 4.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sparsity (117 of 236) done in 43.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 8.92 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672462 OK ( 9.05 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209010 OK ( 10.95 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230254 OK ( 2.29 sec) Ar_neumann.inp -21.07453252008566 OK ( 23.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ps-implicit-1-2 (114 of 236) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-excl-G (133 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041159 OK ( 1.31 sec) H2-big-2.inp -27.808422055528279 OK ( 1.46 sec) H2-big-3.inp -27.808586398678845 OK ( 1.39 sec) H2-big-4.inp -27.808505168773831 OK ( 1.29 sec) H2-big-5.inp -18.233645147453608 OK ( 0.64 sec) H2-big-6.inp -18.233645147453608 OK ( 0.64 sec) H2-big-7.inp -27.808422055041152 OK ( 2.74 sec) H2-big-8.inp -27.808422055041152 OK ( 2.86 sec) H2-big-9.inp -27.808395635731483 OK ( 1.91 sec) H2-big-10.inp -27.861569273177079 OK ( 6.17 sec) H2-big-11.inp -27.861591186393618 OK ( 10.55 sec) H2-big-12.inp -27.808422055041159 OK ( 1.65 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.39 sec) H2-big-nimages.inp -27.808422055041159 OK ( 1.38 sec) H2O-32-dftb-ls-2.inp -32.574187281046832 OK ( 0.30 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 1.11 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dm-ls-scf-1 (121 of 236) done in 43.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273358 OK ( 0.06 sec) c2h4.inp -311.78373390456750 OK ( 0.06 sec) ch2o.inp -475.58698781898659 OK ( 0.12 sec) ch4.inp -180.05471494670991 OK ( 0.06 sec) ch4-restart.inp -180.05471494670991 OK ( 0.04 sec) h2o.inp -348.56201315272017 OK ( 0.25 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.34 sec) h2op.inp -325.35457974557704 OK ( 0.10 sec) hcn.inp -346.49686119222838 OK ( 0.05 sec) hf.inp -499.98506659307856 OK ( 0.22 sec) nh4.inp -256.98965446201566 OK ( 0.12 sec) st.inp -2068.33296097919128 OK ( 0.80 sec) ch4-ot.inp -180.05385433112980 OK ( 0.23 sec) h2o_lsd-ot.inp -348.56201309940315 OK ( 5.21 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.57 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.35 sec) hf_z.inp -499.28113628477740 OK ( 0.33 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.04 sec) H2O-PDDG.inp -327.87747718063770 OK ( 0.07 sec) b2h6_pm6.inp -191.26932146375535 OK ( 0.28 sec) ch2o_pm6.inp -440.23051289700749 OK ( 0.23 sec) hcn_pm6.inp -314.52868313880828 OK ( 0.34 sec) md.inp -233.396761017509334 OK ( 3.79 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.59 sec) hcl.inp -279.22122951626665 OK ( 3.65 sec) hcl_ot.inp -279.22471953339755 OK ( 10.75 sec) hcl_z.inp -279.21403016786417 OK ( 2.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest-2-1 (115 of 236) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-lrigpw (135 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/ATOM/regtest-2 (134 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-3 (132 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289279 OK ( 6.94 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372850 OK ( 7.95 sec) CH3-BP-CAUCHY.inp -7.36936246289280 OK ( 7.78 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 7.94 sec) CH4-BP-MO_DIAG.inp -8.07859057522422 OK ( 4.98 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522420 OK ( 4.60 sec) CH4-BP-NONE.inp -8.07630758920121 OK ( 4.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-admm-2 (118 of 236) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-lrigpw-2 (136 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288446 OK ( 1.57 sec) extrap-2.inp -34.29743973262726 OK ( 1.58 sec) extrap-3.inp -34.29743973259223 OK ( 1.65 sec) extrap-4.inp -23.96820372058746 OK ( 1.64 sec) extrap-5.inp -34.29743973259223 OK ( 2.19 sec) extrap-6.inp -34.29743996643139 OK ( 1.59 sec) extrap-7.inp -24.76644638274716 OK ( 1.80 sec) extrap-8.inp -34.29743818524954 OK ( 1.31 sec) extrap-9.inp -34.29743969070999 OK ( 1.92 sec) extrap-10.inp -34.29743973259222 OK ( 1.63 sec) extrap-1-far.inp -34.03789137521020 OK ( 1.41 sec) extrap-2-far.inp -34.03789135561560 OK ( 1.35 sec) extrap-3-far.inp -34.03789135566728 OK ( 1.67 sec) extrap-4-far.inp -34.03789135568094 OK ( 1.35 sec) extrap-5-far.inp -34.03789135566727 OK ( 1.50 sec) extrap-6-far.inp -34.03789123925030 OK ( 1.41 sec) extrap-7-far.inp -34.03789133026785 OK ( 1.58 sec) extrap-8-far.inp -34.03789135566643 OK ( 1.33 sec) extrap-9-far.inp -34.03789156693584 OK ( 1.65 sec) extrap-10-far.inp -34.03789135566727 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-md-extrap (123 of 236) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-admm-3 (137 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524882 OK ( 8.02 sec) CH3-BP-NONE_DM.inp -7.36784986949241 OK ( 7.45 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 8.26 sec) CH4-BP-NONE_DM.inp -8.07630758920139 OK ( 4.64 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364429 OK ( 5.12 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824594 OK ( 3.89 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 5.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-admm-dm (122 of 236) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gw-cubic (138 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest H2O-MNDO.inp -351.41062851273358 OK ( 0.06 sec) c2h4.inp -311.78373390456750 OK ( 0.08 sec) ch2o.inp -475.58698781898755 OK ( 0.14 sec) ch4.inp -180.05471494670991 OK ( 0.07 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272000 OK ( 0.30 sec) h2o_lsd.inp -348.56201315083564 OK ( 0.44 sec) h2op.inp -325.35457974557704 OK ( 0.10 sec) hcn.inp -346.49686119222838 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.23 sec) nh4.inp -256.98965446201555 OK ( 0.17 sec) st.inp -2068.33296096496042 OK ( 0.85 sec) ch4-ot.inp -180.05385433112997 OK ( 0.33 sec) h2o_lsd-ot.inp -348.56201309940354 OK ( 5.82 sec) O-ROKS.inp -316.09951999999998 OK ( 0.05 sec) O2-ROKS.inp -641.56947944509773 OK ( 0.45 sec) NO2-ROKS.inp -746.41195754911598 OK ( 0.52 sec) c2h4_rm1.inp -306.76506723638983 OK ( 0.10 sec) h2op_2.inp -329.25843416312529 OK ( 1.05 sec) h2po4.inp -2630.34613336731400 OK ( 3.83 sec) geom.inp -5484.98115383716959 OK ( 5.34 sec) b2h6_pm6.inp -191.26932146375435 OK ( 0.26 sec) ch2o_pm6.inp -440.23051289700857 OK ( 0.21 sec) hcn_pm6.inp -314.52868313880640 OK ( 0.21 sec) H2O-MNDOD.inp -351.41062850631897 OK ( 0.55 sec) hcl.inp -277.98253318495529 OK ( 0.07 sec) brcl.inp -421.70439235613446 OK ( 0.11 sec) sih_x.inp -96.26092844300443 OK ( 0.13 sec) sih_y.inp -96.26092844300446 OK ( 0.10 sec) tio.inp -349.24954119989445 OK ( 0.10 sec) tio_noheader.inp -349.24954119989445 OK ( 0.09 sec) H2O-MNDO-si.inp -351.41062850810101 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273358 OK ( 0.06 sec) h2o_gks.inp -312.50238362395925 OK ( 0.06 sec) h2o_gks_p.inp -312.50255232278306 OK ( 1.15 sec) h2o_gks_e.inp -312.28506268668906 OK ( 0.93 sec) ice-ewald-mol.inp -2502.02061965270059 OK ( 0.53 sec) ice-ewald-nomol.inp -2502.02061965270059 OK ( 0.52 sec) ice-ewald-r_cut.inp -2502.01852258319150 OK ( 0.57 sec) dimer_atprop.inp -697.08211512092407 OK ( 1.05 sec) h2o_vib.inp 1922.908930 OK ( 3.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest (120 of 236) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-double-hybrid-1 (139 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134796 OK ( 25.73 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041278 OK ( 13.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ps-implicit-2-3 (125 of 236) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mp2-4 (140 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841393 OK ( 4.53 sec) H2O-meta.inp -17.16168353864565 OK ( 4.72 sec) H2O-meta_res0.inp -17.16173774136353 OK ( 1.80 sec) H2O-meta_res1.inp -17.16200759021188 OK ( 1.16 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 2.78 sec) H2O-meta_res3.inp -17.16211383661780 OK ( 2.70 sec) H2O-tpss.inp -34.47564039699692 OK ( 1.85 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 1.94 sec) farming.inp - OK ( 4.73 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 4.15 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.31 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-2-2 (126 of 236) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sym-3 (141 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/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 ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.17 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.17 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328879 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.18 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.16 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-excl-R (131 of 236) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-6-4 (142 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.40 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.75 sec) nh3-meta-ref.inp - OK ( 0.44 sec) nh3-meta-ref2.inp - OK ( 0.12 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.64 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.66 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.81 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.67 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.66 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.60 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.09 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.07 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.25 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.23 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.18 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.22 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.06 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.23 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.27 sec) loop.inp -0.110975214201E+01 OK ( 0.42 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.16 sec) cyhex.inp 0.334467445119E-01 OK ( 0.18 sec) cycbut.inp 0.146699955633E+00 OK ( 0.20 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.10 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.10 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.11 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.09 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.93 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.20 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.35 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.16 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.19 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.21 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.67 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.62 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.16 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.14 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.60 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.73 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.81 sec) nh3-meta-walks_2r.inp 0.146633526491E-01 OK ( 0.63 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.17 sec) lewis.inp -25.423499443424987 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-4 (128 of 236) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/LIBTEST (143 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 8.76 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.26 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.82 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 7.13 sec) H2Om.inp -75.90112324269239 OK ( 6.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-epr-1 (127 of 236) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-5-vib (144 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.20 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.51 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.23 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.80 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.22 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 ( 2.60 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.36 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.44 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.37 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.49 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.20 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.30 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.29 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.92 sec) NaCl.inp -0.754271873807E+02 OK ( 0.57 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.47 sec) water_2_TS.inp -0.0007023080 OK ( 3.09 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.57 sec) argon.inp -0.0001787063 OK ( 2.22 sec) 2d_pot.inp -0.3565450054 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.27 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.39 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.48 sec) agpt.inp -0.292077327941E+01 OK ( 0.82 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.13 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 ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-3 (129 of 236) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hfx-stress (145 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346216466413 OK ( 9.99 sec) H2O_B2PLYP.inp -76.294872753305498 OK ( 5.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-double-hybrid-1 (139 of 236) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-admm-1 (146 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223442 OK ( 6.79 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401855 OK ( 3.28 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312665 OK ( 3.12 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702243 OK ( 6.99 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245514560 OK ( 2.50 sec) Li-hybrid-MCY3.inp -7.46323602712915 OK ( 10.82 sec) Ne-hybrid-MCY3.inp -128.86159937468798 OK ( 3.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hybrid-3 (130 of 236) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sym-4 (147 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.90 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.85 sec) dftd3_t6.inp -84.2986351038 OK ( 4.13 sec) dftd3_t7.inp -84.2986244998 OK ( 4.33 sec) dftd3_t8.inp -0.00115782786021 OK ( 7.04 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.86 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.73 sec) dftd3_t11.inp -84.2986400085 OK ( 4.38 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.51 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.70 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.79 sec) argon-vdW-DF1.inp -85.01056741077615 OK ( 1.27 sec) argon-vdW-DF2.inp -85.17259771466482 OK ( 1.51 sec) argon-vdW-DF-cx.inp -84.51209337687466 OK ( 1.28 sec) argon-vdW-DF1-C09.inp -84.47124087399082 OK ( 1.31 sec) argon-vdW-DF-optB88.inp -84.80655410403901 OK ( 2.37 sec) argon-vdW-DF-optPBE.inp -84.80939078848489 OK ( 2.51 sec) argon-vdW-DF2-b86r.inp -84.59933848151859 OK ( 1.30 sec) argon-vdW-DF-cx0p.inp -42.28866253952496 OK ( 20.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dft-vdw-corr-2 (116 of 236) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sym-2 (148 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.16 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.14 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 ( 0.16 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.16 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.17 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.17 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.15 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.17 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-excl-G (133 of 236) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gapw-3 (149 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.26 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 ( 0.04 sec) He_4.inp -1.344280962964 OK ( 0.04 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.11 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 ( 0.07 sec) F_5.inp -23.437623684262 OK ( 0.06 sec) U.inp -25598.253318868759 OK ( 5.72 sec) Ru.inp -15.9518066199 OK ( 2.48 sec) Ru_basis.inp -15.951806619855 OK ( 0.07 sec) Ru_conf.inp -15.9897774741 OK ( 4.23 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.04 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.05 sec) atom_5.inp -0.462506882641 OK ( 0.07 sec) atom_c1.inp -0.460470116001 OK ( 0.04 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 ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.06 sec) slater_2.inp -24.243036046108 OK ( 0.25 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.03 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0627791435 OK ( 0.17 sec) slater_7.inp -2.8616551247 OK ( 0.75 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.28 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751072 OK ( 2.96 sec) C.inp -37.799871796427 OK ( 0.35 sec) C_ADMM.inp -37.758721798836 OK ( 0.22 sec) C_tpss.inp -37.801438870459 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/ATOM/regtest-2 (134 of 236) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sym-5 (150 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.05 sec) c_27_CdSb.inp - OK ( 0.07 sec) c_27_Cementite.inp - OK ( 0.10 sec) c_27_CNCl.inp - OK ( 0.05 sec) c_27_Co2Si.inp - OK ( 0.12 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.05 sec) c_27_CuSbS2.inp - OK ( 0.07 sec) c_27_CuTe.inp - OK ( 0.06 sec) c_27_Fe2C.inp - OK ( 0.07 sec) c_27_FeB.inp - OK ( 0.07 sec) c_27_FeS2.inp - OK ( 0.05 sec) c_27_Ga3Pt5.inp - OK ( 0.07 sec) c_27_GeS.inp - OK ( 0.06 sec) c_27_gPu.inp - OK ( 0.05 sec) c_27_HgCl2.inp - OK ( 0.06 sec) c_27_I2.inp - OK ( 0.04 sec) c_27_KCNS.inp - OK ( 0.11 sec) c_27_MgB2C2.inp - OK ( 0.20 sec) c_27_MgB4.inp - OK ( 0.11 sec) c_27_MnP.inp - OK ( 0.06 sec) c_27_MoPt2.inp - OK ( 0.06 sec) c_27_PbCl2.inp - OK ( 0.06 sec) c_27_PtSn4.inp - OK ( 0.06 sec) c_27_ReSi2.inp - OK ( 0.07 sec) c_27_Sb2O3.inp - OK ( 0.08 sec) c_27_Sb2S3.inp - OK ( 0.08 sec) c_27_sGa.inp - OK ( 0.04 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.14 sec) c_27_TiS2.inp - OK ( 0.06 sec) c_27_TlF.inp - OK ( 0.06 sec) c_28_aHg.inp - OK ( 0.02 sec) c_28_arsenic.inp - OK ( 0.02 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.07 sec) c_28_CoU.inp - OK ( 0.05 sec) c_28_CuPt.inp - OK ( 0.06 sec) c_28_Ga4Ni.inp - OK ( 0.08 sec) c_28_NH3.inp - OK ( 0.09 sec) c_28_NiSSb.inp - OK ( 0.10 sec) c_29_Al12W.inp - OK ( 0.10 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.21 sec) c_29_SC16.inp - OK ( 0.08 sec) c_29_skutterudite.inp - OK ( 0.09 sec) c_2_aPu.inp - OK ( 0.08 sec) c_2_Cf.inp - OK ( 0.05 sec) c_2_P2I4.inp - OK ( 0.04 sec) c_31_aMn.inp - OK ( 0.17 sec) c_31_AsCu3S4.inp - OK ( 0.07 sec) c_31_C3Pu2.inp - OK ( 0.10 sec) c_31_cl16.inp - OK ( 0.05 sec) c_31_Cu5Zn8.inp - OK ( 0.12 sec) c_31_Fe4C.inp - OK ( 0.05 sec) c_31_MgAgAs.inp - OK ( 0.10 sec) c_31_MgSnCu4.inp - OK ( 0.10 sec) c_31_SiF4.inp - OK ( 0.06 sec) c_31_sulvanite.inp - OK ( 0.08 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.07 sec) c_32_aPo.inp - OK ( 0.08 sec) c_32_aReO3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sym-3 (141 of 236) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ri-laplace-mp2 (151 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135155 OK ( 0.73 sec) C4H10-qmmm-gauss-1.inp -27.99615935895865 OK ( 0.48 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.62 sec) C4H10-qmmm-gauss-3.inp -16.28646466218863 OK ( 1.22 sec) C4H10-qmmm-gauss-4.inp -14.20640099629948 OK ( 1.31 sec) C4H10-qmmm-gauss-5.inp -14.20640099629949 OK ( 1.25 sec) C4H10-qmmm-gauss-6.inp -14.20640099629961 OK ( 1.15 sec) C4H10-qmmm-gauss-7.inp -14.93841856898775 OK ( 1.23 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.73 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.71 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.71 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.60 sec) sio2-qmmm-gauss-1.inp -487.25602647620701 OK ( 1.51 sec) sio2-qmmm-gauss-2.inp -487.31898447629726 OK ( 1.56 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 0.89 sec) constr.inp -28.2314151412 OK ( 2.97 sec) C4H10-qmmm-gauss-12.inp -14.20640099629960 OK ( 1.27 sec) constr_hb_mm.inp -30.72831524242599 OK ( 2.16 sec) constr_hb_qm.inp -30.55019251857211 OK ( 2.17 sec) water_3_dist.inp -0.171314409831E+02 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-3 (132 of 236) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sym-1 (152 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463640 OK ( 10.99 sec) H2O_ADMM_MP2.inp -17.098151921460442 OK ( 13.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mp2-4 (140 of 236) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-4-3 (153 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198121 OK ( 4.81 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522421 OK ( 4.60 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 4.88 sec) CH4-BP-CAUCHY.inp -8.07859057522422 OK ( 4.35 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 4.76 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 5.46 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003343946 OK ( 5.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-admm-3 (137 of 236) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-1-2 (154 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664197 OK ( 1.70 sec) c8_broy.inp -43.77621008751739 OK ( 1.66 sec) c8_broy_gop.inp -44.22132785406071 OK ( 3.26 sec) c8_broy_gapw.inp -41.31719460954874 OK ( 3.35 sec) c8_broy_gapw_gop.inp -41.82739236901929 OK ( 7.01 sec) Ne_nlcc_md.inp -70.15254024270207 OK ( 5.34 sec) c8_broy_elpa.inp -43.77621008751529 OK ( 1.91 sec) Ne_GAPW_nlcc_md.inp -70.17028025545552 OK ( 4.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-6-4 (142 of 236) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-1-3 (155 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.07 sec) c_17_sCrFe.inp - OK ( 0.26 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.05 sec) c_17_TCC.inp - OK ( 0.05 sec) c_17_ThH2.inp - OK ( 0.06 sec) c_17_V4Zn5.inp - OK ( 0.08 sec) c_17_zircon.inp - OK ( 0.11 sec) c_1_AsKSe2.inp - OK ( 0.09 sec) c_1_FeS2.inp - OK ( 0.07 sec) c_21_bainite.inp - OK ( 0.13 sec) c_21_bquartz.inp - OK ( 0.14 sec) c_21_CrSi2.inp - OK ( 0.06 sec) c_21_Mg2Ni.inp - OK ( 0.07 sec) c_22_Al5C3N.inp - OK ( 0.09 sec) c_22_bgraphite.inp - OK ( 0.12 sec) c_22_BN.inp - OK ( 0.06 sec) c_22_moissanite4.inp - OK ( 0.08 sec) c_22_moissanite6.inp - OK ( 0.08 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.07 sec) c_23_Fe2P.inp - OK ( 0.07 sec) c_23_KAgCN2.inp - OK ( 0.13 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.10 sec) c_24_AlCCr2.inp - OK ( 0.09 sec) c_24_AlN3Ti4.inp - OK ( 0.12 sec) c_24_AsTi.inp - OK ( 0.07 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.06 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.13 sec) c_24_CoSn.inp - OK ( 0.05 sec) c_24_Ctb.inp - OK ( 0.07 sec) c_24_Cu2Te.inp - OK ( 0.05 sec) c_24_CuS.inp - OK ( 0.07 sec) c_24_graphite.inp - OK ( 0.05 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.06 sec) c_24_InNi2.inp - OK ( 0.08 sec) c_24_lavesC14.inp - OK ( 0.06 sec) c_24_lavesC36.inp - OK ( 0.12 sec) c_24_Li3N.inp - OK ( 0.06 sec) c_24_LiBC.inp - OK ( 0.08 sec) c_24_londsalite.inp - OK ( 0.07 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.06 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.06 sec) c_24_tridymite.inp - OK ( 0.07 sec) c_24_W2B5.inp - OK ( 0.10 sec) c_25_AgAuSe.inp - OK ( 0.19 sec) c_25_AlPS4.inp - OK ( 0.09 sec) c_25_BaS3.inp - OK ( 0.08 sec) c_27_aIrV.inp - OK ( 0.05 sec) c_27_aNp.inp - OK ( 0.06 sec) c_27_aS.inp - OK ( 0.12 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.04 sec) c_27_C3Cr7.inp - OK ( 0.27 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sym-2 (148 of 236) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-rtp-2 (156 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.09 sec) c_8_Fe2P.inp - OK ( 0.07 sec) c_8_gSe.inp - OK ( 0.07 sec) c_8_Ni3S2.inp - OK ( 0.07 sec) c_9_LiNbO3.inp - OK ( 0.08 sec) c_9_moissanite.inp - OK ( 0.08 sec) c_9_NiS.inp - OK ( 0.10 sec) c_s24_CrCl3.inp - OK ( 0.10 sec) G_C1.inp - OK ( 0.06 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.04 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.03 sec) G_C5.inp - OK ( 0.03 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.03 sec) G_C6v.inp - OK ( 0.03 sec) G_C7h.inp - OK ( 0.03 sec) G_C7.inp - OK ( 0.03 sec) G_C7v.inp - OK ( 0.03 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 ( 0.05 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.01 sec) G_D3h.inp - OK ( 0.02 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.01 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.02 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.01 sec) G_D7h.inp - OK ( 0.03 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.03 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 ( 0.08 sec) G_Kh.inp - OK ( 0.02 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.01 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.03 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sym-5 (150 of 236) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-6-3 (157 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.12 sec) wat_freq_norot.inp 1736.710173 OK ( 0.11 sec) wat_freq_freeze.inp -37.593284 OK ( 0.08 sec) wat_mode_sel.inp 3370.325146 OK ( 0.10 sec) wat_mode_sel_range.inp 1736.718534 OK ( 0.08 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.44 sec) N3dye_geoopt.inp 0.5616272352 OK ( 15.96 sec) N3dye_vib_bfgs.inp 1503.826037 OK ( 3.76 sec) N3dye_vib_bfgs2.inp 1721.151835 OK ( 1.29 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.52 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.25 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.26 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.28 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-5-vib (144 of 236) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-15 (158 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.25 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.14 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.18 sec) c_32_Ca33Ge.inp - OK ( 0.18 sec) c_32_Ca7Ge.inp - OK ( 0.34 sec) c_32_causterite.inp - OK ( 0.18 sec) c_32_cferrite.inp - OK ( 0.75 sec) c_32_Cr23C6.inp - OK ( 0.66 sec) c_32_Cr3Si.inp - OK ( 0.06 sec) c_32_CsCl.inp - OK ( 0.06 sec) c_32_Cu2Mg.inp - OK ( 0.20 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.12 sec) c_32_F3W3C.inp - OK ( 0.41 sec) c_32_fcc.inp - OK ( 0.14 sec) c_32_ferrite.inp - OK ( 0.19 sec) c_32_fluorite.inp - OK ( 0.24 sec) c_32_Ga4Ni3.inp - OK ( 0.28 sec) c_32_hausterite.inp - OK ( 0.20 sec) c_32_Heusler.inp - OK ( 0.38 sec) c_32_hferrite16.inp - OK ( 0.14 sec) c_32_hferrite54.inp - OK ( 0.25 sec) c_32_La2O3.inp - OK ( 0.11 sec) c_32_NaCl.inp - OK ( 0.30 sec) c_32_NbO.inp - OK ( 0.07 sec) c_32_NiTi2.inp - OK ( 0.33 sec) c_32_Pt3O4.inp - OK ( 0.09 sec) c_32_Sb2Tl7.inp - OK ( 0.15 sec) c_32_Si34.inp - OK ( 0.28 sec) c_32_Si46.inp - OK ( 0.17 sec) c_32_spinel.inp - OK ( 0.27 sec) c_32_UB12.inp - OK ( 0.24 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.07 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 ( 0.22 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.13 sec) c_5_Au5Mn2.inp - OK ( 0.05 sec) c_5_AuTe2.inp - OK ( 0.17 sec) c_5_B2Pd5.inp - OK ( 0.08 sec) c_5_bSe.inp - OK ( 0.08 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.06 sec) c_5_CuO.inp - OK ( 0.06 sec) c_5_FeCaSi2O6.inp - OK ( 0.13 sec) c_5_GeS2.inp - OK ( 0.07 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 ( 0.03 sec) c_5_P84.inp - OK ( 0.42 sec) c_5_PdSn2.inp - OK ( 0.06 sec) c_5_Pu.inp - OK ( 0.06 sec) c_5_ZrO2.inp - OK ( 0.06 sec) c_7_AgZn.inp - OK ( 0.06 sec) c_7_BiI3.inp - OK ( 0.06 sec) c_7_cubane.inp - OK ( 0.11 sec) c_7_FeTiO3.inp - OK ( 0.07 sec) c_7_PdAl.inp - OK ( 0.16 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sym-4 (147 of 236) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hybrid-2 (159 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.09 sec) c_10_Al3Ni2.inp - OK ( 0.09 sec) c_10_aSm.inp - OK ( 0.04 sec) c_10_BaPtSb.inp - OK ( 0.06 sec) c_10_bB.inp - OK ( 0.81 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.04 sec) c_10_CaC6.inp - OK ( 0.07 sec) c_10_caswellsiverite.inp - OK ( 0.07 sec) c_10_Fe7W6.inp - OK ( 0.11 sec) c_10_H3Ho.inp - OK ( 0.12 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.10 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 ( 0.06 sec) c_12_BPO4.inp - OK ( 0.13 sec) c_13_MoNi4.inp - OK ( 0.06 sec) c_13_PdS.inp - OK ( 0.09 sec) c_13_Te4Ti5.inp - OK ( 0.07 sec) c_14_cristaobalite.inp - OK ( 0.07 sec) c_14_keatite.inp - OK ( 0.18 sec) c_14_ST12.inp - OK ( 0.12 sec) c_15_BaS3.inp - OK ( 0.05 sec) c_15_chalcopyrite.inp - OK ( 0.09 sec) c_15_PZT.inp - OK ( 0.07 sec) c_15_stannite.inp - OK ( 0.10 sec) c_17_Al2Cu.inp - OK ( 0.06 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.08 sec) c_17_Al4Ba.inp - OK ( 0.07 sec) c_17_anatase.inp - OK ( 0.09 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.16 sec) c_17_AuCu.inp - OK ( 0.05 sec) c_17_B50.inp - OK ( 0.32 sec) c_17_bBeO.inp - OK ( 0.07 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.08 sec) c_17_Cu2Sb.inp - OK ( 0.06 sec) c_17_CuTi3.inp - OK ( 0.06 sec) c_17_Ga2Hf.inp - OK ( 0.06 sec) c_17_gCuTi.inp - OK ( 0.06 sec) c_17_HoCoGa5.inp - OK ( 0.06 sec) c_17_In2S3.inp - OK ( 0.13 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.07 sec) c_17_Mn12Th.inp - OK ( 0.08 sec) c_17_Mn3O4.inp - OK ( 0.10 sec) c_17_MoB.inp - OK ( 0.06 sec) c_17_MoSi2.inp - OK ( 0.07 sec) c_17_N2.inp - OK ( 0.03 sec) c_17_NbNi8.inp - OK ( 0.12 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sym-1 (152 of 236) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dm-ls-scf-2 (160 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gapw-3 CO.inp -113.27555193628928 OK ( 3.08 sec) CO_xastpxhh.inp -103.60211898339989 OK ( 10.74 sec) CO_xastpval.inp -113.27555193676163 OK ( 0.70 sec) CO_xastpxhh_loclist.inp -89.94440292048402 OK ( 1.61 sec) CO_xes_core1homo0.inp -112.77416154443807 OK ( 4.07 sec) CO_xes_core0.5.inp -103.51266887220334 OK ( 8.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gapw-3 (149 of 236) done in 31.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 12.47 sec) ch3.inp 2.83902802E+01 OK ( 6.57 sec) ch4-admm.inp -7.10694635E+00 OK ( 11.45 sec) h2o.inp 1.26297506E+01 OK ( 4.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hfx-stress (145 of 236) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-4-2 (161 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731283973 OK ( 9.93 sec) H2_tz2p_lri_diag.inp -1.05776908391374 OK ( 2.91 sec) H2_tz2p_lri_ot.inp -1.10263848158174 OK ( 3.05 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.54 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.71 sec) O2_debug_ints.inp - OK ( 3.51 sec) H2O_lri_stress.inp -17.14960221353977 OK ( 2.87 sec) H2O_lri_inv_autoselect.inp -17.14529622380369 OK ( 1.46 sec) H2O_lri_shg.inp -10.25090613732853 OK ( 1.68 sec) H2O_lri_molopt.inp -17.16069003141006 OK ( 12.47 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-lrigpw (135 of 236) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/DFTB/regtest-nonscc (162 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 6.78 sec) G0W0_H2O_PBE_periodic.inp 16.42 OK ( 10.87 sec) G0W0_OH_PBE.inp 11.65 OK ( 12.47 sec) G0W0_kpoints_H2O.inp 15.20 OK ( 7.20 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 2.97 sec) G0W0_OH_PBE_svd.inp 11.65 OK ( 11.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gw-cubic (138 of 236) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest-4 (164 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483387 OK ( 9.45 sec) RI_laplace_MP2_CH3.inp -7.261764758834909 OK ( 10.50 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493404 OK ( 10.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ri-laplace-mp2 (151 of 236) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-2 (163 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 2.08 sec) HeH-cdft-newton-fd1.inp -2.432124886591156 OK ( 7.05 sec) HeH-cdft-md-newton-1-1.inp -2.438122049000175 OK ( 3.57 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661478676 OK ( 4.77 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661477370 OK ( 4.61 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301739 OK ( 4.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-4-3 (153 of 236) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-shell-pol (166 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nmr-5 (165 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/LIBTEST test_01.inp - OK ( 6.01 sec) test_02.inp - OK ( 1.65 sec) test_pw.inp - OK ( 0.19 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 11.86 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.15 sec) test_cp_fm_gemm_02.inp - OK ( 0.20 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.13 sec) dbcsr_multistack.inp - OK ( 0.38 sec) dbcsr_types.inp - OK ( 0.40 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.39 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.36 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.45 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.34 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.33 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_io_1.inp - OK ( 0.10 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.38 sec) test_eri_mme_accuracy.inp - OK ( 1.30 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.50 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.39 sec) test_eri_mme_performance.inp - OK ( 3.62 sec) test_minimax.inp - OK ( 0.84 sec) test_shg_integrals_01.inp - OK ( 1.98 sec) test_shg_integrals_02.inp - OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/LIBTEST (143 of 236) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-stress (167 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.21 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.17 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.13 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.29 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.01 sec) ethene.inp 0.300193181240E-02 OK ( 0.31 sec) butane.inp 0.465913117368E-01 OK ( 1.04 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.25 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.31 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.50 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.33 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.27 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.30 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.28 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.24 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.15 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.38 sec) h2po4.inp -0.793833783008E+01 OK ( 0.77 sec) multi_psf.inp -0.379512460146E+01 OK ( 2.10 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.03 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.10 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.12 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.13 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.13 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-1-2 (154 of 236) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hirshfeld (168 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148535616 OK ( 4.20 sec) si8_lsd_broy_wc_list.inp 992.1692767731 OK ( 4.26 sec) si8_lsd_broy_wc_list_rst.inp 991.9475504204 OK ( 4.10 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 4.11 sec) c8_kerker.inp -44.11857062837856 OK ( 0.98 sec) c8_pmix.inp -43.56688833744322 OK ( 1.03 sec) c8_pmix_gapw.inp -41.11266625407769 OK ( 2.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-6-3 (157 of 236) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-image (169 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.04 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.67 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.16 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.05 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 1.08 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.42 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.70 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.07 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.49 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.55 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 1.97 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 2.40 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 2.27 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 0.93 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467507 OK ( 3.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-rtp-2 (156 of 236) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/NEB/regtest-4 (170 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289279 OK ( 6.99 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289279 OK ( 7.66 sec) CH3-BP-NONE.inp -7.36784986949240 OK ( 7.18 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 7.57 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636704029 OK ( 6.85 sec) CH3-BP-NO_CORR_GAPW.inp -38.83876742762482 OK ( 8.85 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 7.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-admm-1 (146 of 236) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-meta (171 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600325789332 OK ( 11.17 sec) 2H2O_dpa_2.inp -34.38595415843702 OK ( 11.05 sec) 2H2O_dpa_3.inp -34.38555797775387 OK ( 12.25 sec) 2H2O_dpa_4.inp -34.32111670489085 OK ( 9.83 sec) 2H2O_dpa_5.inp -34.38555806764252 OK ( 15.64 sec) 2H2O_dpa_6.inp -34.32111668622591 OK ( 14.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-lrigpw-2 (136 of 236) done in 77.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 0.44 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.94 sec) ace_ala_nme_pm6_02.inp -67.527159993648638 OK ( 1.91 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.93 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 1.08 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 1.05 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 1.10 sec) ace_ala_nme_pm6_07.inp -67.527157948574313 OK ( 1.52 sec) ace_ala_nme_pm6_08.inp -67.527158121893308 OK ( 1.96 sec) ace_ala_nme_pm6_09.inp -67.527157974120882 OK ( 1.91 sec) ace_ala_nme_pm6_10.inp -67.527164560790197 OK ( 1.12 sec) ace_ala_nme_pm6_11.inp -67.527164857033085 OK ( 1.20 sec) ace_ala_nme_pm6_12.inp -67.527164857033085 OK ( 1.16 sec) H2O-32-dftb-trs4.inp -32.574186126112373 OK ( 0.60 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.50 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dm-ls-scf-2 (160 of 236) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mp2-2 (172 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.35 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.52 sec) H+.inp 0.016349647995117 OK ( 0.47 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.28 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.06 sec) multipole_charge.inp -15.287642442896619 OK ( 0.05 sec) multipole_charge_check.inp -15.287641646632462 OK ( 0.06 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 ( 0.02 sec) multipole_zero.inp 0.113890035603409 OK ( 0.03 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.88 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.88 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.33 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 3.12 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.81 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.72 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 5.26 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105300 OK ( 3.82 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.27 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.99 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-1-3 (155 of 236) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-2-1 (174 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429196625 OK ( 8.57 sec) input_shell.inp -178.836492432748059 OK ( 8.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-shell-pol (166 of 236) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dft-vdw-corr-1 (175 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581148 OK ( 2.94 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728380 OK ( 4.47 sec) CH3-hybrid-handh-lsd.inp -39.50416074421450 OK ( 3.66 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535644 OK ( 4.18 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303293 OK ( 4.13 sec) NE-hybrid-HSE03-lda.inp -128.91384797313995 OK ( 3.85 sec) NE-hybrid-HSE06-lda.inp -128.80112152310463 OK ( 3.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hybrid-2 (159 of 236) done in 30.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.73 sec) HeH-cdft-newton-fd1backward.inp -2.80098927722040 OK ( 1.69 sec) HeH-cdft-newton-fd2.inp -2.71320460498571 OK ( 1.89 sec) HeH-cdft-newton-fd1central.inp -2.76357542205035 OK ( 2.54 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44851877269556 OK ( 5.34 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516495 OK ( 1.37 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811931809 OK ( 7.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-4-2 (161 of 236) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/xTB/regtest (177 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/DFTB/regtest (176 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.09 sec) ch2o-2.inp -5.82159061359820 OK ( 0.13 sec) ch2o-3.inp -5.81373413468792 OK ( 0.13 sec) ch2o-r.inp -5.81373413468792 OK ( 0.16 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 ( 0.13 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.68 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.62 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.45 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.75 sec) MoS.inp -2.99616182900092 OK ( 0.37 sec) n2.inp -4.86560729572791 OK ( 0.76 sec) s2.inp -4.83731808711857 OK ( 0.18 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.09 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.43 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.71 sec) co2_1.inp -8.55586246566686 OK ( 0.07 sec) co2_2.inp -8.55586246566685 OK ( 0.05 sec) co2_3.inp -8.55586246566685 OK ( 0.15 sec) si_kp1.inp -10.06358203475393 OK ( 0.79 sec) si_kp2.inp - OK ( 9.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/DFTB/regtest-nonscc (162 of 236) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-9 (178 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ot-refine-2 (173 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest-4 4ring1.inp -596.99320487753789 OK ( 2.17 sec) 4ring2.inp -596.99253712250447 OK ( 2.16 sec) 5ring1.inp -747.21035426295509 OK ( 1.89 sec) 5ring2.inp -747.21035426294929 OK ( 2.16 sec) 5ring3.inp -747.20965558445698 OK ( 2.21 sec) 6ring1.inp -896.90110401255129 OK ( 2.38 sec) 6ring2.inp -896.90118006227283 OK ( 2.33 sec) 6ring3.inp -896.90058084918076 OK ( 2.45 sec) 6ring4.inp -896.90057395767485 OK ( 1.86 sec) 6ring5.inp -896.90289451061642 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest-4 (164 of 236) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-gapw (179 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 2.36 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 4.49 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 3.41 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 7.16 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-stress (167 of 236) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-4-1 (180 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576939 OK ( 0.40 sec) htest_2.inp -17.14603641576940 OK ( 0.38 sec) htest_3.inp -17.14603641576940 OK ( 0.80 sec) htest_4.inp -17.14603641576939 OK ( 0.45 sec) htest_5.inp -17.14603641576940 OK ( 0.40 sec) htest_6.inp -17.14603641576940 OK ( 0.73 sec) htest_7.inp -17.13771713040777 OK ( 0.63 sec) htest_8.inp -17.13771713040775 OK ( 0.56 sec) htest_9.inp -17.13771713040776 OK ( 0.88 sec) hlsd_1.inp -16.81101156919300 OK ( 0.77 sec) hlsd_2.inp -16.81101156919300 OK ( 1.10 sec) hlsd_3.inp -16.81101156919301 OK ( 1.04 sec) hlsd_4.inp -16.81101156919301 OK ( 0.88 sec) hlsd_5.inp -16.81101156919301 OK ( 1.03 sec) hlsd_6.inp -16.80070757657568 OK ( 0.97 sec) hlsd_7.inp -16.80070757657569 OK ( 0.97 sec) hlsd_8.inp -16.80070757657568 OK ( 1.52 sec) hlsd_9.inp -16.80070757657566 OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hirshfeld (168 of 236) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.26 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.38 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.33 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.36 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.39 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.33 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.33 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.54 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452883E-02 OK ( 6.16 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 6.24 sec) mtd_test0_cuthill.inp -0.876148634926E-02 OK ( 6.33 sec) mtd_test0_hillslow.inp -0.975271933340E-02 OK ( 6.39 sec) mtd_test0_cuthillslow.inp -0.980794744889E-02 OK ( 6.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-15 (158 of 236) done in 40.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.87 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.56 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.72 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 6.76 sec) o2-gapw-uks-3.inp 0.106828E+04 OK ( 6.41 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 4.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nmr-5 (165 of 236) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-1-1 (182 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-chi-1 (183 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-4 (181 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.32 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.39 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.32 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.10 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.12 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.12 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.09 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.10 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.43 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.13 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.46 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.11 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.19 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.28 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.76 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.71 sec) sod.inp 0.119421504330E+02 OK ( 0.20 sec) sod2.inp 0.119421504330E+02 OK ( 0.17 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.20 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.37 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.21 sec) H2O-ST_debug.inp 0.0000019830 OK ( 5.30 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.24 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.24 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.96 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.02 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-2 (163 of 236) done in 35.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.09 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.11 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.16 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.10 sec) epc_1.inp -4.07357205844602 OK ( 0.12 sec) epc_2.inp -4.07355023693330 OK ( 0.10 sec) epc_3.inp -4.10500910796087 OK ( 0.12 sec) epc_4.inp -4.07358020377115 OK ( 0.19 sec) fdeb_1.inp - OK ( 1.24 sec) fdeb_2.inp - OK ( 1.01 sec) fdeb_3.inp - OK ( 0.98 sec) fdeb_4.inp - OK ( 1.30 sec) fdeb_5.inp - OK ( 0.77 sec) fdeb_6.inp - OK ( 1.16 sec) fdeb_7.inp - OK ( 1.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/DFTB/regtest (176 of 236) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-14 (184 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 5.45 sec) H2-vib_tc.inp -5.75148845 OK ( 5.71 sec) H2O-2.inp -17.14619644954590 OK ( 0.92 sec) H2O-3.inp -17.14553123459408 OK ( 0.94 sec) H2O-4.inp -17.14677584574921 OK ( 1.04 sec) ZrO.inp -62.20520122489677 OK ( 0.62 sec) Ar-12.inp -21.04251999575907 OK ( 0.84 sec) Ar-13.inp -21.12624107439709 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-2-1 (174 of 236) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-10 (185 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.27 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.26 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.22 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.18 sec) epc_1.inp -5.77019903377017 OK ( 0.23 sec) epc_2.inp -5.77017237051011 OK ( 0.26 sec) epc_3.inp -5.77019903377017 OK ( 0.30 sec) epc_4.inp -5.77021119370205 OK ( 0.29 sec) fdeb_1.inp - OK ( 1.38 sec) fdeb_2.inp - OK ( 1.23 sec) fdeb_3.inp - OK ( 0.83 sec) fdeb_4.inp - OK ( 1.33 sec) fdeb_5.inp - OK ( 1.30 sec) fdeb_6.inp - OK ( 1.50 sec) fdeb_7.inp - OK ( 2.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/xTB/regtest (177 of 236) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ot-refine (186 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-1 (187 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976102 OK ( 5.29 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 5.35 sec) Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 4.89 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 7.98 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-image (169 of 236) done in 28.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666935 OK ( 0.31 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.49 sec) h2o_ot_lwdn_1.inp -17.09607220195586 OK ( 0.38 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.48 sec) o2_ot_chol_1.inp -31.70785812512161 OK ( 0.59 sec) o2_ot_chol_diis_1.inp -31.82229826057909 OK ( 0.55 sec) o2_ot_lwdn_1.inp -31.70373819277021 OK ( 0.40 sec) o2_ot_lwdn_diis_1.inp -31.81621403028392 OK ( 0.47 sec) h2o_ot_precond_2.inp -15.99989407894977 OK ( 0.14 sec) h2o_ot_precond_3.inp -15.99989407894977 OK ( 0.16 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 -15.97103079410608 OK ( 0.18 sec) h2o_ot_precond_8.inp -15.97103079410610 OK ( 0.20 sec) h2o_ot_precond_10.inp -16.03148125381918 OK ( 0.19 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.26 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.27 sec) no_ot_precond_3.inp -24.42342773825241 OK ( 0.34 sec) no_ot_precond_5.inp -24.52785846603322 OK ( 0.28 sec) no_ot_precond_6.inp -24.52785846603323 OK ( 0.30 sec) no_ot_precond_7.inp -24.50843741738435 OK ( 0.24 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.26 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 0.22 sec) no_ot_precond_11.inp -24.51330398784121 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ot-refine-2 (173 of 236) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mp2-1 (189 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 20.20 sec) acid_water_meta.inp -79.84585655592819 OK ( 3.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-meta (171 of 236) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/SE/regtest_2 (188 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gapw-2 (190 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260902 OK ( 2.61 sec) 2gly_IT-NEB-CV.inp -1.78745287531320 OK ( 4.57 sec) 2gly_IT-NEB-CV-res.inp -1.79824935517395 OK ( 1.38 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295060745 OK ( 9.03 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84538071277700 OK ( 7.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/NEB/regtest-4 (170 of 236) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482489 OK ( 13.91 sec) H2O-02.inp -17.157097357547688 OK ( 11.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mp2-2 (172 of 236) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-md-lgvregion (192 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.24 sec) pot_input.inp 0.427871243040E-01 OK ( 0.05 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.06 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.07 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.08 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.06 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.07 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.08 sec) gmax.inp -0.108299222629E+01 OK ( 0.14 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.11 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.11 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.07 sec) argon.inp -0.211229963864E+00 OK ( 0.88 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.87 sec) water_1.inp 0.374760458659E-02 OK ( 0.87 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.13 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.14 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.14 sec) water_2.inp 0.268336530288E-02 OK ( 0.94 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-1-1 (182 of 236) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615058 OK ( 1.82 sec) HeH-cdft-secant.inp -2.43380161366961 OK ( 2.48 sec) HeH-cdft-broyden-bt1.inp -2.43247404298166 OK ( 4.21 sec) HeH-cdft-broyden-bt2.inp -2.43226496743120 OK ( 4.24 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270790311416 OK ( 3.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-4-1 (180 of 236) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-8 (194 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-2-erf (191 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052093941 OK ( 3.21 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.21 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.05 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.09 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.11 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.62 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.24 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.40 sec) dftd3src1.inp -0.02610167828267 OK ( 5.67 sec) dftd3src2.inp -0.01190472609911 OK ( 10.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dft-vdw-corr-1 (175 of 236) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-2 (195 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-2-swave (193 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728127 OK ( 3.02 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.48 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475009 OK ( 7.28 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 6.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-gapw (179 of 236) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-almo-eda (196 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566521 OK ( 21.07 sec) C2H4_GRRM.inp -13.92453880691052 OK ( 0.46 sec) h2o_GRRM.inp 1465.675518 OK ( 3.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gpw-9 (178 of 236) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-gauss (197 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.89 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.10 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.06 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.01 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 0.98 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 1.98 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.05 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 ( 0.04 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.02 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.02 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 ( 0.02 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.04 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 ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-14 (184 of 236) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest-3-3 (198 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 2.48 sec) crys_per_qmmm_anal.inp -0.03306937241356 OK ( 2.23 sec) crys_per_qmmm_spln.inp -0.03306936676699 OK ( 2.38 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.45 sec) acn-qmmm-re.inp -14.78512402428292 OK ( 0.71 sec) acn-conn-1.inp -291.98859623991655 OK ( 2.90 sec) wat_nacl.inp -16.691503876219254 OK ( 2.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-4 (181 of 236) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.89 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.76 sec) O2-uks-chi-gpw-1.inp 0.102375E+03 OK ( 6.03 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 6.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-chi-1 (183 of 236) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ot-1-vib (200 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-epr-2 (199 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 1.90 sec) water-cdft-1.inp 7.980507208154 OK ( 0.40 sec) water-cdft-2.inp 7.980507208154 OK ( 0.41 sec) water-cdft-3.inp 7.980507208154 OK ( 0.47 sec) water-cdft-4.inp 7.980507208154 OK ( 0.43 sec) water-cdft-5.inp 7.980507208154 OK ( 0.44 sec) water-cdft-6.inp 7.980507208154 OK ( 0.47 sec) water-cdft-9.inp 9.993315307080 OK ( 5.46 sec) water-cdft-7.inp 7.895327942825 OK ( 0.43 sec) water-cdft-8.inp 7.980463707323 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-1 (187 of 236) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.17 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.17 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.18 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.19 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.23 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.16 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.73 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.67 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.58 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.69 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.36 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.43 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.58 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.23 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.76 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.82 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-10 (185 of 236) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-all-electron (201 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hybrid-1 (202 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622523 OK ( 0.98 sec) h2o_ot_refine_2.inp -17.09533893326596 OK ( 0.84 sec) h2o_ot_refine_diis_1.inp -17.16034285285234 OK ( 0.94 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 1.03 sec) o2_ot_refine_1.inp -31.50322326962443 OK ( 1.53 sec) o2_ot_refine_2.inp -31.29867256671145 OK ( 1.52 sec) o2_ot_refine_diis_1.inp -31.68975974949592 OK ( 1.70 sec) o2_ot_refine_diis_2.inp -31.26277230138734 OK ( 1.67 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.38 sec) o2_ot_refine_roks.inp -31.23722653728602 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ot-refine (186 of 236) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/FARMING/regtest-1 (203 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 1.40 sec) NO2-ROKS.inp -203.77833570926873 OK ( 3.27 sec) C-levelshift.inp -37.44694658478141 OK ( 1.62 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 4.50 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-gapw-2 (190 of 236) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.78 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.88 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.79 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.88 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.47 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.72 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.74 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.70 sec) Si_tersoff_qmmm.inp -3418.06809308951324 OK ( 5.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/SE/regtest_2 (188 of 236) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/FE/regtest-1 (204 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012438 OK ( 7.30 sec) Li.inp -7.442887463667669 OK ( 9.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mp2-1 (189 of 236) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-9 (205 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796691 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633921 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230404 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126080 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165066 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555360 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139046 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146545 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382165 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-2-erf (191 of 236) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.02 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 ( 0.03 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-2019-12-15_16-24-01/tests/Fist/regtest-gauss (197 of 236) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329911 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430418 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743676 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733717 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760649 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532481 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491835 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-2-swave (193 of 236) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-as (208 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-rtp-1 (209 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 1.51 sec) langevin_regions-2.inp -34.29677997265437 OK ( 1.32 sec) langevin_regions-3.inp -34.28350376127468 OK ( 1.64 sec) langevin_regions-4.inp -34.28727275621165 OK ( 1.50 sec) langevin_regions-5.inp -34.36743837328400 OK ( 2.20 sec) langevin_regions-6.inp -34.36335765695712 OK ( 2.36 sec) langevin_regions-7.inp -34.37404052082775 OK ( 1.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-md-lgvregion (192 of 236) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-13 (210 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-11 (207 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ot-refine-3 (206 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.86 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.43 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.58 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.38 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.47 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.34 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.51 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.67 sec) HeH-cdft-5.inp 0.1451730892954 OK ( 1.11 sec) HeH-cdft-6.inp 0.1451730892958 OK ( 0.92 sec) HeH-cdft-7.inp 0.1451730892961 OK ( 0.94 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.41 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-2 (195 of 236) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641169 OK ( 12.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-almo-eda (196 of 236) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nmr-3 (211 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/NEB/regtest-2 (212 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.87 sec) farming-2.inp - OK ( 0.66 sec) farming-3.inp - OK ( 0.70 sec) farming-4.inp - OK ( 0.66 sec) farming-5.inp - OK ( 0.70 sec) farming-6.inp - OK ( 0.57 sec) farming-7.inp - OK ( 0.66 sec) farming-8.inp - OK ( 0.63 sec) farming-9.inp - OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/FARMING/regtest-1 (203 of 236) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-3-1 (213 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.03 sec) G87_2.inp -0.145433971013E+01 OK ( 2.84 sec) G96.inp -0.136974966200E+01 OK ( 3.29 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.06 sec) water.inp -0.217671791223E-04 OK ( 0.96 sec) water_vel.inp 0.326955141887E-03 OK ( 1.08 sec) water_2.inp 0.210987116850E-02 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-8 (194 of 236) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mom-1 (214 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.86 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.74 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-all-electron (201 of 236) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880918 OK ( 2.11 sec) wfn_ex2.inp -636.12635360968045 OK ( 1.92 sec) wfn_ex3.inp -636.12635356503415 OK ( 2.32 sec) wfn_ex4.inp -636.12635359101000 OK ( 2.29 sec) H2O-4.inp -636.04298707730766 OK ( 3.35 sec) LiH.inp 1.045281E+01 OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest-3-3 (198 of 236) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-pao-3 (216 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 7.29 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.51 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-epr-2 (199 of 236) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.37 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.55 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.37 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.29 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.36 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.27 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.31 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-9 (205 of 236) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/NEB/regtest-1 (215 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/optimize_input/regtest-1 (217 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088573 OK ( 3.05 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104157 OK ( 3.09 sec) H2O-hybrid-pbe0.inp -76.31995335312668 OK ( 2.97 sec) H2O-hybrid-b3lyp.inp -76.37338940401852 OK ( 2.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-hybrid-1 (202 of 236) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.27 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.32 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.31 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.27 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.27 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-11 (207 of 236) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/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 -17.13045715681653 OK ( 0.47 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231910 OK ( 0.79 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231910 OK ( 0.81 sec) h2o_ot_refine_3.inp -17.08884672062653 OK ( 0.30 sec) h2o_ot_refine_4.inp -17.11857283462035 OK ( 0.38 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 0.51 sec) o2_ot_refine_4.inp -31.58768162894826 OK ( 0.40 sec) h2o_ot_precond_1.inp -16.05766867320428 OK ( 0.15 sec) h2o_ot_precond_2.inp -16.06790080245654 OK ( 0.13 sec) h2o_ot_precond_3.inp -16.02559849773785 OK ( 0.19 sec) h2o_ot_precond_4.inp -15.85782186381702 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ot-refine-3 (206 of 236) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-properties/resp (219 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest-3-1 (221 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nmr-2 (220 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564989 OK ( 1.70 sec) H2plus-rtp-1.inp -0.52809706564989 OK ( 0.91 sec) H2-rtp.inp -0.90223968349591 OK ( 1.10 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.31 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.04 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-rtp-1 (209 of 236) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-spin-spin-1 (218 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-field (222 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 7.34 sec) check_ex_14.inp 0.005020140884419 OK ( 0.07 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.06 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-13 (210 of 236) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.11 sec) driver.inp 0.1072347063760515E+03 OK ( 0.46 sec) driver-restart.inp 0.1076965059321606E+03 OK ( 0.72 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/optimize_input/regtest-1 (217 of 236) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/FE/regtest-3 (223 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-optbas (224 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.34 sec) H-0.inp -0.319258384771667 OK ( 0.09 sec) H2-0.inp -0.993280881213762 OK ( 0.17 sec) H2.inp -0.037305167769230 OK ( 0.14 sec) H2O-MNDO.inp -12.913048351744978 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SE/regtest-3-1 (221 of 236) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-field efield.inp - OK ( 0.20 sec) dfield.inp - OK ( 0.10 sec) efield_md.inp 0.374760458659E-02 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/Fist/regtest-field (222 of 236) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-linearscaling (225 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 2.22 sec) be.inp -14.49107600944465 OK ( 8.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-as (208 of 236) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SWARM/regtest-glbopt-1 (226 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/TAMC/regtest (227 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.91 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.50 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.56 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.57 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-pao-3 (216 of 236) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS (228 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.38 sec) 2gly_DIIS-NEB.inp -2.62726002522029 OK ( 1.41 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460278 OK ( 0.86 sec) 2gly_DIIS-SD-2.inp -1.06490775790866 OK ( 1.22 sec) 2gly_DIIS-DNEB.inp -1.91989337360326 OK ( 1.01 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/NEB/regtest-2 (212 of 236) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416963 OK ( 0.87 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 0.73 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 0.83 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.81 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 0.98 sec) h2o_pbe_mom_t2.inp -16.87080862223539 OK ( 0.89 sec) h2o_pbe_mom_t3.inp -16.82720533369756 OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-mom-1 (214 of 236) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.17 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.83 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nmr-3 (211 of 236) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.96 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 2.39 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 2.49 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574798 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-cdft-3-1 (213 of 236) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/NEB/regtest-3 (229 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-lrigpw (231 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775119 OK ( 1.22 sec) 2gly_CI-NEB.inp -0.18925537289847 OK ( 1.14 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.03 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/NEB/regtest-1 (215 of 236) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/FE/regtest-2 (232 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-fftw (233 of 236) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-lsroks (230 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.60 sec) w3-filter.inp -51.14051793380909 OK ( 1.01 sec) w3-filter-2.inp -78.30555080270773 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-linearscaling (225 of 236) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/ATOM/regtest-libxc (234 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.53 sec) CH3OH_periodic.inp 2.456029 OK ( 0.45 sec) graphite.inp -1.073313 OK ( 1.41 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.55 sec) graphite_REPEAT.inp 0.006058 OK ( 1.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-properties/resp (219 of 236) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sto (235 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 1.55 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 1.54 sec) vib-mixed.inp 2160.694012 OK ( 3.21 sec) dip-mixed.inp -17.248506334900551 OK ( 0.86 sec) vib-int-mixed.inp 2284.491113 OK ( 12.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-ot-1-vib (200 of 236) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dm-ls-scf-4 (236 of 236) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/ATOM/regtest-libxc (234 of 236) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.43 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.60 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/FE/regtest-1 (204 of 236) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271145 OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-fftw (233 of 236) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026096073 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QMMM/QS/regtest-lrigpw (231 of 236) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.86 sec) ch4-gapw-issc-2.inp 0.1124123675275538E+01 OK ( 1.05 sec) no-gapw-issc-1.inp 0.2411285288028161E+03 OK ( 1.03 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.45 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.80 sec) he-polar-1.inp 0.136258E+02 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-spin-spin-1 (218 of 236) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.88 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/NEB/regtest-3 (229 of 236) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845325 OK ( 1.20 sec) opt-1.inp -.46916008E+03 OK ( 3.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-optbas (224 of 236) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/TAMC/regtest dimer.inp -31.336010800423704 OK ( 4.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/TAMC/regtest (227 of 236) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-lsroks O2.inp -31.43642997434287 OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-lsroks (230 of 236) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/FE/regtest-2 (232 of 236) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.66 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/FE/regtest-3 (223 of 236) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.30 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.24 sec) LJ10_mincrawl_1.inp -0.28422321E-01 OK ( 4.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/SWARM/regtest-glbopt-1 (226 of 236) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 7.43 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-nmr-2 (220 of 236) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sto H2O_t1.inp -75.65968909945674 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-sto (235 of 236) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS C.inp -5.33863059845551 OK ( 5.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS (228 of 236) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902117 OK ( 0.82 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902113 OK ( 0.77 sec) H2O-dft-ls-PROOT3.inp -17.031737715849744 OK ( 0.65 sec) H2O-dft-ls-PROOT4.inp -17.031737702667691 OK ( 0.57 sec) H2O-dft-ls-PROOT5.inp -17.031737600341970 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145993 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145993 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145996 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145915 OK ( 0.55 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152427 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/tests/QS/regtest-dm-ls-scf-4 (236 of 236) done in 9.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-12-15_16-24-01 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=98.47, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=32.7448, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=24.8548, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=15.352, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=10.154, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.124, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3199 Number of NEW tests 0 Total number of tests 3199 GREPME 0 0 3199 0 3199 X Summary: correct: 3199 / 3199; 20min Status: OK -------------------------------------------------------------------------- Regtest took 1190.00 seconds. -------------------------------------------------------------------------- Sun Dec 15 16:43:50 UTC 2019 *************************** testing ended ******************************** EndDate: 2019-12-15 16:43:51+00:00