StartDate: 2020-01-17 15:09:57+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: 7bf90922cbafbb3ac0585b47576f2ca24f0ace6b CommitTime: 2020-01-17 11:15:25 +0100 CommitAuthor: Ole Schütt CommitSubject: SIRIUS: Add LSAN suppressions Trying to pull image cp2k-toolchain-openmpi... success :-) Trying to pull image cp2k-openmpi-psmp... success :-) #################### Running Image cp2k-openmpi-psmp #################### ========== Fetching Git Commit ========== CommitSHA: 7bf90922cbafbb3ac0585b47576f2ca24f0ace6b CommitTime: 2020-01-17 11:15:25 +0100 CommitAuthor: Ole Schütt CommitSubject: SIRIUS: Add LSAN suppressions ========== Running Test ========== ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/psmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version psmp -cp2kdir ../../../ -mpiexec 'mpiexec --bind-to none --allow-run-as-root' *************************** testing started ****************************** started on Fri Jan 17 15:11:57 UTC 2020 configuration: local-psmp regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57 regtesting location last dir: /workspace/cp2k/regtesting/local/psmp/LAST-local-psmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 2 OMP_NUM_THREADS = 2 cp2k_run_prefix = mpiexec --bind-to none --allow-run-as-root -np 2 cp2k_run_postfix = cp2k_prefix = mpiexec --bind-to none --allow-run-as-root -np 2 /workspace/cp2k/regtesting/local/psmp/../../..//exe/local/cp2k.psmp cp2k_postfix = cp2k_version = psmp 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: 7bf90922cbafbb3ac0585b47576f2ca24f0ace6b 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: 2020-01-17 11:15:25 +0100 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: SIRIUS: Add LSAN suppressions --------------------------- 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 = /opt/cp2k-toolchain/install/gcc-9.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-9.2.0/bin/g++ AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__ELPA -D__LIBPEXSI -D__QUIP -D__PLUMED2 -D__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SPFFT -D__SIRIUS # 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'/opt/cp2k-toolchain/install/openmpi-4.0.1/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.6/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/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/elpa-2019.05.001/include/elpa_openmp-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' -I/opt/cp2k-toolchain/install/sirius-6.4.4/include $(DFLAGS) FCFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openmpi-4.0.1/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.6/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/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/elpa-2019.05.001/include/elpa_openmp-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' -I/opt/cp2k-toolchain/install/sirius-6.4.4/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openmpi-4.0.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openmpi-4.0.1/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.6/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -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/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/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/scalapack-2.0.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.0.2/lib' -L'/opt/cp2k-toolchain/install/elpa-2019.05.001/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2019.05.001/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -L'/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -L'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -L'/opt/cp2k-toolchain/install/plumed-2.5.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.5.2/lib' -L'/opt/cp2k-toolchain/install/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib' -L'/opt/cp2k-toolchain/install/sirius-6.4.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-6.4.4/lib' LIBS = -lsirius -lspfft -lvdwxc -lhdf5 -lhdf5_hl -lsymspg -lgsl -lgslcblas -lplumed -ldl -lstdc++ -lz -ldl -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lopenblas_omp -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (psmp) =========== mpif90 --version GNU Fortran (GCC) 9.2.0 Copyright (C) 2019 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 (psmp) =========== /opt/cp2k-toolchain/install/gcc-9.2.0/bin/gcc --version gcc (GCC) 9.2.0 Copyright (C) 2019 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 (psmp) =========== 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 (psmp) ========== 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 (psmp) ========= /usr/bin/env python --version Python 2.7.17 ----------------------- External Modules --------------------------------- DBCSR Version: 2.0.1 (2019-11-15) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=psmp (make output is written to /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/make.out) make -j 32 ARCH=local VERSION=psmp went fine (1 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/psmp/../../..//exe/local/cp2k.psmp : linux-vdso.so.1 (0x00007ffe03d40000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.10/lib/libspfft.so.0 (0x00007f2e317ee000) libhdf5.so.103 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5.so.103 (0x00007f2e31297000) libhdf5_hl.so.100 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5_hl.so.100 (0x00007f2e31073000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f2e30e28000) libgsl.so.23 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgsl.so.23 (0x00007f2e3098f000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgslcblas.so.0 (0x00007f2e30733000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumed.so (0x00007f2e3052c000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f2e30328000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libstdc++.so.6 (0x00007f2e2ff49000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f2e2fd2c000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f2e2fb0d000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007f2e2f8f7000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f2e2f61e000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f2e2f417000) libmpi.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libmpi.so.40 (0x00007f2e2f0fe000) libopenblas_omp.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.6/lib/libopenblas_omp.so.0 (0x00007f2e2e253000) libmpi_usempif08.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libmpi_usempif08.so.40 (0x00007f2e2e01f000) libmpi_usempi_ignore_tkr.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libmpi_usempi_ignore_tkr.so.40 (0x00007f2e2de14000) libmpi_mpifh.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libmpi_mpifh.so.40 (0x00007f2e2dbac000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgfortran.so.5 (0x00007f2e2d71c000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f2e2d37e000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgomp.so.1 (0x00007f2e2d148000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgcc_s.so.1 (0x00007f2e2cf30000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libquadmath.so.0 (0x00007f2e2cce9000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f2e2c8f8000) /lib64/ld-linux-x86-64.so.2 (0x00007f2e31a20000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumedKernel.so (0x00007f2e2bf06000) libopen-rte.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libopen-rte.so.40 (0x00007f2e2bc4b000) libopen-pal.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libopen-pal.so.40 (0x00007f2e2b94b000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f2e2b743000) libutil.so.1 => /lib/x86_64-linux-gnu/libutil.so.1 (0x00007f2e2b540000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack quip smm_dnn smm xsmm plumed2 spglib sirius Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/test/UNIT/parallel_rng_types_unittest (1 of 257) Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/test/UNIT/libcp2k_unittest (2 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/UNIT/parallel_rng_types_unittest (1 of 257) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-admm-gapw (3 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-rs-dhft (4 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sos-mp2-lr (5 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-rpa-lr (6 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/UNIT/libcp2k_unittest (2 of 257) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mp2-lr (7 of 257) Missing file TEST_FILES_RESET in QS/regtest-xastdp ? Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-xastdp (8 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-negf (9 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-negf-fft (10 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143471 OK ( 6.04 sec) H2O-srLDAlrMP2.inp -14.953293495365893 OK ( 4.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-rs-dhft (4 of 257) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ri-rpa-axk (11 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102426455489 OK ( 7.07 sec) H2O-sos-mp2-lr.inp -16.861066997408013 OK ( 8.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sos-mp2-lr (5 of 257) done in 18.00 sec Missing file TEST_FILES_RESET in QS/regtest-ri-rpa-rse ? Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ri-rpa-rse (12 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757775050 OK ( 8.65 sec) Cubic_RPA_RSE_H2.inp -1.174786326067124 OK ( 3.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ri-rpa-rse (12 of 257) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-hirshfeld-2 (13 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-negf li_chain.inp - OK ( 30.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-negf (9 of 257) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-hirshfeld (14 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265971 OK ( 6.21 sec) H2O-mp2-gpw-lr.inp -16.964068900743456 OK ( 5.29 sec) H2O-ri-mp2-lr.inp -16.861821881785872 OK ( 4.82 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033299 OK ( 13.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mp2-lr (7 of 257) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SIRIUS/regtest-1 (15 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621612 OK ( 5.90 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018891 OK ( 4.38 sec) H2O-rpa-axk-lr.inp -16.840956522843353 OK ( 10.84 sec) H2O-rpa-cubic-lr.inp -16.867724875644079 OK ( 6.62 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482753982 OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-rpa-lr (6 of 257) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-embed (16 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 35.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-negf-fft (10 of 257) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-pod (17 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615057 OK ( 1.61 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.47 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.52 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.38 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.39 sec) HeH-cdft-3.inp 1.197176176956 OK ( 0.42 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-hirshfeld (14 of 257) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-debug-1 (18 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.49 sec) HeH-cdft-state-1.inp 0.161058337228 OK ( 0.88 sec) HeH-cdft-state-2.inp 1.849710970029 OK ( 1.76 sec) HeH-mixed-cdft-1.inp 204.357138289176 OK ( 0.58 sec) HeH-mixed-cdft-2.inp 154.149819064029 OK ( 0.59 sec) HeH-mixed-cdft-3.inp -2.80477609770105 OK ( 0.67 sec) HeH-mixed-cdft-8.inp 204.357138289176 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-hirshfeld-2 (13 of 257) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-debug-2 (19 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411407263 OK ( 16.56 sec) RPA_AXK_H2O_svd.inp -17.230359328490138 OK ( 15.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ri-rpa-axk (11 of 257) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-debug-3 (20 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918444 OK ( 6.18 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918446 OK ( 6.22 sec) CH3-BP-CAUCHY.inp -7.34857884918448 OK ( 6.71 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959439 OK ( 4.26 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 8.26 sec) H2O-ADMMP-OPTX.inp -16.84585714177486 OK ( 2.71 sec) O2-triplet-ADMMS.inp -31.32005439277745 OK ( 20.25 sec) MD-1.inp -8.05212222523882 OK ( 14.30 sec) H2-geo-ALL.inp -1.15504228285288 OK ( 11.53 sec) MD-2-ALL.inp -8.05318571872184 OK ( 12.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-admm-gapw (3 of 257) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-diag (21 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-xastdp Ne-LDA-extRI_XAS.inp 833.277232 OK ( 22.72 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.95 sec) H2O-B3LYP-full.inp 519.570612 OK ( 7.24 sec) H2O-B3LYP-full-restart.inp - OK ( 1.27 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 7.95 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 3.24 sec) Ne-pbc-shortrange-metric.inp 890.495800 OK ( 3.78 sec) Ne-pbc-truncated.inp 890.773794 OK ( 4.05 sec) Ne-pbc-truncated-metric.inp 890.780820 OK ( 5.02 sec) SiH4-PBE0-admm-pseudo.inp 146.188189 OK ( 15.52 sec) CH3-PBE-uks.inp 265.243216 OK ( 16.73 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 3.71 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 3.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-xastdp (8 of 257) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/xTB/regtest-1 (22 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941182E+02 OK ( 28.86 sec) h2o_pbe0_admm.inp 0.159060491447E+02 OK ( 30.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-debug-3 (20 of 257) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/xTB/regtest-2 (23 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 9.15 sec) hellium-pbe-4A.inp -4.96152027219960 OK ( 17.64 sec) hellium-pbe-5A.inp -4.96149931117828 OK ( 13.40 sec) ethylene-pbe-4A.inp -26.56120428551344 OK ( 10.68 sec) furane-pbe-4A.inp -80.83277822270711 OK ( 28.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-pod (17 of 257) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/xTB/regtest-3 (24 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636669E+00 OK ( 8.72 sec) h2o_polar.inp 0.164538039001E+02 OK ( 11.96 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 6.51 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 8.60 sec) h2o_gga.inp 0.163373158129E+02 OK ( 23.85 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 26.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-debug-1 (18 of 257) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/xTB/regtest-4 (25 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SIRIUS/regtest-1 Au.inp -147.225566688082267 OK ( 13.84 sec) Fe.inp -253.637351906465824 OK ( 13.44 sec) Fe_dos.inp -253.637351906465824 OK ( 13.26 sec) He-full-potential.inp -2.834735544678794 OK ( 44.61 sec) SrVO.inp -156.376729564471816 OK ( 14.49 sec) LiF.inp -36.658529403657710 OK ( 4.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SIRIUS/regtest-1 (15 of 257) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/xTB/regtest-5 (26 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331270864E+02 OK ( 25.85 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 29.07 sec) h2o_hfx.inp 0.155040875037E+02 OK ( 14.56 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 34.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-debug-2 (19 of 257) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-almo-strong (27 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563704 OK ( 1.69 sec) H2O-32-xtb-ls-2.inp -46.150675466684632 OK ( 0.58 sec) H2O-32-xtb-ls-3.inp -92.315985245115868 OK ( 0.65 sec) H2O-32-xtb-ls-4.inp -92.315984055511194 OK ( 0.61 sec) H2O-32-xtb-ls-5.inp -92.315984901303722 OK ( 0.70 sec) H2O-32-xtb-ls-6.inp -92.315984055511194 OK ( 0.62 sec) H2O-32-xtb-ls-7.inp -92.315984880743031 OK ( 0.66 sec) H2O-32-xtb-ls-8.inp -92.315984904028056 OK ( 0.63 sec) H2O-xtb-tc2-1.inp -92.315984177974741 OK ( 0.69 sec) H2O-xtb-tc2-2.inp -92.315984177975054 OK ( 0.68 sec) H2O-32-xtb-trs4.inp -46.150675498716282 OK ( 0.42 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716282 OK ( 0.40 sec) h2o_vib.inp 1465.664690 OK ( 2.37 sec) tmol.inp -41.908538858132424 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/xTB/regtest-4 (25 of 257) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-elpa-2 (28 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327967225579 OK ( 0.40 sec) H2O-elpa-redistribute-forced.inp -16.973327967225575 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-elpa-2 (28 of 257) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-5 (29 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 1.30 sec) H2O-field-gopt-lsd.inp -5.76960970105298 OK ( 2.65 sec) H2O-field.inp - OK ( 10.36 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 0.69 sec) HF-field.inp -5.62817044142931 OK ( 1.38 sec) HF-field-gopt.inp -5.66007154633348 OK ( 1.17 sec) HF-field-debug.inp - OK ( 7.72 sec) HF-dfilter-debug.inp - OK ( 4.17 sec) HF-dfield-gopt.inp -5.66113975866984 OK ( 1.48 sec) HF-dfield.inp -5.66099020967573 OK ( 0.59 sec) HF-dfield-debug.inp - OK ( 3.94 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.21 sec) HF-loc-field-gopt.inp -5.66976248277998 OK ( 1.42 sec) HF-loc-field-debug.inp - OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/xTB/regtest-2 (23 of 257) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Pimd/regtest-1 (30 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.28 sec) h2o_rtp.inp -5.76549019125162 OK ( 4.62 sec) h2o_emd.inp -5.76683221361975 OK ( 3.43 sec) si8_wan.inp -14.36403406798006 OK ( 1.51 sec) si_kp.inp -14.75266668089117 OK ( 2.91 sec) tmol.inp -41.90853885813242 OK ( 0.89 sec) ch2o.inp -7.84456570305608 OK ( 0.27 sec) ch2o_print.inp -7.84456570305608 OK ( 0.40 sec) ch2o_cube.inp -7.84456570305607 OK ( 0.78 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.08 sec) ch2o_loc.inp -13.55045387785762 OK ( 1.16 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.80 sec) si_print.inp -14.75266668088229 OK ( 3.22 sec) si_band.inp -14.75266668088229 OK ( 2.17 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.28 sec) graphite-stm.inp -7.91352193418527 OK ( 3.34 sec) si_dos.inp -14.75266668088229 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/xTB/regtest-3 (24 of 257) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Pimd/regtest-2 (31 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.45 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.43 sec) ch2o_lsd.inp -7.19650182424155 OK ( 2.66 sec) ch2o_smear.inp -7.19650182424155 OK ( 2.09 sec) tmol.inp -41.90853885813242 OK ( 0.82 sec) h2.inp -1.03458111733093 OK ( 0.45 sec) h2o-md.inp -185.14802701318169 OK ( 8.35 sec) h2o_str.inp -5.76547341028092 OK ( 2.94 sec) h2o-atprop.inp -185.16704903931219 OK ( 8.76 sec) h2o-atprop0.inp -187.45499307089005 OK ( 1.35 sec) si_geo.inp -14.55678348854956 OK ( 1.76 sec) si_kp.inp -14.75431646498810 OK ( 23.82 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/xTB/regtest-1 (22 of 257) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mp2-grad (32 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 0.72 sec) He2H-cdft-state-1a.inp 1.594524947125 OK ( 1.57 sec) He2H-cdft-state-1b.inp 0.515235783262 OK ( 2.84 sec) He2H-cdft-state-2a.inp 1.994632273678 OK ( 2.55 sec) He2H-cdft-state-2b.inp 1.852668458841 OK ( 1.21 sec) He2H-mixed-cdft-1.inp -6.84813719572560 OK ( 1.18 sec) He2H-mixed-cdft-2.inp -7.90368524004454 OK ( 1.18 sec) He2H-mixed-cdft-3.inp -5.78009324692290 OK ( 0.85 sec) He2H-mixed-cdft-4.inp -6.73674733795783 OK ( 4.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-5 (29 of 257) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-kp-2 (33 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891778 OK ( 7.74 sec) bn.inp -50.599959228858154 OK ( 5.20 sec) BNH2-sheet.inp -13.641848381243719 OK ( 7.16 sec) FH-chain.strong.inp -98.638850796080732 OK ( 1.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-almo-strong (27 of 257) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-pao-2 (34 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846816 OK ( 1.85 sec) He2-cdft-diag-1.inp -4.526329437291810 OK ( 2.17 sec) He2-cdft-diag-2.inp -4.526329530761157 OK ( 2.21 sec) He2-mixed-cdft-diag-1.inp 444.493157682006 OK ( 1.58 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 1.60 sec) He2-mixed-cdft-diag-3.inp 444.493471275985 OK ( 1.77 sec) He2-mixed-cdft-diag-5.inp 444.493471275985 OK ( 1.83 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 1.80 sec) He2-mixed-cdft-diag-7.inp 535.869873289152 OK ( 1.77 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112834309 OK ( 2.10 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417984543 OK ( 2.10 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790065725 OK ( 1.80 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520400 OK ( 10.65 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492487 OK ( 9.55 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075428778 OK ( 12.14 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550176226 OK ( 11.49 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401427 OK ( 6.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-diag (21 of 257) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-tddfpt-2 (35 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 33.18 sec) ice.inp -46.31849039679943 OK ( 8.70 sec) ice2.inp -46.30633640977952 OK ( 18.99 sec) Ru_geo.inp -7.01246011345616 OK ( 17.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/xTB/regtest-5 (26 of 257) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-tddfpt-3 (36 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106034843 OK ( 8.46 sec) H2O_grad_gpw.inp -16.990049554248206 OK ( 8.32 sec) H2_H2_no_freeHFX.inp -2.307711033963849 OK ( 4.94 sec) O2_dyn.inp -31.519145469519383 OK ( 6.02 sec) O2_dyn_mme.inp 0.50585916 OK ( 10.58 sec) CH_dyn_screen.inp -5.700371305138530 OK ( 9.29 sec) MOM_MP2_geoopt.inp -13.969020203175226 OK ( 8.56 sec) H2O_MD_mme.inp -17.056807611794614 OK ( 12.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mp2-grad (32 of 257) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-p-efield (37 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360946744 OK ( 21.34 sec) H2O_H2_pbe_mp2.inp -18.317851232514776 OK ( 20.86 sec) H2O_H2_pbe_rpa_restart.inp -18.361086664746185 OK ( 7.47 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805909963 OK ( 41.56 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711923 OK ( 7.01 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558188 OK ( 6.84 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244877 OK ( 12.64 sec) H2O_H2_pbe_grid.inp -18.324624974105646 OK ( 16.52 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387296 OK ( 5.81 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378215 OK ( 5.42 sec) H_H_given_embed.inp -0.490806789474799 OK ( 2.14 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164439 OK ( 32.02 sec) H2O_H2_pbe_FAB.inp -18.382658542702089 OK ( 25.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-embed (16 of 257) done in 214.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mp2-stress (38 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 8.69 sec) ch2o_t2.inp 0.241502E+00 OK ( 11.62 sec) ch2o_t3.inp 0.183087E+00 OK ( 6.48 sec) ch2o_t4.inp 0.241502E+00 OK ( 4.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-tddfpt-3 (36 of 257) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ri-rpa (39 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 13.55 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 12.51 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 20.31 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 14.25 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 17.33 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 14.26 sec) no_pbe_uks_d_tddfpt.inp 0.27363 OK ( 9.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-tddfpt-2 (35 of 257) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-kg (40 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50932901E+00 OK ( 8.01 sec) H2O_stress_numdiag_mme.inp 7.69739712E-02 OK ( 8.97 sec) H2_stress_num.inp -3.92969741E+00 OK ( 13.23 sec) H2_stress_num_mme.inp -1.10026734E+00 OK ( 9.32 sec) CH3_stress_an.inp 1.66383001E+01 OK ( 9.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mp2-stress (38 of 257) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ec (41 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 34.38 sec) Ar_2.inp -1055.79170847233740 OK ( 2.49 sec) Ar_3.inp -1055.30526447110992 OK ( 2.29 sec) Al_1_4.inp -8.27931596226326 OK ( 15.24 sec) H_sym.inp - OK ( 1.04 sec) cc1.inp -45.64761389790399 OK ( 13.18 sec) cc2.inp -46.03625569798447 OK ( 14.63 sec) C_bs.inp -11.26359819449279 OK ( 1.51 sec) C_band1.inp -45.08915810859661 OK ( 5.16 sec) C_band2.inp -45.08915810859660 OK ( 5.23 sec) C_band3.inp -45.08903830930065 OK ( 6.03 sec) ccn1.inp 12.8455 OK ( 4.10 sec) ccn2.inp 12.8456 OK ( 6.91 sec) ccn3.inp 3.7586 OK ( 1.99 sec) ccn4.inp 3.7586 OK ( 4.02 sec) cc2_lri.inp -55.63725191435705 OK ( 9.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-kp-2 (33 of 257) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-4 (42 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376193 OK ( 5.65 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243923 OK ( 4.82 sec) RI_RPA_CH3.inp -7.415612316023353 OK ( 7.79 sec) RI_RPA_H2O_SYRK.inp -17.145691221376183 OK ( 6.07 sec) RI_RPA_minimax_H_atom.inp -0.510122901484682 OK ( 2.28 sec) RI_RPA_H2O_minimax.inp -17.145691263471377 OK ( 5.62 sec) RI_RPA_H2O_PBE0.inp -17.122863632433706 OK ( 7.46 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055696 OK ( 8.40 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745490 OK ( 2.87 sec) RI_RPA_H2O_svd.inp -17.145632690184978 OK ( 5.82 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315843970 OK ( 5.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ri-rpa (39 of 257) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-8 (43 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-kg H2_MD.inp -3.154884789901669 OK ( 8.57 sec) H2_MD-2.inp -3.154887170382348 OK ( 6.43 sec) H2_MD-3.inp -2.128219398993522 OK ( 4.73 sec) H2-libxc.inp -3.045352311648392 OK ( 0.54 sec) H2-libxc-ot.inp -3.045352311439544 OK ( 1.76 sec) H2-libxc-diag.inp -3.045352311652290 OK ( 1.05 sec) geo-phase-1.inp -2.229629129534870 OK ( 11.03 sec) geo-phase-2.inp - OK ( 0.11 sec) H2_KG-1.inp -3.085715086489010 OK ( 0.59 sec) H2_KG-2.inp -3.226998189808805 OK ( 2.41 sec) H2_H2O-xcLC.inp -18.143825547885847 OK ( 0.93 sec) H2_H2O-xcLLP.inp -18.143534964747047 OK ( 0.98 sec) H2_H2O-xcPW86.inp -18.143043340247033 OK ( 1.00 sec) H2_H2O-xcPW91.inp -18.142668216945406 OK ( 1.07 sec) H2_H2O-xcT92.inp -18.143724634599984 OK ( 1.00 sec) H2_H2O_ks.inp -18.130229622911152 OK ( 1.29 sec) H2_H2O_lsks.inp -18.130225854904943 OK ( 1.08 sec) H2-none.inp -3.359679761596609 OK ( 1.44 sec) H2_H2O-vdW.inp -18.149003390914356 OK ( 1.03 sec) H2_H2O-lri.inp 0.00011458 OK ( 3.84 sec) H2_H2O-kglri.inp -18.315742998600467 OK ( 4.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-kg (40 of 257) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-2-3 (44 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860603 OK ( 1.92 sec) H2O-field-gopt-lsd.inp -16.84348812829986 OK ( 3.50 sec) H2O-field.inp -15.90320150373302 OK ( 0.57 sec) H2O-field-lsd.inp -15.92914916395196 OK ( 1.09 sec) HF-field.inp -24.70767796237113 OK ( 4.59 sec) HF-field-gopt.inp -24.70292863028887 OK ( 11.87 sec) HF-field-debug.inp - OK ( 20.35 sec) HF-dfilter-debug.inp - OK ( 12.11 sec) HF-dfield-gopt.inp -24.70417205608726 OK ( 8.81 sec) HF-dfield.inp -24.70404339826403 OK ( 4.30 sec) HF-dfield-debug.inp - OK ( 20.10 sec) HF-loc-field.inp -24.70412191165729 OK ( 4.30 sec) HF-loc-field-gopt.inp -24.72100063320900 OK ( 12.36 sec) HF-loc-field-debug.inp - OK ( 9.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-p-efield (37 of 257) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sccs-3 (45 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326309 OK ( 1.10 sec) H2O_pao_exp.inp -17.202700832965441 OK ( 9.24 sec) H2O_pao_fock.inp -17.202700809205822 OK ( 22.78 sec) H2O_pao_rotinv.inp -17.202692126987856 OK ( 57.47 sec) H2O_pao_eq_prim.inp -17.202700829851942 OK ( 0.62 sec) H2O_pao_gth.inp -17.202684748186918 OK ( 25.79 sec) H2O_pao_exp_cluster.inp -17.202700830164328 OK ( 0.79 sec) H2O_pao_exp_cluster_sp.inp -17.202700809684000 OK ( 0.67 sec) H2O_pao_exp_sp.inp -17.202701687803838 OK ( 0.63 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 21.69 sec) H2O_pao_exp_hybrid.inp -17.202700830084275 OK ( 4.50 sec) H2O_pao_fock_hybrid.inp -17.202700806798692 OK ( 6.80 sec) H2O_pao_rotinv_hybrid.inp -17.202694072108283 OK ( 19.23 sec) H2O_pao_gth_hybrid.inp -17.202681595944732 OK ( 2.47 sec) H2O_ref2.inp -17.202822380853700 OK ( 1.10 sec) H2O_pao_rotinv_restart.inp -17.202811347268110 OK ( 1.08 sec) H2O_pao_check_grad.inp - OK ( 12.41 sec) H2O_pao_mixing.inp -17.204697953022379 OK ( 11.25 sec) H2O_pao_minimal.inp -17.140031230468168 OK ( 1.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-pao-2 (34 of 257) done in 211.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895256 OK ( 8.61 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890011 OK ( 9.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sccs-3 (45 of 257) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-5 (46 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hfx (47 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381007387622 OK ( 1.10 sec) H2_H2O_ec.inp -18.464108628166422 OK ( 2.18 sec) H2_H2O_ecprim.inp -18.407102543305754 OK ( 2.02 sec) 2H2O_ecmao.inp -34.083890171064461 OK ( 7.30 sec) 2H2O_ecmao2.inp -34.502458683016691 OK ( 77.50 sec) H2O_ec.inp -17.262953794246052 OK ( 1.56 sec) HF_ec_dipole.inp -24.891706036835416 OK ( 3.99 sec) HF_ec_field.inp -24.890870603139536 OK ( 3.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ec (41 of 257) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hfx-2 (48 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 46.14 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 40.26 sec) w512_pint_nose.inp 9.5780711530208649 OK ( 2.27 sec) w512_pint_gle.inp -3.5646497002022017 OK ( 2.83 sec) w512_pint_pile.inp 3.1079980573533659 OK ( 3.90 sec) w512_pint_piglet.inp 218.99114652708738 OK ( 25.89 sec) w512_pint_qtb_fp0.inp 3.1097152626530051 OK ( 4.34 sec) w512_pint_qtb_fp1.inp 3.1102704018035627 OK ( 4.10 sec) w512_pint_qtb_fp1-1.restart 8.5170440538050087 OK ( 4.48 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.38 sec) he32_density.inp -2.1415575929544179E-005 OK ( 3.40 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 22.71 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 9.89 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 27.52 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 23.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Pimd/regtest-2 (31 of 257) done in 248.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-7-1 (49 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.13 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.19 sec) h2o_pint_qs_nve.inp -17.137404051108660 OK ( 4.25 sec) h2o_pint_qs_nose.inp -17.129537082523932 OK ( 4.35 sec) h2o_pint_qs_nose_restart.inp -17.129536882957893 OK ( 4.36 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.12 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.13 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.14 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.12 sec) he32_only.inp -2.1415575929544179E-005 OK ( 46.39 sec) he32_only_restart.inp -1.4377236656991926E-005 OK ( 36.84 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 42.88 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 37.30 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 40.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Pimd/regtest-1 (30 of 257) done in 256.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mom-2 (50 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.43 sec) si8_broy_stm.inp -30.92831595105472 OK ( 1.84 sec) si8_broy_wc.inp 1902.3463663190 OK ( 1.56 sec) si8_broy_wc_crazy.inp 149.4750128521 OK ( 2.48 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 2.55 sec) si8_broy_dav_t300.inp -30.97124289401892 OK ( 1.76 sec) si8_broy_dav_t300_r.inp -31.06536104799972 OK ( 2.62 sec) si8_broy_dav_t5000_r.inp -31.15851464207157 OK ( 1.72 sec) si8_broy_dav_t300_lsd.inp -30.97300207092924 OK ( 3.29 sec) si8_broy_std_md.inp -31.06548770704145 OK ( 4.02 sec) si8_broy_dav_md.inp -31.07283550679435 OK ( 4.10 sec) si8_broy_davsparse_md.inp -31.06607603272746 OK ( 4.00 sec) si8_broy_ch.inp -30.95911274380951 OK ( 3.20 sec) mao_1.inp -34.30168601782032 OK ( 7.91 sec) mao_2.inp -34.30168601782050 OK ( 7.93 sec) mao_3.inp -34.30168601782033 OK ( 8.19 sec) mao_4.inp -16.76483187199740 OK ( 9.37 sec) mao_5.inp -17.15424637319664 OK ( 2.48 sec) local_energy.inp -34.30165995964972 OK ( 2.94 sec) local_stress.inp -31.06560242710605 OK ( 5.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-8 (43 of 257) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gw (51 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380187 OK ( 1.15 sec) H2O-sl.inp -16.68704759380181 OK ( 1.68 sec) H2O-lsd-c.inp -16.68704759380187 OK ( 1.18 sec) H2O-lsd-sl.inp -16.68704759380180 OK ( 1.86 sec) H2O-lsd-c_ic.inp -16.68704759380188 OK ( 1.40 sec) H2O-lsd-sl_ic.inp -16.68704759380180 OK ( 2.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hfx-2 (48 of 257) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-rel (52 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646948 OK ( 1.66 sec) si8_kerker.inp -31.15224294850919 OK ( 1.53 sec) si8_pulay.inp -31.16058546016047 OK ( 1.60 sec) si8_broy.inp -31.14863007616838 OK ( 1.64 sec) si8_pulay_md.inp -31.16148751725108 OK ( 5.87 sec) si8_pulay_skip.inp -31.16145405088854 OK ( 2.80 sec) si8_pulay_reduce.inp -31.16058546015971 OK ( 1.50 sec) si8_pulay_restore.inp -31.16058546015975 OK ( 1.47 sec) si8_pulay_inverse.inp -31.16058546016049 OK ( 1.58 sec) si8_pulay_inv_dbcsr.inp -31.16058546015624 OK ( 1.78 sec) si8_pulay_off.inp -33.01431207828811 OK ( 1.72 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982245 OK ( 1.66 sec) si8_pulay_mocubes.inp -31.16058546016045 OK ( 1.58 sec) si7c_kerker_test4.inp -32.89092890918083 OK ( 1.97 sec) si7c_kerker_test4_nopmix.inp -32.96309487108207 OK ( 2.12 sec) si7c_pulay_gapw.inp -32.83710556023753 OK ( 2.52 sec) si7c_broy_gapw.inp -32.76991775855277 OK ( 3.03 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205777 OK ( 4.06 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736452 OK ( 0.81 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871442 OK ( 3.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-5 (46 of 257) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-admm-qps (53 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 0.82 sec) H2O-6.inp -17.14603641576939 OK ( 0.41 sec) H2-geo-1.inp -0.58531808517749 OK ( 0.58 sec) H2-geo-2.inp -1.12365243716354 OK ( 1.67 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.57 sec) H2-geo-4.inp -1.09108573590431 OK ( 4.16 sec) H2-geo-5.inp -1.15154865141617 OK ( 9.72 sec) Cu.inp -64.51883502592335 OK ( 0.78 sec) H2O-debug-1.inp -8.12084591824419 OK ( 1.74 sec) H2O-debug-2.inp -16.00183627256370 OK ( 1.00 sec) H2O-debug-3.inp -15.74262975087415 OK ( 0.70 sec) H2O-debug-4.inp -15.74262975087414 OK ( 0.89 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 4.08 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 8.27 sec) H2O-debug-7.inp -34.01122049553687 OK ( 7.45 sec) C2H4-meta.inp -14.34735860769280 OK ( 0.78 sec) test-pdb.inp -115.77996962493077 OK ( 1.89 sec) H2O+SC.inp - OK ( 1.44 sec) spin_restraint.inp -4.63868802467526 OK ( 2.49 sec) H2O-meta_g.inp -17.16168353864565 OK ( 3.24 sec) H2O-meta_hydro.inp -77.65379785725409 OK ( 2.67 sec) H2O-7.inp -17.14737299477587 OK ( 1.25 sec) H2O_wavelet_free.inp -16.59417144697735 OK ( 1.11 sec) H2O_wavelet_free2.inp -16.58217277102578 OK ( 1.02 sec) H2O_wavelet_XZ.inp -16.58705134777259 OK ( 0.89 sec) NO2-EFG-1.inp 0.2895206349786843E+00 OK ( 0.72 sec) H2O-8.inp -16.99998002341024 OK ( 0.79 sec) H2O-9.inp -17.16151288983609 OK ( 3.52 sec) H.inp -0.40345508311902 OK ( 0.63 sec) basis_none_1.inp -17.10569678703698 OK ( 10.08 sec) basis_none_2.inp -17.11076726662843 OK ( 8.37 sec) cell-1.inp -21.0495583581 OK ( 0.74 sec) cell-2.inp -21.0496558677 OK ( 0.68 sec) He3_multi_ddapc.inp -7.33496694467417 OK ( 1.31 sec) N.inp -9.66927782045850 OK ( 0.52 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.50 sec) h2o-otdiag.inp -17.09951347001636 OK ( 2.96 sec) h2o-diag.inp -16.10105776220371 OK ( 0.39 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 0.81 sec) h2o-otdiag-lsd.inp -12.43939517292084 OK ( 3.61 sec) H2O-extpot.inp -17.140002715561547 OK ( 3.79 sec) H-extpot.inp 0.367583149161544 OK ( 1.27 sec) H2O-analytic_vee.inp -17.165089831978857 OK ( 5.20 sec) H2O-read_cube.inp -17.165069594465521 OK ( 2.44 sec) 2H2O_meta_welltemp.inp -34.16302155141462 OK ( 2.25 sec) ND3_meta_welltemp.inp -11.80921591725916 OK ( 1.29 sec) H2O-gapw.inp -17.13880431623735 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-4 (42 of 257) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sccs-1 (54 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 3.57 sec) hcn_ts_r.inp 0.0841824090 OK ( 3.71 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.31 sec) hcn_ts_fix_e.inp -0.0641025098 OK ( 7.91 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 8.25 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 8.04 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 7.74 sec) hcn_md.inp -16.50121471893111 OK ( 5.29 sec) hcn_meta_coord.inp -16.65113632018282 OK ( 5.49 sec) hcn_meta_chaincoord.inp -16.64019903523817 OK ( 5.92 sec) hcn_meta_chaincoord_kind.inp -16.64019903523816 OK ( 6.43 sec) H2O_meta_pop.inp -17.15519748110854 OK ( 5.10 sec) H2O_meta_langevin.inp -17.16840576678519 OK ( 6.54 sec) Au13ico_mtd.inp -433.32355790138877 OK ( 6.75 sec) Au12_rmsd_AB_mtd.inp -397.79481882164555 OK ( 5.10 sec) Au12_rmsd_A_mtd.inp -397.77606915973985 OK ( 5.19 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-2-3 (44 of 257) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-kp-1 (55 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258754 OK ( 8.74 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454363 OK ( 10.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sccs-1 (54 of 257) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-kp-3 (56 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092142638413147 OK ( 7.38 sec) G0W0_H2O_PBE_ev_sc.inp -17.052375554329714 OK ( 7.39 sec) G0W0_OH_PBE_ev_sc.inp -16.414924714814557 OK ( 8.05 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.112415607659708 OK ( 6.72 sec) G0W0_H2O_PBE_periodic.inp -17.143194694028455 OK ( 11.90 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 5.87 sec) G0W0_OH_PBE_ev_sc_svd.inp -16.414906390717356 OK ( 8.17 sec) G0W0_H2O_PBE_ev_sc_RI_HFX_svd.inp -13.112371113839295 OK ( 6.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gw (51 of 257) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-slab (57 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-kp-3 cc1.inp -45.38964266770496 OK ( 15.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-kp-3 (56 of 257) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/ATOM/regtest-pseudo (58 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 12.35 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504247 OK ( 13.16 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 16.93 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 22.16 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152198 OK ( 18.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mom-2 (50 of 257) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/DFTB/regtest-scc (59 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-rel h2o-1.inp -75.93975427734649 OK ( 3.93 sec) h2o-2.inp -75.93978939363572 OK ( 4.01 sec) h2o-3.inp -75.94409355490865 OK ( 13.00 sec) h2o-4.inp -75.95928404043038 OK ( 14.98 sec) h2o-5.inp -75.51398967233244 OK ( 13.50 sec) Hg_rel.inp -19596.66535611688596 OK ( 34.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-rel (52 of 257) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/DFTB/regtest-scc-2 (60 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089177 OK ( 1.87 sec) H2O-hfx-2.inp -75.88215405089176 OK ( 1.74 sec) H2O-hfx-3.inp -75.90339016479497 OK ( 1.95 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.42 sec) CH-hfx-md-2.inp -0.382647034598E+02 OK ( 5.25 sec) H2O_pw.inp -3.7204188635 OK ( 2.95 sec) 4H2O-disk.inp -301.75610704458802 OK ( 3.66 sec) 4H2O-mix-disk-ram.inp -301.75610704458825 OK ( 3.48 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704458808 OK ( 6.81 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 14.15 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 9.00 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 10.14 sec) H2O-hfx-atprop.inp -16.95511512921174 OK ( 2.07 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.14 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 5.40 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496522 OK ( 5.70 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.32 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 10.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hfx (47 of 257) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-3 (61 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.25 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.30 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.41 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.02 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.06 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 1.47 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 1.47 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 1.54 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.15 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.28 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.30 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.69 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.12 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.62 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.66 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.68 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.56 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.50 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 1.75 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 1.44 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 1.78 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 1.86 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 2.37 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.59 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.39 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.47 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.61 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.45 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.58 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 1.69 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 1.65 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 1.63 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 1.70 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 1.60 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 1.66 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 3.20 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 3.17 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 3.62 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 3.81 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 2.45 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 6.29 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 2.27 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 2.54 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.90 sec) UO2-4x4x4-core-shell-debug.inp 0.0000022103 OK ( 1.25 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 0.86 sec) UO2-4x4x4-autofit.inp -948.240950199995950 OK ( 1.02 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.18 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.33 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.18 sec) UO2-2x2x2-coord-1.inp -77.461096471996328 OK ( 0.21 sec) UO2-2x2x2-coord-2.inp -77.461096471996441 OK ( 0.22 sec) UO2-2x2x2-coord-3.inp -77.461096471996285 OK ( 0.28 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422832 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-7-1 (49 of 257) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ot (62 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 11.65 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 11.43 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 11.16 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 11.64 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 9.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-slab (57 of 257) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-1 (63 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083860363 OK ( 6.97 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083450442 OK ( 19.19 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.51 sec) H2O-ADMMS.inp -16.85334183947306 OK ( 3.24 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905326 OK ( 23.16 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257240 OK ( 32.88 sec) O2-triplett-ADMMS.inp -31.21968910749648 OK ( 5.63 sec) H2O-ADMMS-OPTX.inp -16.85655784132823 OK ( 2.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-admm-qps (53 of 257) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ps-implicit-2-1 (64 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-kp-1 c_1.inp -45.10384660417797 OK ( 4.90 sec) c_2.inp -45.68042106170802 OK ( 11.21 sec) c_3.inp -45.66762356228020 OK ( 6.48 sec) c_4.inp -45.66762356228021 OK ( 6.60 sec) c_5.inp -46.02680478900354 OK ( 3.70 sec) c_6.inp -45.65758013574598 OK ( 3.47 sec) c_gapw.inp -302.06260708401004 OK ( 6.75 sec) c_gapwxc.inp -45.66746891705019 OK ( 6.63 sec) cn_1.inp -49.27303752712648 OK ( 8.16 sec) c_dos.inp -45.65699752126758 OK ( 20.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-kp-1 (55 of 257) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-rtp-3 (65 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 1.00 sec) base2.inp -4.08611630192435 OK ( 6.04 sec) base3.inp -4.08519715577319 OK ( 11.31 sec) str1.inp -4.08612900850098 OK ( 5.75 sec) str2.inp -32.67544573650540 OK ( 30.61 sec) str3.inp -4.08521550626913 OK ( 32.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/DFTB/regtest-scc-2 (60 of 257) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dft-vdw-corr-3 (66 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673131 OK ( 24.48 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 15.85 sec) Hplus_dbl_cstr_md.inp -0.240556884150053 OK ( 8.88 sec) H2O_dbl_cstr_otcg.inp -17.21985837788911 OK ( 9.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ps-implicit-2-1 (64 of 257) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-opt (67 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.49 sec) H+.TI.inp 0.01842623370778 OK ( 0.51 sec) He2H-.inp -0.64219584509871 OK ( 0.43 sec) H+-bloechl.inp 0.01842328533408 OK ( 0.38 sec) He2H-bloechl-md.inp -0.53855807719278 OK ( 0.62 sec) He2H-bloechl.inp -0.33998448719932 OK ( 0.35 sec) H2O-bloechl.inp -17.15579833538237 OK ( 1.85 sec) H2O-bloechl-Spl.inp -17.15578542659972 OK ( 2.15 sec) H2O-bloechl-restraint.inp -17.14839328274590 OK ( 2.50 sec) CN.inp 0.751382 OK ( 0.44 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 1.28 sec) 2H2O_bsse.inp -0.000221 OK ( 1.43 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.90 sec) 3H2O_bsse.inp -1.271091 OK ( 3.58 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 3.58 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.39 sec) H2O-langevin-1.inp -17.14549194477158 OK ( 0.75 sec) H2O-langevin-2.inp -17.14566019283182 OK ( 0.59 sec) H2O-ref-1.inp -17.14023455321825 OK ( 0.78 sec) H2O-ref-2.inp -17.14023455852141 OK ( 0.66 sec) H2O-ata.inp -17.14619634136958 OK ( 0.88 sec) CN-lowdin.inp 1.000000 OK ( 0.47 sec) H-ROKS.inp -0.47437344090953 OK ( 0.58 sec) N-ROKS.inp -9.72861898224368 OK ( 0.70 sec) O2-ROKS.inp -31.86289250210089 OK ( 2.34 sec) H+solv1.inp -0.10460403923647 OK ( 1.45 sec) H2O-solv.inp -14.76967241572268 OK ( 1.89 sec) H2O-solv2.inp -14.76967241572269 OK ( 1.85 sec) H2O-xc_none.inp -13.34544335665429 OK ( 1.64 sec) dynamics.inp -15.53408184169408 OK ( 0.39 sec) CH3OH.inp - OK ( 0.49 sec) rsgrid-dist-2.inp -17.15330028497961 OK ( 1.52 sec) rsgrid-dist-3.inp -16.47649111001169 OK ( 2.33 sec) dynamics-2.inp -17.19699427513457 OK ( 1.83 sec) ghost_overlap.inp -17.10554013166121 OK ( 1.34 sec) ghost_overlap_vdw.inp -17.10561530236846 OK ( 1.20 sec) NO2-mulliken.inp 1.000000 OK ( 1.73 sec) NO2-lowdin.inp 1.000000 OK ( 1.49 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046757 OK ( 0.64 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235403 OK ( 4.02 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571110 OK ( 17.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-3 (61 of 257) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hfx-block (68 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.34 sec) ch2o-2.inp -5.75087368892706 OK ( 0.16 sec) ch2o-3.inp -5.75463060809440 OK ( 0.48 sec) H+.inp 0.23499952945092 OK ( 0.52 sec) ch2o-4.inp -5.75087369849489 OK ( 0.43 sec) ch2o-5.inp -5.75463063389097 OK ( 1.65 sec) ch2o.inp -5.75087391751536 OK ( 0.14 sec) ch2o-r.inp -5.75087391754637 OK ( 0.13 sec) ch2o-p.inp -5.75087391754637 OK ( 0.14 sec) co.inp -5.04980895105760 OK ( 0.09 sec) h2o-1.inp -130.55701160134802 OK ( 2.09 sec) h2o-2.inp -130.54671457543006 OK ( 1.73 sec) h2o-3.inp -130.53135445145830 OK ( 1.53 sec) h2o-4.inp -130.55701202522698 OK ( 1.90 sec) h2o.inp -130.41378131485655 OK ( 0.85 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 2.25 sec) ch2o-ot1.inp -5.75817760657271 OK ( 0.21 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.20 sec) ch2o-ot3.inp -5.74238713882780 OK ( 0.23 sec) ch2o-ot4.inp -5.71482283252282 OK ( 0.24 sec) ch2o-ot6.inp -5.72519022607779 OK ( 0.23 sec) h2o-5.inp -130.55701160134802 OK ( 2.36 sec) test-lsd.inp -5.75878702495210 OK ( 0.95 sec) fa_atprop.inp -5.75463073188988 OK ( 0.37 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.14 sec) h2o_atprop.inp -130.55609411129302 OK ( 5.77 sec) h2o_md.inp -130.43511524968508 OK ( 3.47 sec) h2o_emd.inp -4.06522754234820 OK ( 3.23 sec) h2o_rtp.inp -4.06552855730938 OK ( 1.32 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 4.12 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 2.23 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 2.31 sec) h2o_disp1.inp -130.41378131485655 OK ( 1.12 sec) h2o_disp2.inp -130.75835613183929 OK ( 1.25 sec) h2o_disp3.inp -130.76542984866686 OK ( 5.09 sec) h2o-6.inp -131.25337252595818 OK ( 4.37 sec) h2o-7.inp -131.26536755467671 OK ( 6.15 sec) h2o-atprop1.inp -130.77763634728419 OK ( 6.18 sec) h2o-atprop2.inp -131.68099550861822 OK ( 5.76 sec) h2o-atprop3.inp -131.33465894123023 OK ( 4.37 sec) c_kp1.inp -13.76936383448731 OK ( 10.26 sec) c_kp2.inp -13.76786043591555 OK ( 6.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/DFTB/regtest-scc (59 of 257) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ls-rtp (69 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.36 sec) C2H4.inp -13.40449179372096 OK ( 1.63 sec) He2_ddapc_constraint.inp -5.12409717641076 OK ( 2.25 sec) He2_ddapc_constraint-2.inp -45.93895984421262 OK ( 2.03 sec) He2_ddapc_constraint-3.inp -6.83736408110607 OK ( 2.31 sec) He2_none.inp -5.14307655580282 OK ( 1.02 sec) He2_none_full_all.inp -5.14633419449014 OK ( 2.83 sec) He2_none_full_single.inp -5.14635296460522 OK ( 2.28 sec) He2_none_full_inverse.inp -5.14635321504199 OK ( 2.30 sec) He2_lumos.inp - OK ( 9.01 sec) H2O-geo-ot-evals.inp -16.79779859561364 OK ( 0.90 sec) H2O-geo-ot-mols.inp -33.56384349081986 OK ( 1.58 sec) H2O-geo-ot-pdos.inp -17.11010057083329 OK ( 2.98 sec) H2O-geo-pdos.inp -17.11090886162138 OK ( 2.48 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 4.89 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083330 OK ( 6.24 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 4.98 sec) H2O-geo-ot-lumo-all.inp -17.08951226957506 OK ( 3.47 sec) sic_ddapc_rt.inp -13.49756230180765 OK ( 1.09 sec) He2_ddapc_constraint-4.inp -5.11306984458315 OK ( 2.25 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 8.12 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115982 OK ( 4.34 sec) sic_energy.inp -16.68885651350377 OK ( 0.50 sec) C2H4-elf.inp -13.40989428665442 OK ( 0.94 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.22 sec) He_a_xz.inp -2.79892418663783 OK ( 0.26 sec) He_a_yz.inp -2.79892418663782 OK ( 0.21 sec) He_a_xy.inp -2.79892418663782 OK ( 0.24 sec) He_a_x.inp -2.79892988624903 OK ( 0.24 sec) He_a_y.inp -2.79892988624903 OK ( 0.22 sec) He_a_z.inp -2.79892988624903 OK ( 0.27 sec) H2O-geo-dos-1.inp -17.11090886164507 OK ( 2.30 sec) H2O-geo-dos-2.inp -17.11090886164506 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ot (62 of 257) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/SE/regtest-force-mixing (70 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 4.43 sec) wfn_mix_1.inp -16.04727679178888 OK ( 2.34 sec) wfn_mix_2.inp -17.19408422718463 OK ( 8.24 sec) wfn_mix_loc-0.inp -17.18852591875700 OK ( 7.42 sec) wfn_mix_loc-1.inp -16.86459883779023 OK ( 2.35 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 7.28 sec) wfn_mix_loc_mark-1.inp -16.75084004876568 OK ( 1.70 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.93 sec) H2O-delta-01.inp -16.81088193411192 OK ( 7.59 sec) H2O-delta-02.inp -17.17819891050782 OK ( 3.48 sec) H2O-delta-03.inp -16.81088185881393 OK ( 7.00 sec) H2O-delta-04.inp -17.17819854564469 OK ( 3.35 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 4.78 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 2.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-rtp-3 (65 of 257) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-xc (71 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945007 OK ( 0.57 sec) NO2_lsd.inp -41.80953286582600 OK ( 1.52 sec) Ar-2.inp -21.04944232945007 OK ( 0.59 sec) Ar-3.inp -21.04610871679238 OK ( 0.42 sec) H2O_tddfpt.inp - OK ( 3.95 sec) H2O-tddfpt-saop.inp -17.25120086999037 OK ( 7.98 sec) Ar-4.inp -21.02354170107187 OK ( 1.05 sec) Ar-5.inp -20.99356122928001 OK ( 0.49 sec) pyridine.inp -57.88808977114640 OK ( 1.34 sec) Ar-12.inp -20.98454527375586 OK ( 0.18 sec) Ar-6.inp -63.10192148105189 OK ( 0.40 sec) Ar-7.inp -63.10192148105186 OK ( 0.38 sec) Ar-8.inp -63.10192148105189 OK ( 0.40 sec) Ar-9.inp -63.29915444324063 OK ( 0.56 sec) Ar-10.inp -63.29916456439324 OK ( 0.50 sec) Ar-11.inp -63.29916456439324 OK ( 0.45 sec) Ar-13.inp -21.19887771998747 OK ( 1.22 sec) K2.inp -0.37652979291129 OK ( 0.82 sec) H2.inp -1.06345574964568 OK ( 0.26 sec) H2O-geoopt.inp -17.15265558923488 OK ( 1.34 sec) H2O-fixed.inp -17.15247383311389 OK ( 1.38 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.50 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.50 sec) H2-inpp.inp - OK ( 0.37 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.36 sec) core_pp_1.inp -17.06757316657722 OK ( 0.27 sec) core_pp_2.inp -16.52445511125474 OK ( 0.41 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.08 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.34 sec) Ar-fine-1.inp -21.10344502369164 OK ( 0.34 sec) H2O-none.inp -17.64549062021284 OK ( 0.27 sec) H2O-noheader.inp -17.64549062021284 OK ( 0.24 sec) h4.t1.inp -2.09271001057167 OK ( 0.30 sec) h4.t2.inp -1.16908577342979 OK ( 0.33 sec) h4.t3.inp -2.02728809228231 OK ( 0.32 sec) h4.t4.inp 2.20545334176728 OK ( 0.37 sec) h4.t5.inp -2.09271001057167 OK ( 0.34 sec) h2.t1.inp -1.13667556231480 OK ( 3.22 sec) h2.t2.inp -1.13667556231480 OK ( 3.16 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 11.61 sec) Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 0.51 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.52 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.53 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.54 sec) Ne_debug.inp -34.33457110273915 OK ( 2.50 sec) ghost_md.inp 0.00000000000000 OK ( 1.47 sec) hf.inp -19.51410572378710 OK ( 0.27 sec) He_PBE.inp -1.14398524502663 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-1 (63 of 257) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hfx-wfn-fitting (72 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228222 OK ( 13.84 sec) C-HF-q4-semi.inp 7.4532331082 OK ( 11.94 sec) C-rsPBE-q4-semi.inp 7.3738759684 OK ( 13.51 sec) C-rsPBE-q4-num.inp 7.3738759200 OK ( 4.12 sec) C-rsPBE-q4-num-herm.inp 7.3738759560 OK ( 3.06 sec) H-B3LYP-q1.inp 2.5428631081 OK ( 13.31 sec) O-B97-q6.inp 30.4819188019 OK ( 14.70 sec) O-PBE0-q6.inp 2055.4451503201 OK ( 21.81 sec) O_KG.inp 0.9385716530E-01 OK ( 0.09 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.10 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.36 sec) C_nlcc_3.inp 21.5215086255 OK ( 6.33 sec) C_nlcc_4.inp 1463.9192971860 OK ( 32.82 sec) upf1.inp -5.352864657647 OK ( 0.83 sec) upf2.inp -5.363886120382 OK ( 0.55 sec) ecp1.inp -5.362932801635 OK ( 0.08 sec) ecp2.inp -5.362932801635 OK ( 0.09 sec) ecp3.inp -14.882766372377 OK ( 0.08 sec) C_basis1.inp -37.747721651890 OK ( 0.28 sec) C_basis2.inp -37.728835366125 OK ( 0.10 sec) C_basis3.inp -13.923782735900 OK ( 0.28 sec) C_grb.inp -5.360945665362 OK ( 0.49 sec) Li_NLCC.inp 0.5527955347 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/ATOM/regtest-pseudo (58 of 257) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-tddfpt (73 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863476 OK ( 3.85 sec) argon06.inp -85.15930663357963 OK ( 1.80 sec) argon07.inp -84.99398235205170 OK ( 4.15 sec) argon08.inp -85.02799062154810 OK ( 4.16 sec) argon09.inp -85.03363749232177 OK ( 2.28 sec) argon10.inp -85.03362446785526 OK ( 2.36 sec) argon11.inp -84.67837136853490 OK ( 4.35 sec) argon12.inp -84.67843111943692 OK ( 5.49 sec) argon13.inp -84.82011187260592 OK ( 3.65 sec) argon14.inp -84.69943317947255 OK ( 2.27 sec) argon-beef.inp -42.46387625350552 OK ( 6.66 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.37 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.33 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 4.42 sec) dftd3bj_t4.inp -84.2983390350 OK ( 2.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dft-vdw-corr-3 (66 of 257) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-tddfpt-stda (74 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414315 OK ( 8.90 sec) H2-block-02.inp -5.92585104414315 OK ( 8.94 sec) H2-block-03.inp -5.92585104414315 OK ( 9.49 sec) H2-block-04.inp -5.92585104414315 OK ( 9.04 sec) H2-block-05.inp -6.05772455347402 OK ( 2.46 sec) H2-block-06.inp -5.79943194406138 OK ( 13.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hfx-block (68 of 257) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-libxc (75 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.84 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.69 sec) NO_tddfpt-s-1.inp 0.348523E+00 OK ( 3.16 sec) NO_tddfpt-t-1.inp 0.362442E+00 OK ( 2.96 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 0.76 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 0.87 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 3.50 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 0.76 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 0.85 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 2.13 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 3.14 sec) H2O_tddfpt_NTO.inp 0.551598E+00 OK ( 1.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-tddfpt (73 of 257) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ps-implicit-2-2 (76 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072631 OK ( 7.90 sec) CH3-PBE0.inp -7.36936246289282 OK ( 5.80 sec) CH3-PBE0_TC.inp -7.35880126708423 OK ( 13.49 sec) CH4-HSE06.inp -8.07752172778389 OK ( 5.54 sec) CH4-PBE0.inp -8.07859057522381 OK ( 4.50 sec) CH4-PBE0_TC.inp -8.06493647353908 OK ( 8.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hfx-wfn-fitting (72 of 257) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-1 (77 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/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 ( 0.03 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.03 sec) 3He_PBE.inp -1.898978064584 OK ( 0.03 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.03 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443194966 OK ( 8.52 sec) 3H2_PBE.inp -0.79527067237464 OK ( 14.46 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 9.55 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 14.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-xc (71 of 257) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-6-2 (78 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543738 OK ( 0.40 sec) geo_opt_cg_2pnt.inp -35.282422123859710 OK ( 0.39 sec) geo_opt_cg_fit.inp -35.282422125840135 OK ( 0.74 sec) geo_opt_cg_gold.inp -35.282422125930687 OK ( 0.81 sec) geo_opt_lbfgs.inp -35.282422125160934 OK ( 0.24 sec) cell_opt_direct_bfgs.inp -35.644084205321661 OK ( 0.73 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340761 OK ( 0.82 sec) cell_opt_direct_cg_gold.inp -35.644084195146711 OK ( 2.11 sec) cell_opt_direct_lbfgs.inp -35.644084204265098 OK ( 0.42 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653585 OK ( 2.32 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151856816 OK ( 1.44 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939009 OK ( 3.16 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084202868832 OK ( 2.32 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084192828778 OK ( 0.96 sec) cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 0.57 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241894 OK ( 0.41 sec) cs_geo_opt_cg_fit.inp -34.165775838192239 OK ( 1.05 sec) cs_geo_opt_cg_gold.inp -34.165775835825713 OK ( 1.07 sec) cs_geo_opt_lbfgs.inp -34.165775670048333 OK ( 0.21 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233505 OK ( 0.73 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 0.65 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578676 OK ( 1.84 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212135 OK ( 0.29 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767847 OK ( 1.40 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395701727802 OK ( 0.88 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859424747 OK ( 1.74 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865689460 OK ( 1.46 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395771872502 OK ( 0.89 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266128 OK ( 0.52 sec) cell_sym_cubic.inp -129.122479134147085 OK ( 1.76 sec) cell_sym_hexagonal.inp -129.052065332699499 OK ( 2.07 sec) cell_sym_monoclinic.inp -129.286370309889577 OK ( 2.29 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702904668 OK ( 2.23 sec) cell_sym_none.inp -129.286370329544724 OK ( 2.33 sec) cell_sym_orthorhombic.inp -129.286369453554926 OK ( 1.79 sec) cell_sym_rhombohedral.inp -129.034371050827900 OK ( 1.49 sec) cell_sym_tetragonal_ab.inp -129.236924356595381 OK ( 1.62 sec) cell_sym_tetragonal_ac.inp -129.221951286664421 OK ( 1.70 sec) cell_sym_tetragonal_bc.inp -129.123186086824603 OK ( 1.60 sec) cell_sym_tetragonal.inp -129.236924366579274 OK ( 1.84 sec) cell_sym_triclinic.inp -129.286370337333295 OK ( 2.27 sec) cell_opt_constraint_none.inp -1210.562919201980321 OK ( 1.34 sec) cell_opt_constraint_xy.inp -1210.460826328339863 OK ( 1.21 sec) cell_opt_constraint_z.inp -1210.524637046909675 OK ( 1.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-opt (67 of 257) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-12 (79 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055455 OK ( 3.73 sec) H2O-ls-emd-ewindow.inp 0.05293807927656 OK ( 2.85 sec) H2O-ls-emd-ngs.inp -17.02550719537104 OK ( 1.31 sec) H2O-ls-rtp-bch.inp -17.08907706661390 OK ( 1.49 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 2.53 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 0.73 sec) H2O-ls-emd-scf-restart.inp -17.08906866055455 OK ( 0.99 sec) H2O-ls-emd-mcweeny.inp -17.08906866055452 OK ( 3.04 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336024 OK ( 1.07 sec) emd-KG.inp -18.11820168793886 OK ( 1.92 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 1.93 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.74 sec) H2O-ls-emd-mixing.inp -17.08894042535797 OK ( 6.17 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817139 OK ( 37.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ls-rtp (69 of 257) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-lvlshift (80 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 65.12 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 12.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/SE/regtest-force-mixing (70 of 257) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-plus_u (81 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 3.48 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 8.62 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 2.92 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.27 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.35 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 2.31 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 4.17 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 2.24 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 3.42 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 3.49 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.80 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 2.74 sec) water_xTB.inp 0.185374E+00 OK ( 6.23 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 6.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-tddfpt-stda (74 of 257) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ps-implicit-1-3 (82 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249489 OK ( 7.36 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 7.12 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272540 OK ( 7.56 sec) si8_noort_broy_wc_direct_ene.inp 555.1772186761 OK ( 7.62 sec) si8_lsd_broy_stm.inp -30.92831595105476 OK ( 3.10 sec) si8_lsd_broy_wc_ene.inp 1440.4657846471 OK ( 2.48 sec) si8_lsd_broy_wc.inp 2032.3804966601 OK ( 2.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-6-2 (78 of 257) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-admm-4 (83 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886948 OK ( 18.66 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 20.86 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 11.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ps-implicit-2-2 (76 of 257) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/ATOM/regtest-1 (84 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581145 OK ( 3.30 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469094 OK ( 3.78 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454130 OK ( 4.05 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 7.42 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581148 OK ( 2.85 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997490 OK ( 3.11 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454520 OK ( 8.01 sec) H2O-tpssx_libxc.inp -33.88300963207324 OK ( 1.45 sec) diamond_br89_libxc_uks.inp -11.06581614935775 OK ( 18.60 sec) diamond_br89_libxc.inp -11.06581614935775 OK ( 9.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-libxc (75 of 257) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gw-ic-model (85 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222236 OK ( 5.95 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 6.04 sec) c2h2-gpw-off.inp -12.47387109222237 OK ( 5.92 sec) c2h2-gpw-off.inp 0.261219 OK ( 5.91 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 6.20 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 5.86 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 5.96 sec) c2h2-gpw-restore.inp 0.261219 OK ( 6.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-lvlshift (80 of 257) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-almo-md (86 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205271740 OK ( 0.33 sec) H2O-qmmm-gauss-1.inp -16.70851092183910 OK ( 4.60 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 0.70 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 0.89 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.62 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 0.75 sec) H2O-qmmm-gauss-6.inp -16.78375982392698 OK ( 0.69 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 0.72 sec) H2O-qmmm-gauss-8.inp -16.87501328402681 OK ( 0.68 sec) H2O-qmmm-gauss-9.inp -16.69361998788066 OK ( 0.57 sec) H2O-qmmm-gauss-10.inp -16.76034008277382 OK ( 0.59 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.04 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 0.78 sec) H2O-qmmm-gauss-13.inp -16.67363982385441 OK ( 1.43 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.27 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.17 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.81 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.51 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.32 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.15 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.27 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 12.18 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359773 OK ( 16.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-1 (77 of 257) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-pao-1 (87 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 4.05 sec) IC_wavefunction_update.inp -2.50 OK ( 7.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gw-ic-model (85 of 257) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ri-mp2 (88 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133894 OK ( 1.64 sec) H2O-rks-otcg.inp 0.00810424612532 OK ( 2.03 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 1.50 sec) H2O-uks-otcg.inp 0.00708256763101 OK ( 3.29 sec) H2O-rks-diag-mulliken.inp 0.04016461184323 OK ( 1.39 sec) H2O-rks-otcg-mulliken.inp 0.04016161501696 OK ( 2.40 sec) H2O-uks-diag-mulliken.inp 0.04340477284228 OK ( 1.47 sec) H2O-uks-otcg-mulliken.inp 0.04340807278119 OK ( 2.84 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 0.71 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.29 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 1.09 sec) H2O-uks-otcg-lowdin.inp 0.03279099850805 OK ( 1.41 sec) H2O-rks-u_ramping.inp 0.04016157927767 OK ( 5.05 sec) H2O-uks-u_ramping.inp 0.04016672582716 OK ( 8.13 sec) H2O-rks-u_ramping_reset.inp 0.04016030390882 OK ( 6.84 sec) H2O-uks-u_ramping_reset.inp 0.04016518529051 OK ( 11.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-plus_u (81 of 257) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-almo-2 (89 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 0.76 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 0.76 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.12 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.14 sec) water_massive.inp -0.643671130284E+01 OK ( 0.63 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 0.88 sec) acn-3.inp - OK ( 0.86 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.21 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.18 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.21 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.18 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.87 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.45 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.49 sec) test_pair.inp -0.138093943980071 OK ( 0.08 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.04 sec) mfi.inp 0.433855168086E+00 OK ( 1.18 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 0.82 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 0.80 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 0.82 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.17 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.16 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.41 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.44 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 0.83 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 0.77 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.80 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 0.84 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 0.84 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.80 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 0.77 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 0.87 sec) interface.inp -0.582242994901E+00 OK ( 0.15 sec) interface-2.inp - OK ( 0.10 sec) mfi_geo.inp 0.1229559807 OK ( 0.63 sec) mfi_geo2.inp 0.0119785072 OK ( 1.28 sec) mfi_geo3.inp 0.0000039863 OK ( 1.93 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.72 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.74 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.73 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.62 sec) argon_opt_cell.inp -0.1961397983 OK ( 10.36 sec) argon_opt_cell_ks.inp -0.1951724229 OK ( 7.33 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.95 sec) Si_tersoff.inp -4.9278652447 OK ( 2.07 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.42 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.40 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.12 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.11 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-12 (79 of 257) done in 75.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 10.26 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 9.20 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739784 OK ( 1.80 sec) Ar_spatial_dep_dielec.inp -33.08869360710990 OK ( 7.50 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 20.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ps-implicit-1-3 (82 of 257) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nonortho (90 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gapw-4 (91 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 3.85 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824591 OK ( 3.15 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540836 OK ( 2.99 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824591 OK ( 3.13 sec) MD-1.inp -8.09070010110671 OK ( 11.06 sec) MD-2_OT.inp -8.08815690727663 OK ( 11.18 sec) MD-2_no_OT.inp -8.08817594712532 OK ( 10.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-admm-4 (83 of 257) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/SE/regtest (92 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653635 OK ( 8.54 sec) almo-md-full-x-then-scf.inp -136.986095053499270 OK ( 13.07 sec) almo-md-no-aspc.inp -136.473484271103132 OK ( 4.50 sec) xalmo-scf-md.inp -136.705599282831713 OK ( 8.22 sec) almo-md.inp -136.622582483465891 OK ( 4.76 sec) almo-md-wannier.inp -136.473478972490227 OK ( 3.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-almo-md (86 of 257) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-7-2 (93 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nonortho graphite.inp -0.192814784397E+02 OK ( 0.87 sec) graphite2.inp -0.192700098662E+02 OK ( 1.06 sec) graphite3.inp -0.192814784396E+02 OK ( 1.05 sec) graphite-stm.inp - OK ( 8.23 sec) graphite-lumo.inp -15.517030 OK ( 2.00 sec) graph_b111.inp 2.15955388E+01 OK ( 8.77 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 12.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nonortho (90 of 257) done in 39.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557669712711 OK ( 8.81 sec) RI_MP2_H2O_MME.inp -17.054236987683787 OK ( 3.24 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834596 OK ( 4.79 sec) RI_MP2_CH3.inp -7.284101370683140 OK ( 4.66 sec) opt_basis_O_ext_init.inp -0.09704622670586 OK ( 6.55 sec) opt_basis_O_auto_gen.inp -0.09700204852928 OK ( 7.23 sec) opt_basis_O_num_func.inp -0.09706542705167 OK ( 6.49 sec) RI_MP2_CH3_auto.inp -7.284024028956112 OK ( 4.53 sec) RI_MP2_H2O_svd.inp -17.049450983959126 OK ( 4.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ri-mp2 (88 of 257) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hfx-periodic (95 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/ATOM/regtest-1 Ac.inp -24338.791030113971 OK ( 0.09 sec) Ag.inp -5315.691187428843 OK ( 0.42 sec) Al.inp -242.815232497790 OK ( 0.24 sec) Am.inp -30427.792798441547 OK ( 0.52 sec) Ar.inp -526.694446799819 OK ( 0.25 sec) As.inp -2260.822276847671 OK ( 0.37 sec) At.inp -21838.167125322649 OK ( 0.07 sec) Au.inp -19017.203789897976 OK ( 0.15 sec) Ba.inp -8135.267022793070 OK ( 0.13 sec) Be.inp -12.028666750855 OK ( 0.06 sec) Bi.inp -21538.492056252268 OK ( 0.57 sec) B.inp -24.642996122822 OK ( 0.30 sec) Bk.inp -29092.102935137107 OK ( 0.24 sec) Br.inp -2573.230344502086 OK ( 0.05 sec) Ca.inp -36.624348718726 OK ( 0.09 sec) Cd.inp -4755.162250522530 OK ( 0.03 sec) Ce.inp -7580.953295739576 OK ( 0.21 sec) Cf.inp -32945.088998310530 OK ( 0.10 sec) C.inp -37.800453482379 OK ( 0.25 sec) Cl.inp -12.014421996940 OK ( 0.10 sec) Cm.inp -32145.587504855062 OK ( 0.12 sec) Co.inp -1380.064008932945 OK ( 0.26 sec) Cr.inp -1048.280115347598 OK ( 0.23 sec) Cs.inp -7783.852858866930 OK ( 0.39 sec) Cu.inp -1660.947580362263 OK ( 0.37 sec) Dy.inp -12424.359254432286 OK ( 0.33 sec) Er.inp -13365.376348109568 OK ( 0.25 sec) Es.inp -28975.418149042973 OK ( 0.03 sec) Eu.inp -11038.900942216145 OK ( 0.30 sec) Fe.inp -1269.185907354047 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.10 sec) Fm.inp -31274.345815344735 OK ( 0.26 sec) Fr.inp -24256.533496929977 OK ( 0.27 sec) Ga.inp -141.305136524844 OK ( 0.10 sec) Gd.inp -10382.687670791556 OK ( 0.21 sec) Ge.inp -2076.605271023550 OK ( 0.48 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084755 OK ( 0.17 sec) Hg.inp -18489.969415112184 OK ( 0.57 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656408 OK ( 0.29 sec) I.inp -6277.337937891356 OK ( 0.03 sec) In.inp -5742.002592064525 OK ( 0.36 sec) Ir.inp -16809.392853649300 OK ( 0.42 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503379 OK ( 0.08 sec) La.inp -8907.178393448068 OK ( 0.09 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558718 OK ( 0.15 sec) Lu.inp -13847.754838320003 OK ( 0.10 sec) Md.inp -32034.920390459109 OK ( 0.15 sec) Mg.inp -199.838235999810 OK ( 0.03 sec) Mn.inp -1148.426745992359 OK ( 0.19 sec) Mo.inp -7.280764062212 OK ( 0.08 sec) Na.inp -162.164361900050 OK ( 0.61 sec) Nb.inp -3788.706944734589 OK ( 0.18 sec) Nd.inp -9285.360557295486 OK ( 0.53 sec) Ne.inp -128.741292431383 OK ( 0.44 sec) Ni.inp -1507.584369129010 OK ( 0.40 sec) N.inp -54.324392743876 OK ( 0.09 sec) No.inp -32781.062987846970 OK ( 0.10 sec) Np.inp -26324.227023421874 OK ( 0.10 sec) O.inp -74.916452218172 OK ( 0.08 sec) Os.inp -16293.593739778864 OK ( 0.18 sec) Pa.inp -25009.637645804327 OK ( 0.19 sec) Pb.inp -19523.620036653570 OK ( 0.40 sec) Pd.inp -4937.941493761922 OK ( 0.40 sec) P.inp -341.025422074613 OK ( 0.69 sec) Pm.inp -9651.249736044885 OK ( 0.27 sec) Po.inp -20670.502303047535 OK ( 0.22 sec) Pr.inp -8895.969300207924 OK ( 0.19 sec) Pt.inp -16995.855824396454 OK ( 0.17 sec) Pu.inp -27028.459891878894 OK ( 0.46 sec) Ra.inp -14723.104398983791 OK ( 0.11 sec) Rb.inp -2936.319637163678 OK ( 0.50 sec) Re.inp -15779.783125021446 OK ( 0.10 sec) Rh.inp -4682.991529519679 OK ( 0.07 sec) Rn.inp -21819.776384259436 OK ( 0.55 sec) Ru.inp -4438.882360361497 OK ( 0.23 sec) Sb.inp -6310.230407621440 OK ( 0.20 sec) Sc.inp -758.665287388327 OK ( 0.17 sec) Se.inp -2401.120959563857 OK ( 0.30 sec) Si.inp -289.360567005379 OK ( 0.23 sec) S.inp -398.093297681922 OK ( 0.30 sec) Sm.inp -10038.122558654828 OK ( 0.43 sec) Sn.inp -6019.814831869672 OK ( 0.22 sec) Sr.inp -3129.388218546492 OK ( 0.18 sec) Ta.inp -14795.474901677409 OK ( 0.23 sec) Tb.inp -11229.649115708371 OK ( 0.15 sec) Tc.inp -4206.714144398883 OK ( 0.09 sec) Te.inp -6614.277191170436 OK ( 0.34 sec) Th.inp -24362.665311389974 OK ( 0.41 sec) Ti.inp -849.069869775764 OK ( 0.28 sec) Tl.inp -18964.980392422698 OK ( 0.12 sec) Tm.inp -12943.673231341250 OK ( 0.42 sec) U.inp -25598.130377186073 OK ( 0.71 sec) V.inp -941.660675122608 OK ( 0.08 sec) W.inp -15283.018032218419 OK ( 0.24 sec) Xe.inp -5307.534782330835 OK ( 0.15 sec) Yb.inp -13395.794054369198 OK ( 0.12 sec) Y.inp -3333.557345854169 OK ( 0.12 sec) Zn.inp -1699.535304184783 OK ( 0.06 sec) Zr.inp -3536.662607697579 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/ATOM/regtest-1 (84 of 257) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hybrid-4 (96 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nmr-uks-1 (94 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911984 OK ( 0.88 sec) H2_pao_exp.inp -1.160920889690757 OK ( 14.41 sec) H2_pao_fock.inp -1.160920879043853 OK ( 12.43 sec) H2_pao_rotinv.inp -1.160920882471468 OK ( 3.29 sec) H2_pao_gth.inp -1.160920853938328 OK ( 7.87 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.71 sec) H2_pao_exp_checkgrad.inp - OK ( 1.83 sec) H2_pao_fock_checkgrad.inp - OK ( 3.81 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.06 sec) H2_pao_gth_checkgrad.inp - OK ( 7.32 sec) H2_pao_fock_checkforces.inp - OK ( 2.90 sec) H2_pao_rotinv_checkforces.inp - OK ( 2.73 sec) H2O_hybrid_ML.inp -17.187378917483890 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-pao-1 (87 of 257) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gapw (97 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992146 OK ( 2.68 sec) almo-no-deloc.inp -137.557304848837759 OK ( 1.99 sec) s-almo-no-deloc.inp -376.100811006942308 OK ( 3.70 sec) s-almo-no-deloc-odd-ne.inp -115.255611368693224 OK ( 3.62 sec) FH-chain.inp -98.108319996672179 OK ( 3.42 sec) ion-pair.inp -115.006279649270951 OK ( 24.43 sec) LiF.inp -127.539319485642750 OK ( 5.67 sec) zero-electron-frag.inp -98.728605260047289 OK ( 5.45 sec) matrix-iterate.inp -127.379124535900814 OK ( 6.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-almo-2 (89 of 257) done in 63.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gapw-4 CO.inp -111.98853660284671 OK ( 0.71 sec) CO_xastpxfh.inp -92.34078808080629 OK ( 1.90 sec) CO_xastpxfh_locall.inp -92.76703520816166 OK ( 2.27 sec) CO_xastpxfh_150Ry.inp -92.84739365620301 OK ( 2.82 sec) CO_xastpxfh_pdos.inp -92.34078808080629 OK ( 2.74 sec) H2O_gpw.inp -17.10774257571113 OK ( 2.72 sec) Ne-BP.inp -128.04346037104040 OK ( 3.30 sec) H2O_gpw_full_gapw.inp -17.10774257571147 OK ( 2.86 sec) H2O_Onopaw.inp -17.10774257571142 OK ( 2.85 sec) H2O_allnopaw.inp -16.14000416607564 OK ( 9.01 sec) H2O_Hnopaw_pp.inp -14.67461511721924 OK ( 0.34 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.05 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.06 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.21 sec) H2O_Onopaw_gop.inp -17.10699808931048 OK ( 2.39 sec) Fe.inp -1169.32261586004347 OK ( 0.69 sec) H2O_constant_extpot_GAPW.inp -17.15693243216038 OK ( 2.62 sec) H2O_uniform_efield_GAPW.inp -17.15696477358603 OK ( 4.04 sec) O2_xas_beta_spin.inp -20.79715367779697 OK ( 4.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gapw-4 (91 of 257) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nmr-6 (98 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ot-1 (99 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.64 sec) mol.inp -0.713831957463E+02 OK ( 16.09 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.20 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.27 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.05 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.06 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.48 sec) water_3_fdbg_inv.inp -352.12828908277061 OK ( 1.77 sec) water_3_full.inp -12.8190719912 OK ( 0.97 sec) water_3_full_num.inp -12.8190719693 OK ( 0.89 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.91 sec) water_3_walls.inp -0.127764135533E+02 OK ( 4.04 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 4.37 sec) zwitt.inp -0.336338875788E+02 OK ( 3.99 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 5.73 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 5.35 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 5.60 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 6.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/SE/regtest (92 of 257) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-cdft (100 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420373 OK ( 0.19 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482422974 OK ( 0.17 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.34 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310697 OK ( 0.34 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672373 OK ( 0.44 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333186 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699593 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184935005 OK ( 0.56 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.35 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.34 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843842 OK ( 0.42 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055707 OK ( 0.39 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735538 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515105977 OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.44 sec) UO2-switch2binary_restart-1.inp -77.426302152735076 OK ( 0.46 sec) UO2-switch2binary_restart-2.inp -77.379440574247923 OK ( 0.45 sec) UO2-switch2binary_restart-3.inp -77.372160495540044 OK ( 0.57 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358864 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737816 OK ( 1.02 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 0.95 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 1.02 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 0.45 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232738 OK ( 0.34 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309471 OK ( 0.57 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722188 OK ( 0.44 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 0.71 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455289 OK ( 0.25 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101347 OK ( 0.54 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618369 OK ( 0.38 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 0.74 sec) UO2-2x2x2-cascade-1.inp -77.223324647988505 OK ( 2.64 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089553 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549266 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266336 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972909 OK ( 0.30 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232766 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377254 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915464 OK ( 0.43 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499345 OK ( 0.34 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070495 OK ( 0.45 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774069045 OK ( 0.23 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070580 OK ( 0.23 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853882 OK ( 1.06 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827850414 OK ( 0.18 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854791 OK ( 0.19 sec) UO2-4x4x4-fixd.inp -619.588154772236635 OK ( 0.61 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.11 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 0.99 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.21 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-7-2 (93 of 257) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest-2-2 (101 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.51 sec) CH4-PBE0_TC.inp -7.94392207396066 OK ( 4.11 sec) CH3-PBE0_TC.inp -7.34351803812912 OK ( 4.66 sec) CH3-PBE0_TC_LRC.inp -7.35848767040133 OK ( 6.71 sec) CH4-PBE0_TC_LRC.inp -7.96099821194759 OK ( 4.92 sec) farming-1.inp - OK ( 8.12 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853690 OK ( 1.58 sec) Ne-periodic-shortrange.inp -772.98184640121019 OK ( 5.63 sec) wB97X-V.inp -1.11098988553660 OK ( 2.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hybrid-4 (96 of 257) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gapw-1 (102 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501110 OK ( 2.64 sec) H2O-trunc-auto.inp -75.99943504501111 OK ( 2.50 sec) H2O-coul-0.inp -76.02314790926958 OK ( 2.09 sec) H2O-trunc-auto-md.inp -0.752385976549E+02 OK ( 4.62 sec) CH3-trunc-auto.inp -39.13005530521971 OK ( 2.96 sec) CH3-trunc-1.inp -39.36116309758005 OK ( 3.62 sec) CH3-trunc-auto-md.inp -0.387264302095E+02 OK ( 6.94 sec) CH3-coul-0.inp -39.39910229688937 OK ( 3.28 sec) h2o-respa.inp -76.02310918726111 OK ( 14.87 sec) h2o-respa_restart.inp -76.02267217092383 OK ( 9.84 sec) H2O-id-auto.inp -88.00800458674919 OK ( 2.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hfx-periodic (95 of 257) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ps-implicit-1-1 (103 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414226 OK ( 0.59 sec) H2O-gapw-all.inp -75.88129901176887 OK ( 0.70 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.37 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.39 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.37 sec) H2O-gapwxc-gth.inp -17.16421780562204 OK ( 1.05 sec) H2S-gapw.inp -11.26886317833802 OK ( 0.42 sec) HF_gapw_all_LB.inp -98.78814781392485 OK ( 0.75 sec) OF_gapw_all_lsd_LB.inp -174.10093735029832 OK ( 1.58 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.36 sec) He2-all.inp -5.00398521082517 OK ( 0.66 sec) He2-all-md.inp -5.02915069982271 OK ( 3.41 sec) H2O-gapw-gth-pvh.inp -17.16034506414226 OK ( 0.65 sec) H2O-gapw-all_noortho.inp -75.88145710711662 OK ( 1.18 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.54 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.50 sec) Be_GAPW.inp -14.78558413889615 OK ( 0.48 sec) Na_atom.inp -154.80563563672612 OK ( 2.69 sec) h2o_dist.inp -17.10541211310300 OK ( 1.50 sec) H2S-gapw-gop.inp -11.25667348915588 OK ( 1.28 sec) H2S-gapw-ot.inp -11.03318649902911 OK ( 0.57 sec) H2S-gapw-gop-ot.inp -11.25777225793776 OK ( 1.40 sec) xrd.inp - OK ( 1.07 sec) HF_gapw_TPSS.inp -100.48458714818925 OK ( 14.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gapw (97 of 257) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-pao-4 (104 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681176E+03 OK ( 5.18 sec) O2-UKS-NMR-2.inp 0.681850E+03 OK ( 5.79 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 4.76 sec) O2-UKS-NMR-4.inp 0.714228E+03 OK ( 1.96 sec) O2-UKS-NMR-5.inp 0.681848E+03 OK ( 5.72 sec) O2-UKS-NMR-6.inp 0.681793E+03 OK ( 5.66 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 5.34 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 5.79 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 4.76 sec) O2-UKS-NMR-10.inp 0.681338E+03 OK ( 5.89 sec) O2-UKS-NMR-11.inp 0.681804E+03 OK ( 5.84 sec) O2-UKS-NMR-12.inp 0.679905E+03 OK ( 6.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nmr-uks-1 (94 of 257) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-kind (105 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ot-1 H2O.inp -17.13993164015303 OK ( 0.85 sec) H2O-print.inp -17.13993164015303 OK ( 2.75 sec) H2O-OT-1.inp -17.13993288492844 OK ( 1.22 sec) H2O-OT-2.inp -17.13993271168249 OK ( 1.15 sec) H2O-OT-3.inp -17.14010565282603 OK ( 3.68 sec) H2O-OT-4.inp -17.13983663781178 OK ( 0.59 sec) H2O-OT-5.inp -17.14028119979582 OK ( 0.39 sec) H2O-OT-6.inp -17.14023441029537 OK ( 1.95 sec) H2-1.inp -0.81434928939886 OK ( 1.18 sec) H2-2.inp -0.80551808334119 OK ( 0.97 sec) H2-3.inp -0.81893458480537 OK ( 1.23 sec) Ar-14.inp -20.95260103651541 OK ( 0.29 sec) Ar-15.inp -20.94915328744440 OK ( 0.36 sec) Ar-16.inp -20.95260103651541 OK ( 0.24 sec) Ar-17.inp -20.94915310647808 OK ( 0.32 sec) Ar-18.inp -20.95260103651541 OK ( 0.26 sec) Ar-19.inp -20.94915329488925 OK ( 0.33 sec) Ar-20.inp -20.95260103651541 OK ( 0.23 sec) Ar-21.inp -20.94915329581156 OK ( 0.34 sec) H2O-7.inp -16.61131961071498 OK ( 0.37 sec) H2O-8.inp -16.81098264028681 OK ( 1.35 sec) H2O-9.inp -16.81101028499616 OK ( 0.87 sec) H2O-10.inp -16.81101154767014 OK ( 0.93 sec) H2O-OT-ASPC-1.inp -17.13993294716182 OK ( 1.88 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 1.50 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 1.90 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 1.89 sec) H2O-OT-ASPC-5.inp -17.13993068757216 OK ( 1.27 sec) H2O-OT-ASPC-6.inp -17.13941008471566 OK ( 1.12 sec) H2O-bs_input.inp -17.13993294311399 OK ( 0.96 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 2.77 sec) H2O-broyden-2.inp -17.16049547966207 OK ( 2.70 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 1.97 sec) H2O-magnetic.inp 0.00000000 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ot-1 (99 of 257) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-polar (106 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942807 OK ( 1.91 sec) HeH-water-cdft-state-1.inp - OK ( 9.15 sec) HeH-water-cdft-state-2.inp - OK ( 6.32 sec) HeH-water-mixed-cdft-1.inp 0.318940758388 OK ( 2.64 sec) HeH-water-mixed-cdft-2.inp 0.318940758388 OK ( 3.82 sec) HeH-water-mixed-cdft-3.inp -2.564762048043815 OK ( 8.10 sec) HeH-water-mixed-cdft-4.inp -2.564762048081462 OK ( 9.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-cdft (100 of 257) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-5 (107 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.30 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.01 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.26 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.13 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.51 sec) no-gapw-1.inp 0.239535E+04 OK ( 4.69 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.07 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.85 sec) no-gapw-4.inp 0.329471E+03 OK ( 4.66 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.50 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.55 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.43 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 5.17 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 6.03 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.77 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 2.12 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.51 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 0.94 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.23 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.53 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.87 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nmr-6 (98 of 257) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nmr-1 (108 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725439537 OK ( 4.70 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 6.12 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 10.40 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 9.69 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467315 OK ( 1.48 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 1.32 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 3.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ps-implicit-1-1 (103 of 257) done in 42.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gapw-1 CO.inp -110.24233125204852 OK ( 0.33 sec) CO_xastphh.inp -100.25171072119453 OK ( 0.72 sec) CO_xastphh_r.inp -90.51322995242346 OK ( 1.25 sec) CO_xastpfh.inp -79.09997117400223 OK ( 1.62 sec) CH3SH_xastpfh_overlap.inp -430.51912534155178 OK ( 13.62 sec) CH3SH_xastpfh_list.inp -430.51907934798277 OK ( 4.35 sec) c8_pmix_gapw_all.inp -302.63376739633406 OK ( 3.85 sec) c8_pmix_gapw_all_xashh.inp -297.77088288764185 OK ( 3.24 sec) c8_broy_gapw_all.inp -303.76231051465686 OK ( 0.91 sec) c8_broy_gapw_all_xashh.inp -296.95066303779663 OK ( 7.84 sec) CO_xastpfh_gsot.inp -79.09997113686535 OK ( 2.99 sec) CO_xastpflex.inp -104.77564814885724 OK ( 6.85 sec) CO_xastpflex_c0.3l0.7.inp -96.35021264630026 OK ( 1.24 sec) CO_xastpflex_c0.3.inp -96.24333752602624 OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gapw-1 (102 of 257) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-almo-1 (110 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-kind ch2o_1.inp -22.56644338703071 OK ( 0.56 sec) ch2o_2.inp -22.56644338703071 OK ( 0.60 sec) ch2o_3.inp -59.93603129436872 OK ( 0.60 sec) ch2o_4.inp -59.93603129436833 OK ( 0.51 sec) ch2o_5.inp -22.56644338703071 OK ( 0.61 sec) ch2o_6.inp -59.93603129436833 OK ( 0.65 sec) ch2o_7.inp -22.56644338703071 OK ( 0.62 sec) ch2o_8.inp -22.56644338703071 OK ( 0.55 sec) ch2o_9.inp -22.56644338703071 OK ( 0.45 sec) H2_upf.inp -1.13501864306133 OK ( 5.63 sec) H2O_upf.inp -17.11482973250258 OK ( 8.91 sec) CH2O_upf.inp -22.74202640844023 OK ( 10.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-kind (105 of 257) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-1-4 (111 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ot-2 (109 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488258815 OK ( 2.56 sec) ZrF2-PM6.inp -986.05934590958316 OK ( 0.79 sec) Hg_cat.inp -17.60873200000000 OK ( 0.16 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 ( 0.04 sec) Fe2.inp -841.18110698087821 OK ( 0.28 sec) FeC.inp -545.05816363206463 OK ( 0.30 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.27 sec) FeH_7cat.inp -144.32569270051391 OK ( 0.20 sec) FeH_8cat.inp -46.77363824958213 OK ( 0.31 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.06 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342579 OK ( 2.14 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488258815 OK ( 2.36 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.37 sec) c2h5cl.inp -567.95662868872807 OK ( 15.12 sec) sio2.inp -655.26147156432000 OK ( 4.61 sec) stp1.inp -1789.84713338782581 OK ( 0.25 sec) stp2.inp -1866.80999960502254 OK ( 0.30 sec) stp3.inp -1830.57737362865873 OK ( 0.30 sec) stp4.inp -1855.59205973408052 OK ( 0.25 sec) stp6.inp -1789.84713338782581 OK ( 0.20 sec) scan_zn_1w_cp2k.inp -282.31129947389280 OK ( 2.65 sec) zn_1w_debug.inp -329.29454943623796 OK ( 13.43 sec) H2O-32.inp -10178.11028409520804 OK ( 2.46 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.35 sec) 2h2o_disp1.inp -649.05174548613343 OK ( 0.21 sec) 2h2o_disp2.inp -649.05174548613343 OK ( 0.22 sec) 2h2o_disp3.inp -649.14047694570968 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest-2-2 (101 of 257) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest-3-4 (112 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.49 sec) h2o_LRraman_loc.inp 0.00915 OK ( 6.79 sec) h2o_LRraman_noort.inp 0.02330 OK ( 2.09 sec) H2O_md_polar.inp 0.63532 OK ( 14.38 sec) xTB_LRraman.inp 0.00624 OK ( 0.23 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.28 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-polar (106 of 257) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mp2-3 (113 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005041 OK ( 8.42 sec) H2_dist_0.9_pao.inp -1.153696829898639 OK ( 8.35 sec) H2_dist_1.2_pao.inp -1.105593015894109 OK ( 6.50 sec) H2_dist_0.9_GP.inp -1.153605590905122 OK ( 0.45 sec) H2_dist_0.9_NN.inp -1.153602373736618 OK ( 2.60 sec) H2_dist_0.9_LAZY.inp -1.153510619359541 OK ( 0.53 sec) H2_GP_pot_checkforces.inp - OK ( 3.45 sec) H2_GP_overlap_checkforces.inp - OK ( 3.24 sec) H2_GP_r12_checkforces.inp - OK ( 3.35 sec) H2_LAZY_checkforces.inp - OK ( 3.35 sec) H2_NN_r12_checkforces.inp - OK ( 5.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-pao-4 (104 of 257) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sccs-2 (114 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549435 OK ( 8.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sccs-2 (114 of 257) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dm-ls-scf-3 (115 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878431 OK ( 5.56 sec) CH3_GPW.inp -7.299545357465922 OK ( 9.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mp2-3 (113 of 257) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hole-funct (116 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 10.38 sec) JAC_us.inp -0.123302841454E+03 OK ( 10.97 sec) JAC_gen.inp -0.125331681881E+03 OK ( 10.98 sec) arginine.inp 0.109450724370E+00 OK ( 0.27 sec) arginine0.inp 0.115267385339E+00 OK ( 0.24 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.26 sec) water_reord.inp 0.183700943310E-02 OK ( 0.85 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.39 sec) liquid.inp -0.857747949868E+02 OK ( 1.25 sec) wat125.inp -0.201482786158E+01 OK ( 0.41 sec) wat125_Tanneal.inp 125.767 OK ( 0.36 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.34 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.70 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.15 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.10 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.31 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.71 sec) acn-2.inp - OK ( 1.07 sec) H2OFe-5_75-2.inp - OK ( 0.37 sec) I3.inp 0.130398739829E+02 OK ( 0.15 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-5 (107 of 257) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/MC/regtest (117 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336559 OK ( 2.15 sec) almo-guess.inp -137.653042893416227 OK ( 4.46 sec) almo-scf.inp -137.652214083887742 OK ( 5.12 sec) almo-d.inp -85.963944793596099 OK ( 11.04 sec) almo-fullx.inp -137.653899517584335 OK ( 2.80 sec) almo-fullx-then-scf.inp -137.653043387705992 OK ( 3.85 sec) almo-then-wannier.inp -137.653091046048388 OK ( 2.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-almo-1 (110 of 257) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest-3-2 (118 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.63 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 1.93 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.87 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.50 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 1.89 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.65 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.65 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.66 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.65 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.60 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.82 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.96 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.50 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.50 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 8.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nmr-1 (108 of 257) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-bs (119 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173586 OK ( 0.36 sec) N3-2.inp -29.65932125330430 OK ( 1.41 sec) N3-3.inp -29.49104040646044 OK ( 1.51 sec) N3-4.inp -29.21393266863221 OK ( 1.63 sec) N3-5.inp -29.50636857437279 OK ( 2.74 sec) N3-6.inp -29.47155900753379 OK ( 1.64 sec) N3-7.inp -29.34245996486464 OK ( 2.04 sec) N3-8.inp -27.49588880558376 OK ( 1.35 sec) N3-9.inp -29.51855476259498 OK ( 1.13 sec) N3-10.inp -29.76885496572858 OK ( 0.88 sec) H2O-sic-ad-1.inp -16.09479367270068 OK ( 0.54 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 0.67 sec) H-1.inp -0.48747822927140 OK ( 0.32 sec) H-2.inp -0.48747588716604 OK ( 0.27 sec) H2O-1.inp -15.42239209734336 OK ( 0.31 sec) H2O.inp -17.16150637178055 OK ( 1.18 sec) H2O-dist-1.inp -34.28553811387586 OK ( 0.54 sec) H2O-dist-2.inp -34.28553811387586 OK ( 0.43 sec) H2O-dist-3.inp -34.28553811387586 OK ( 0.45 sec) H2O-dist-4.inp -34.28553811387586 OK ( 0.49 sec) H2O-dist-8.inp -33.47012389900129 OK ( 0.26 sec) H2_trip.inp -0.71619563505473 OK ( 0.59 sec) C-sic-1.inp -5.25260234791277 OK ( 1.31 sec) C-sic-2.inp -5.28420620593519 OK ( 0.83 sec) C_ot.inp -5.33746454516253 OK ( 0.36 sec) C_fermi.inp -5.34109284627942 OK ( 0.35 sec) Al_fermi.inp -8.17296838750617 OK ( 1.26 sec) H2O-plan-2.inp - OK ( 1.31 sec) H2O-plan-3.inp - OK ( 2.68 sec) H2O-broy.inp -15.92280592861543 OK ( 0.48 sec) H2O-dist-17.inp -33.47012389900129 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ot-2 (109 of 257) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dft-filtermat (120 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668883537 OK ( 5.11 sec) Al2O3.inp -202.455703790500593 OK ( 2.63 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 4.59 sec) Co_complex.inp -134.129933982254443 OK ( 1.38 sec) N3_rp_md.inp -270.165560049583178 OK ( 8.94 sec) N3_dp_md.inp -270.165693708854860 OK ( 8.33 sec) N3_rp_dp_md.inp -270.165612978419006 OK ( 8.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest-3-4 (112 of 257) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nmr-4 (121 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931219 OK ( 3.15 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832470 OK ( 3.98 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 0.71 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 0.70 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.31 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729293 OK ( 1.53 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 0.63 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835149 OK ( 3.59 sec) CH_GV09_1.0.inp -4.43307760726274 OK ( 5.93 sec) H2O_GV09_1.0.inp -13.36025091212359 OK ( 6.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hole-funct (116 of 257) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-7 (122 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.60 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 3.20 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.24 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.30 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.28 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345776 OK ( 2.12 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.49 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 3.56 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 2.31 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.42 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.31 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 1.81 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.08 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.03 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.23 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.02 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.72 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.12 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.04 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.11 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.00 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.05 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.33 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.41 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.53 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.48 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.48 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-1-4 (111 of 257) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-pol (123 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.44 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.48 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.35 sec) H2_curvy-1.inp -27.808687287777058 OK ( 1.21 sec) H2_curvy-2.inp -27.808687287777058 OK ( 3.06 sec) H2_curvy-3.inp -27.808687287777065 OK ( 1.36 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.49 sec) H2O-ewindow-01.inp -17.178459065016831 OK ( 6.02 sec) H2O-dft-ecube.inp -51.496123150108971 OK ( 4.26 sec) H2O-dipole.inp 0.48621123 OK ( 2.68 sec) H2O-restart-write.inp -51.496123150108943 OK ( 2.63 sec) H2O-restart-read.inp -51.496123419141639 OK ( 1.24 sec) H2O-restart-read-curvy.inp -51.496124074418283 OK ( 1.72 sec) H2O-curvy-prop.inp -17.163926787927871 OK ( 2.91 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.38 sec) H2O-dftb-tc2-2.inp -65.156509348964889 OK ( 0.37 sec) ch4_DIIS-TRS4.inp -7.995026750654151 OK ( 0.56 sec) cho_DIIS-TRS4.inp -22.137028020221504 OK ( 1.14 sec) C_TRS4.inp -5.308512376930276 OK ( 2.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dm-ls-scf-3 (115 of 257) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-6 (124 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833372110 OK ( 4.44 sec) cu2cl6_m3_std.inp -169.43148291915395 OK ( 4.67 sec) cu2cl6_m1_clp6cud9.inp -183.98920658845228 OK ( 5.09 sec) cu2cl6_m3_clp6cud9.inp -183.76051966166770 OK ( 4.80 sec) o2.inp -31.67129696552395 OK ( 6.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-bs (119 of 257) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ps-implicit-1-2 (125 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641266452 OK ( 4.22 sec) Si_bulk8-2.inp -31.297821641274520 OK ( 4.10 sec) Si_bulk8-3.inp -31.297821641267152 OK ( 4.03 sec) Si_bulk8-4.inp -31.297821641267575 OK ( 3.98 sec) Si_bulk8-5.inp -31.297821639647779 OK ( 3.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dft-filtermat (120 of 257) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest-2-1 (126 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396099 OK ( 1.99 sec) si8_broy_kry.inp -31.06534449809187 OK ( 2.83 sec) si8_broy_kry_r.inp -31.06537126804463 OK ( 6.24 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 2.75 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 2.86 sec) si8_broy_lsd.inp -31.14863007675820 OK ( 2.72 sec) md-01.inp -0.116386167897E+01 OK ( 5.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-7 (122 of 257) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dft-vdw-corr-2 (127 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.24 sec) MC_QS_restart.inp -51.34909000 OK ( 1.64 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.58 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.82 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.62 sec) canonical.inp 0.55333815 OK ( 0.16 sec) canonical_bias.inp 0.38566238 OK ( 0.51 sec) virial.inp -.723498E+03 OK ( 0.64 sec) hmc.inp -2.49775342 OK ( 11.64 sec) MC_QS_cluster.inp -123.50714373337341 OK ( 21.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/MC/regtest (117 of 257) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sparsity (128 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.01 sec) O2.inp -23.350344185743410 OK ( 2.42 sec) H2O-3.inp -23.374149178307533 OK ( 9.48 sec) N3-rp_colvar.inp -270.215634431173498 OK ( 8.63 sec) Periclase.inp -44.998481897028796 OK ( 3.49 sec) Periclase_2.inp -42.823082215679506 OK ( 7.63 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 3.20 sec) LM-KSDO.inp -5270.28169316254935 OK ( 4.23 sec) LM-KSDO-D.inp -5270.37710158087975 OK ( 6.61 sec) SiO2.inp -2190.75485690469668 OK ( 8.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest-3-2 (118 of 257) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-admm-2 (129 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 5.14 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672462 OK ( 6.08 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209011 OK ( 6.54 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230254 OK ( 1.24 sec) Ar_neumann.inp -21.07453252008565 OK ( 10.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ps-implicit-1-2 (125 of 257) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-double-hybrid-2 (130 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.80 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.73 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.73 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 6.34 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.71 sec) c2h2_list-1.inp 0.287924E+03 OK ( 3.27 sec) no_list-1.inp 0.105739E+04 OK ( 4.99 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.47 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.89 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.79 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.50 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.60 sec) o2-gapw-uks-restart-1.inp 0.754508E+03 OK ( 6.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nmr-4 (121 of 257) done in 54.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.07 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 11.27 sec) deca_cg.inp -0.710872118265617 OK ( 0.35 sec) deca_sc.inp -0.252779471272457 OK ( 0.45 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.04 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.07 sec) nacl_cg.inp -160.303854183954741 OK ( 1.37 sec) nacl_sc.inp -160.303854183864075 OK ( 2.66 sec) quartz_cg.inp 0.110910625643E+02 OK ( 13.57 sec) quartz_sc.inp 0.110910625668E+02 OK ( 13.46 sec) flibe.inp -0.117512040363E+01 OK ( 0.12 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 ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-pol (123 of 257) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dm-ls-scf-1 (132 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest (131 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508782 OK ( 4.70 sec) H2O_DSD-BLYP.inp -76.311305833143123 OK ( 4.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-double-hybrid-2 (130 of 257) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-admm-dm (133 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 0.93 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 0.76 sec) JAC_distr.inp -0.123353543684E+03 OK ( 12.16 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.32 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.17 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.82 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.40 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.04 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.75 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.16 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.08 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.72 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.75 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.68 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 0.83 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 0.82 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 0.81 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 0.82 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 0.70 sec) cubane_15.inp 0.1143720633 OK ( 0.36 sec) cubane_0.inp 0.1143720633 OK ( 0.43 sec) cf_genpot_debug.inp - OK ( 0.26 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.20 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 0.73 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.63 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.06 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.34 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.41 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.32 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.29 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-6 (124 of 257) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-md-extrap (134 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587665 OK ( 1.01 sec) Ar-ref-2.inp -42.09263109461514 OK ( 1.28 sec) Ar-ref-3.inp -42.11488990470012 OK ( 6.59 sec) Ar-ref-4.inp -42.28547136845749 OK ( 8.10 sec) Ar-ref-5.inp -42.11488990470015 OK ( 3.44 sec) Ar-ref-6.inp -42.28547136845752 OK ( 3.78 sec) Ar-ref-7.inp -42.28547136845751 OK ( 3.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sparsity (128 of 257) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-double-hybrid-3 (135 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289282 OK ( 5.24 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372850 OK ( 5.32 sec) CH3-BP-CAUCHY.inp -7.36936246289281 OK ( 4.68 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 5.38 sec) CH4-BP-MO_DIAG.inp -8.07859057522382 OK ( 3.09 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522381 OK ( 3.34 sec) CH4-BP-NONE.inp -8.07630758920075 OK ( 3.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-admm-2 (129 of 257) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ps-implicit-2-3 (136 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.07 sec) c2h4.inp -311.78373390456750 OK ( 0.08 sec) ch2o.inp -475.58698781898664 OK ( 0.14 sec) ch4.inp -180.05471494670982 OK ( 0.07 sec) ch4-restart.inp -180.05471494670985 OK ( 0.04 sec) h2o.inp -348.56201315272006 OK ( 0.31 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.47 sec) h2op.inp -325.35457974557704 OK ( 0.12 sec) hcn.inp -346.49686119222838 OK ( 0.08 sec) hf.inp -499.98506659307861 OK ( 0.36 sec) nh4.inp -256.98965446201578 OK ( 0.19 sec) st.inp -2068.33296097919083 OK ( 0.75 sec) ch4-ot.inp -180.05385433112986 OK ( 0.39 sec) h2o_lsd-ot.inp -348.56201309940155 OK ( 6.72 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509784 OK ( 0.47 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.44 sec) hf_z.inp -499.28113628477752 OK ( 0.41 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.50 sec) H2O-PDDG.inp -327.87747718063758 OK ( 0.10 sec) b2h6_pm6.inp -191.26932146375472 OK ( 0.32 sec) ch2o_pm6.inp -440.23051289700760 OK ( 0.27 sec) hcn_pm6.inp -314.52868313880828 OK ( 0.27 sec) md.inp -233.396761017515018 OK ( 1.98 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.49 sec) hcl.inp -279.22122951626670 OK ( 4.05 sec) hcl_ot.inp -279.22471953339198 OK ( 13.53 sec) hcl_z.inp -279.21403016786428 OK ( 4.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest-2-1 (126 of 257) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-2-2 (137 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320622 OK ( 5.17 sec) CH3_B2PLYP_allelec.inp -39.834792818663466 OK ( 9.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-double-hybrid-3 (135 of 257) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-epr-1 (138 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.41 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.29 sec) dftd3_t6.inp -84.2986351038 OK ( 2.58 sec) dftd3_t7.inp -84.2986244998 OK ( 2.90 sec) dftd3_t8.inp -0.00115782786021 OK ( 4.96 sec) dftd3_t9.inp -0.00115772641844 OK ( 1.60 sec) dftd3_t10.inp -0.00117296325816 OK ( 1.56 sec) dftd3_t11.inp -84.2986400085 OK ( 2.45 sec) dftd3_t12.inp -0.00117296325816 OK ( 1.66 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.53 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.44 sec) argon-vdW-DF1.inp -85.01056741077612 OK ( 0.84 sec) argon-vdW-DF2.inp -85.17259771466482 OK ( 0.86 sec) argon-vdW-DF-cx.inp -84.51209337687465 OK ( 0.89 sec) argon-vdW-DF1-C09.inp -84.47124087399085 OK ( 0.86 sec) argon-vdW-DF-optB88.inp -84.80655410403899 OK ( 1.63 sec) argon-vdW-DF-optPBE.inp -84.80939078848498 OK ( 1.69 sec) argon-vdW-DF2-b86r.inp -84.59933848151866 OK ( 0.94 sec) argon-vdW-DF-cx0p.inp -42.28866253952498 OK ( 12.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dft-vdw-corr-2 (127 of 257) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-4 (139 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041135 OK ( 0.85 sec) H2-big-2.inp -27.808422055528254 OK ( 0.82 sec) H2-big-3.inp -27.808586398678838 OK ( 0.83 sec) H2-big-4.inp -27.808505168773866 OK ( 0.83 sec) H2-big-5.inp -18.233645147453647 OK ( 0.44 sec) H2-big-6.inp -18.233645147453647 OK ( 0.34 sec) H2-big-7.inp -27.808422055041149 OK ( 1.56 sec) H2-big-8.inp -27.808422055041149 OK ( 1.64 sec) H2-big-9.inp -27.808395635731472 OK ( 0.84 sec) H2-big-10.inp -27.861568827910787 OK ( 3.34 sec) H2-big-11.inp -27.861589775425855 OK ( 6.40 sec) H2-big-12.inp -27.808422055041142 OK ( 0.93 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 1.48 sec) H2-big-nimages.inp -27.808422055041152 OK ( 0.98 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.32 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537340 OK ( 1.37 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dm-ls-scf-1 (132 of 257) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-3 (140 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524885 OK ( 5.86 sec) CH3-BP-NONE_DM.inp -7.36784986949246 OK ( 4.97 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 5.66 sec) CH4-BP-NONE_DM.inp -8.07630758920094 OK ( 3.48 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364430 OK ( 3.57 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824590 OK ( 2.96 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-admm-dm (133 of 257) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hybrid-3 (141 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288448 OK ( 1.12 sec) extrap-2.inp -34.29743973262727 OK ( 1.20 sec) extrap-3.inp -34.29743973259223 OK ( 1.06 sec) extrap-4.inp -23.96814208874561 OK ( 1.22 sec) extrap-5.inp -34.29743973259222 OK ( 1.07 sec) extrap-6.inp -34.29743996643138 OK ( 1.07 sec) extrap-7.inp -24.76644638274711 OK ( 1.38 sec) extrap-8.inp -34.29743818524955 OK ( 1.02 sec) extrap-9.inp -34.29743969070999 OK ( 1.41 sec) extrap-10.inp -34.29743973259223 OK ( 1.18 sec) extrap-1-far.inp -34.03789137521022 OK ( 1.02 sec) extrap-2-far.inp -34.03789135561564 OK ( 1.09 sec) extrap-3-far.inp -34.03789135566731 OK ( 1.02 sec) extrap-4-far.inp -34.03789135567886 OK ( 1.06 sec) extrap-5-far.inp -34.03789135566732 OK ( 1.07 sec) extrap-6-far.inp -34.03789123925033 OK ( 1.08 sec) extrap-7-far.inp -34.03789133026790 OK ( 1.36 sec) extrap-8-far.inp -34.03789135566647 OK ( 1.08 sec) extrap-9-far.inp -34.03789156693590 OK ( 1.32 sec) extrap-10-far.inp -34.03789135566731 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-md-extrap (134 of 257) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-excl-R (142 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134796 OK ( 18.52 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041287 OK ( 8.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ps-implicit-2-3 (136 of 257) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-3 (143 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 3.28 sec) H2O-meta.inp -17.16168353864567 OK ( 3.12 sec) H2O-meta_res0.inp -17.16173774136353 OK ( 1.39 sec) H2O-meta_res1.inp -17.16200759021188 OK ( 0.76 sec) H2O-meta_res2.inp -17.16019189138904 OK ( 2.08 sec) H2O-meta_res3.inp -17.16211383661782 OK ( 1.99 sec) H2O-tpss.inp -34.47564039699695 OK ( 1.20 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 1.13 sec) farming.inp - OK ( 2.79 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 3.15 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 1.78 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 1.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-2-2 (137 of 257) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-excl-G (144 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.06 sec) c2h4.inp -311.78373390456750 OK ( 0.06 sec) ch2o.inp -475.58698781898761 OK ( 0.13 sec) ch4.inp -180.05471494670982 OK ( 0.07 sec) ch4-restart.inp -180.05471494670985 OK ( 0.04 sec) h2o.inp -348.56201315272011 OK ( 0.29 sec) h2o_lsd.inp -348.56201315083581 OK ( 0.44 sec) h2op.inp -325.35457974557704 OK ( 0.13 sec) hcn.inp -346.49686119222838 OK ( 0.07 sec) hf.inp -499.98506659307856 OK ( 0.29 sec) nh4.inp -256.98965446201566 OK ( 0.16 sec) st.inp -2068.33296097096354 OK ( 0.80 sec) ch4-ot.inp -180.05385433112986 OK ( 0.41 sec) h2o_lsd-ot.inp -348.56201309940201 OK ( 7.11 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509886 OK ( 0.45 sec) NO2-ROKS.inp -746.41195754911587 OK ( 0.50 sec) c2h4_rm1.inp -306.76506723638983 OK ( 0.09 sec) h2op_2.inp -329.25843415920946 OK ( 1.20 sec) h2po4.inp -2630.34613336707753 OK ( 4.26 sec) geom.inp -5484.98115383713593 OK ( 5.64 sec) b2h6_pm6.inp -191.26932146375435 OK ( 0.33 sec) ch2o_pm6.inp -440.23051289700715 OK ( 0.26 sec) hcn_pm6.inp -314.52868313880901 OK ( 0.28 sec) H2O-MNDOD.inp -351.41062850631806 OK ( 0.48 sec) hcl.inp -277.98253318495540 OK ( 0.10 sec) brcl.inp -421.70439235613480 OK ( 0.17 sec) sih_x.inp -96.26092844300445 OK ( 0.11 sec) sih_y.inp -96.26092844300443 OK ( 0.13 sec) tio.inp -349.24954119989451 OK ( 0.15 sec) tio_noheader.inp -349.24954119989451 OK ( 0.15 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.09 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.08 sec) h2o_gks.inp -312.50238362395936 OK ( 0.07 sec) h2o_gks_p.inp -312.50255232278931 OK ( 1.46 sec) h2o_gks_e.inp -312.28506268668423 OK ( 1.26 sec) ice-ewald-mol.inp -2502.02061965270104 OK ( 0.42 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.42 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.39 sec) dimer_atprop.inp -697.08211512088781 OK ( 1.31 sec) h2o_vib.inp 1922.908914 OK ( 2.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest (131 of 257) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/ATOM/regtest-2 (145 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223289 OK ( 4.35 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401848 OK ( 2.28 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312668 OK ( 2.38 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702217 OK ( 5.45 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245483847 OK ( 1.97 sec) Li-hybrid-MCY3.inp -7.46323602712937 OK ( 6.96 sec) Ne-hybrid-MCY3.inp -128.86159937466641 OK ( 3.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hybrid-3 (141 of 257) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-lrigpw (146 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 8.33 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 9.60 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 9.29 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 7.01 sec) H2Om.inp -75.90112324269238 OK ( 4.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-epr-1 (138 of 257) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-lrigpw-2 (147 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.13 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.28 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.12 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.46 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.15 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.25 sec) al2o3.inp -0.281494799779E+03 OK ( 0.57 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.44 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.36 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.40 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.47 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.43 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.27 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.31 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.27 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.46 sec) NaCl.inp -0.754271873807E+02 OK ( 0.45 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.32 sec) water_2_TS.inp -0.0007023080 OK ( 1.98 sec) water_2_TS_CG.inp -0.0034700359 OK ( 4.65 sec) argon.inp -0.0001787063 OK ( 1.80 sec) 2d_pot.inp -0.3565450054 OK ( 0.07 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.32 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.39 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.37 sec) agpt.inp -0.292077327941E+01 OK ( 0.72 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.12 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.03 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-3 (140 of 257) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-admm-3 (148 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 0.95 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.64 sec) nh3-meta-ref.inp - OK ( 0.42 sec) nh3-meta-ref2.inp - OK ( 0.14 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.72 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.65 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.78 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.73 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.71 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.82 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.78 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.07 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.32 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.26 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.31 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.29 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.07 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.28 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.30 sec) loop.inp -0.110975214201E+01 OK ( 0.38 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.19 sec) cyhex.inp 0.334467445119E-01 OK ( 0.25 sec) cycbut.inp 0.146699955633E+00 OK ( 0.21 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.11 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.11 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.13 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.12 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.61 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.28 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.58 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.25 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.24 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.22 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.69 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.56 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.19 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.13 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.65 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.62 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 0.64 sec) nh3-meta-walks_2r.inp 0.146633526508E-01 OK ( 0.63 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.17 sec) lewis.inp -25.423499443424973 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-4 (139 of 257) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-3 (149 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135153 OK ( 0.49 sec) C4H10-qmmm-gauss-1.inp -27.99615935895864 OK ( 0.39 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.62 sec) C4H10-qmmm-gauss-3.inp -16.28646466218864 OK ( 1.04 sec) C4H10-qmmm-gauss-4.inp -14.20640099629950 OK ( 1.02 sec) C4H10-qmmm-gauss-5.inp -14.20640099629950 OK ( 1.12 sec) C4H10-qmmm-gauss-6.inp -14.20640099629938 OK ( 1.02 sec) C4H10-qmmm-gauss-7.inp -14.93841856898773 OK ( 0.91 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.54 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.59 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.34 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.16 sec) sio2-qmmm-gauss-1.inp -487.25602647620696 OK ( 1.11 sec) sio2-qmmm-gauss-2.inp -487.31898447629760 OK ( 1.12 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 0.77 sec) constr.inp -28.2314151412 OK ( 2.30 sec) C4H10-qmmm-gauss-12.inp -14.20640099629934 OK ( 1.01 sec) constr_hb_mm.inp -30.72831524242600 OK ( 1.64 sec) constr_hb_qm.inp -30.55019251857211 OK ( 1.62 sec) water_3_dist.inp -0.171314409831E+02 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-3 (143 of 257) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gw-cubic (150 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535281 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.18 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.16 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.15 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.18 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.18 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.19 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.19 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 ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-excl-R (142 of 257) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-double-hybrid-1 (151 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.25 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.04 sec) He_3.inp -1.416270865184 OK ( 0.04 sec) He_4.inp -1.344280962964 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.10 sec) F_2.inp -24.171954774816 OK ( 0.10 sec) F_3.inp -24.171954774816 OK ( 0.09 sec) F_4.inp -23.517790822115 OK ( 0.09 sec) F_5.inp -23.437623684262 OK ( 0.08 sec) U.inp -25598.253318868919 OK ( 5.52 sec) Ru.inp -15.9518066199 OK ( 2.21 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 5.58 sec) atom_1.inp -0.462506882641 OK ( 0.05 sec) atom_2.inp -0.356859139125 OK ( 0.06 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.07 sec) atom_5.inp -0.462506882641 OK ( 0.07 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 ( 0.04 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 ( 0.01 sec) slater_2.inp -24.243036046114 OK ( 0.23 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.04 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0627779844 OK ( 0.14 sec) slater_7.inp -2.8616551247 OK ( 0.84 sec) slater_8.inp -0.1875976021 OK ( 0.07 sec) slater_9.inp -525.7615443522 OK ( 0.23 sec) slater_10.inp -2.841058209720 OK ( 0.02 sec) Hg.inp -19601.624766751138 OK ( 2.94 sec) C.inp -37.799871796427 OK ( 0.22 sec) C_ADMM.inp -37.758721798836 OK ( 0.28 sec) C_tpss.inp -37.801438870459 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/ATOM/regtest-2 (145 of 257) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mp2-4 (152 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.18 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.21 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.15 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.18 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.20 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-excl-G (144 of 257) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sym-3 (153 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155342570167381 OK ( 6.73 sec) H2O_B2PLYP.inp -76.294872753305611 OK ( 4.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-double-hybrid-1 (151 of 257) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198120 OK ( 3.27 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522381 OK ( 3.17 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 3.31 sec) CH4-BP-CAUCHY.inp -8.07859057522381 OK ( 2.98 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 3.57 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 3.85 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003345711 OK ( 3.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-admm-3 (148 of 257) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-6-4 (154 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/LIBTEST (155 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615057 OK ( 1.47 sec) HeH-cdft-state-1.inp 0.048406444561 OK ( 1.95 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 2.01 sec) HeH-mixed-cdft-1.inp 509.054275708498 OK ( 0.45 sec) HeH-mixed-cdft-2.inp 509.054275708498 OK ( 0.41 sec) HeH-mixed-cdft-3.inp 544.950180203461 OK ( 0.42 sec) HeH-mixed-cdft-11.inp 616.641603574027 OK ( 0.43 sec) HeH-mixed-cdft-4.inp -2.432588089626468 OK ( 0.47 sec) HeH-mixed-cdft-5.inp -2.432588089626468 OK ( 0.47 sec) HeH-mixed-cdft-6.inp -2.438344396867005 OK ( 1.72 sec) HeH-mixed-cdft-7.inp -2.438344396867008 OK ( 1.84 sec) HeH-mixed-cdft-12.inp -2.84548287253433 OK ( 0.49 sec) HeH-mixed-cdft-8.inp 509.054275708497 OK ( 0.66 sec) HeH-mixed-cdft-9.inp -2.432588089626468 OK ( 0.75 sec) HeH-mixed-cdft-10.inp -2.438344396867027 OK ( 2.87 sec) HeH-mixed-cdft-13.inp -2.84548287253433 OK ( 0.67 sec) HeH-mixed-cdft-14.inp -2.432588089626468 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-3 (149 of 257) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-5-vib (156 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731291058 OK ( 5.06 sec) H2_tz2p_lri_diag.inp -1.05776908391663 OK ( 1.85 sec) H2_tz2p_lri_ot.inp -1.10263848158083 OK ( 1.56 sec) O2_opt_lribas.inp 0.0001055025 OK ( 2.25 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 2.11 sec) O2_debug_ints.inp - OK ( 1.60 sec) H2O_lri_stress.inp -17.14960221353889 OK ( 1.65 sec) H2O_lri_inv_autoselect.inp -17.14529622380302 OK ( 0.92 sec) H2O_lri_shg.inp -10.25090613732853 OK ( 1.04 sec) H2O_lri_molopt.inp -17.16068951632286 OK ( 6.91 sec) H2O_lri_ppl.inp 0.00096169 OK ( 5.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-lrigpw (146 of 257) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hfx-stress (157 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599522722713 OK ( 6.01 sec) 2H2O_dpa_2.inp -34.38594663742426 OK ( 5.71 sec) 2H2O_dpa_3.inp -34.38555816923581 OK ( 6.26 sec) 2H2O_dpa_4.inp -34.32111673105776 OK ( 5.24 sec) 2H2O_dpa_5.inp -34.38555832661490 OK ( 9.34 sec) 2H2O_dpa_6.inp -34.32111666579535 OK ( 8.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-lrigpw-2 (147 of 257) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-admm-1 (158 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463637 OK ( 6.61 sec) H2O_ADMM_MP2.inp -17.098151921441950 OK ( 10.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mp2-4 (152 of 257) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sym-4 (159 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664191 OK ( 0.73 sec) c8_broy.inp -43.77621008751849 OK ( 1.01 sec) c8_broy_gop.inp -44.22132785405808 OK ( 1.88 sec) c8_broy_gapw.inp -41.31719460954859 OK ( 1.41 sec) c8_broy_gapw_gop.inp -41.82739236902282 OK ( 3.24 sec) Ne_nlcc_md.inp -70.15254024270206 OK ( 3.36 sec) c8_broy_elpa.inp -43.77621008751363 OK ( 1.03 sec) Ne_GAPW_nlcc_md.inp -70.17028025545557 OK ( 2.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-6-4 (154 of 257) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sym-2 (160 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.13 sec) wat_freq_norot.inp 1736.710173 OK ( 0.14 sec) wat_freq_freeze.inp -37.593284 OK ( 0.11 sec) wat_mode_sel.inp 3370.329819 OK ( 0.10 sec) wat_mode_sel_range.inp 7.162315 OK ( 0.11 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.45 sec) N3dye_geoopt.inp 0.5616272352 OK ( 11.95 sec) N3dye_vib_bfgs.inp 1503.828308 OK ( 2.19 sec) N3dye_vib_bfgs2.inp 1721.151828 OK ( 0.82 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 0.90 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.78 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.26 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.91 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-5-vib (156 of 257) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gapw-3 (161 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 5.28 sec) G0W0_H2O_PBE_periodic.inp 16.42 OK ( 13.07 sec) G0W0_OH_PBE.inp 11.65 OK ( 8.18 sec) G0W0_kpoints_H2O.inp 15.20 OK ( 6.62 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 2.00 sec) G0W0_OH_PBE_svd.inp 11.65 OK ( 6.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gw-cubic (150 of 257) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sym-5 (162 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 9.93 sec) ch3.inp 2.83902802E+01 OK ( 4.57 sec) ch4-admm.inp -7.10694481E+00 OK ( 6.85 sec) h2o.inp 1.26297506E+01 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hfx-stress (157 of 257) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ri-laplace-mp2 (163 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.05 sec) c_27_CdSb.inp - OK ( 0.06 sec) c_27_Cementite.inp - OK ( 0.08 sec) c_27_CNCl.inp - OK ( 0.05 sec) c_27_Co2Si.inp - OK ( 0.10 sec) c_27_CrB.inp - OK ( 0.06 sec) c_27_Cu3Sb.inp - OK ( 0.07 sec) c_27_CuSbS2.inp - OK ( 0.10 sec) c_27_CuTe.inp - OK ( 0.07 sec) c_27_Fe2C.inp - OK ( 0.06 sec) c_27_FeB.inp - OK ( 0.07 sec) c_27_FeS2.inp - OK ( 0.06 sec) c_27_Ga3Pt5.inp - OK ( 0.07 sec) c_27_GeS.inp - OK ( 0.05 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.06 sec) c_27_I2.inp - OK ( 0.04 sec) c_27_KCNS.inp - OK ( 0.10 sec) c_27_MgB2C2.inp - OK ( 0.16 sec) c_27_MgB4.inp - OK ( 0.10 sec) c_27_MnP.inp - OK ( 0.07 sec) c_27_MoPt2.inp - OK ( 0.06 sec) c_27_PbCl2.inp - OK ( 0.09 sec) c_27_PtSn4.inp - OK ( 0.06 sec) c_27_ReSi2.inp - OK ( 0.06 sec) c_27_Sb2O3.inp - OK ( 0.08 sec) c_27_Sb2S3.inp - OK ( 0.07 sec) c_27_sGa.inp - OK ( 0.05 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.05 sec) c_27_TiO2.inp - OK ( 0.07 sec) c_27_TiS2.inp - OK ( 0.06 sec) c_27_TlF.inp - OK ( 0.05 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.05 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.06 sec) c_28_CoU.inp - OK ( 0.05 sec) c_28_CuPt.inp - OK ( 0.04 sec) c_28_Ga4Ni.inp - OK ( 0.06 sec) c_28_NH3.inp - OK ( 0.05 sec) c_28_NiSSb.inp - OK ( 0.08 sec) c_29_Al12W.inp - OK ( 0.05 sec) c_29_aN2.inp - OK ( 0.03 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.16 sec) c_29_SC16.inp - OK ( 0.05 sec) c_29_skutterudite.inp - OK ( 0.07 sec) c_2_aPu.inp - OK ( 0.07 sec) c_2_Cf.inp - OK ( 0.02 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.12 sec) c_31_AsCu3S4.inp - OK ( 0.07 sec) c_31_C3Pu2.inp - OK ( 0.08 sec) c_31_cl16.inp - OK ( 0.05 sec) c_31_Cu5Zn8.inp - OK ( 0.10 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.08 sec) c_31_MgSnCu4.inp - OK ( 0.09 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.07 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.07 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sym-3 (153 of 257) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-pexsi (164 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/LIBTEST test_01.inp - OK ( 6.07 sec) test_02.inp - OK ( 0.89 sec) test_pw.inp - OK ( 0.17 sec) test_pw_02.inp - OK ( 0.04 sec) test_pw_03.inp - OK ( 0.02 sec) test_pw_04.inp - OK ( 3.52 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.11 sec) test_cp_fm_gemm_02.inp - OK ( 0.13 sec) eig.inp - OK ( 0.03 sec) dbcsr_mm_blas.inp - OK ( 0.05 sec) dbcsr_multistack.inp - OK ( 0.17 sec) dbcsr_types.inp - OK ( 0.14 sec) dbcsr_blocks_01.inp 20978908949.261909 OK ( 0.24 sec) dbcsr_blocks_02.inp 21229174127.238155 OK ( 0.24 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.20 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.21 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.17 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.12 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.12 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.12 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.12 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.13 sec) dbcsr_io_1.inp - OK ( 0.08 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.71 sec) test_eri_mme_accuracy.inp - OK ( 1.05 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.30 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.00 sec) test_eri_mme_performance.inp - OK ( 2.56 sec) test_minimax.inp - OK ( 0.75 sec) test_shg_integrals_01.inp - OK ( 1.60 sec) test_shg_integrals_02.inp - OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/LIBTEST (155 of 257) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sym-1 (165 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483384 OK ( 5.32 sec) RI_laplace_MP2_CH3.inp -7.261764758834913 OK ( 6.08 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493407 OK ( 6.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ri-laplace-mp2 (163 of 257) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-rpa-cubic-scaling (166 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gapw-3 CO.inp -113.27555193628885 OK ( 2.37 sec) CO_xastpxhh.inp -103.60211898341132 OK ( 6.66 sec) CO_xastpval.inp -113.27555193676112 OK ( 0.53 sec) CO_xastpxhh_loclist.inp -89.94440214380722 OK ( 1.23 sec) CO_xes_core1homo0.inp -112.77416154443728 OK ( 3.43 sec) CO_xes_core0.5.inp -103.51266887220291 OK ( 6.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gapw-3 (161 of 257) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-4-3 (167 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.04 sec) c_17_rutile.inp - OK ( 0.05 sec) c_17_sCrFe.inp - OK ( 0.18 sec) c_17_SeTl.inp - OK ( 0.05 sec) c_17_Si2U3.inp - OK ( 0.05 sec) c_17_SiU3.inp - OK ( 0.05 sec) c_17_TCC.inp - OK ( 0.05 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.06 sec) c_17_zircon.inp - OK ( 0.09 sec) c_1_AsKSe2.inp - OK ( 0.07 sec) c_1_FeS2.inp - OK ( 0.06 sec) c_21_bainite.inp - OK ( 0.08 sec) c_21_bquartz.inp - OK ( 0.05 sec) c_21_CrSi2.inp - OK ( 0.06 sec) c_21_Mg2Ni.inp - OK ( 0.06 sec) c_22_Al5C3N.inp - OK ( 0.07 sec) c_22_bgraphite.inp - OK ( 0.03 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.06 sec) c_22_moissanite6.inp - OK ( 0.05 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.05 sec) c_23_Fe2P.inp - OK ( 0.05 sec) c_23_KAgCN2.inp - OK ( 0.10 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.06 sec) c_24_AlCCr2.inp - OK ( 0.07 sec) c_24_AlN3Ti4.inp - OK ( 0.09 sec) c_24_AsTi.inp - OK ( 0.07 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.03 sec) c_24_CMo.inp - OK ( 0.07 sec) c_24_CoSn.inp - OK ( 0.05 sec) c_24_Ctb.inp - OK ( 0.07 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.06 sec) c_24_graphite.inp - OK ( 0.04 sec) c_24_hcpA3.inp - OK ( 0.02 sec) c_24_idealo.inp - OK ( 0.06 sec) c_24_InNi2.inp - OK ( 0.05 sec) c_24_lavesC14.inp - OK ( 0.04 sec) c_24_lavesC36.inp - OK ( 0.07 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.05 sec) c_24_londsalite.inp - OK ( 0.04 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.06 sec) c_24_Ni3Sn.inp - OK ( 0.05 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.05 sec) c_24_tridymite.inp - OK ( 0.05 sec) c_24_W2B5.inp - OK ( 0.09 sec) c_25_AgAuSe.inp - OK ( 0.06 sec) c_25_AlPS4.inp - OK ( 0.06 sec) c_25_BaS3.inp - OK ( 0.04 sec) c_27_aIrV.inp - OK ( 0.07 sec) c_27_aNp.inp - OK ( 0.05 sec) c_27_aS.inp - OK ( 0.08 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.15 sec) c_27_CaCl2.inp - OK ( 0.05 sec) c_27_CaTiO3.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sym-2 (160 of 257) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-1-2 (168 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.19 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.11 sec) c_32_bcc.inp - OK ( 0.07 sec) c_32_bcristobalite.inp - OK ( 0.15 sec) c_32_Ca33Ge.inp - OK ( 0.14 sec) c_32_Ca7Ge.inp - OK ( 0.25 sec) c_32_causterite.inp - OK ( 0.14 sec) c_32_cferrite.inp - OK ( 0.50 sec) c_32_Cr23C6.inp - OK ( 0.41 sec) c_32_Cr3Si.inp - OK ( 0.05 sec) c_32_CsCl.inp - OK ( 0.07 sec) c_32_Cu2Mg.inp - OK ( 0.16 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.10 sec) c_32_F3W3C.inp - OK ( 0.27 sec) c_32_fcc.inp - OK ( 0.13 sec) c_32_ferrite.inp - OK ( 0.14 sec) c_32_fluorite.inp - OK ( 0.16 sec) c_32_Ga4Ni3.inp - OK ( 0.18 sec) c_32_hausterite.inp - OK ( 0.13 sec) c_32_Heusler.inp - OK ( 0.32 sec) c_32_hferrite16.inp - OK ( 0.11 sec) c_32_hferrite54.inp - OK ( 0.15 sec) c_32_La2O3.inp - OK ( 0.08 sec) c_32_NaCl.inp - OK ( 0.15 sec) c_32_NbO.inp - OK ( 0.05 sec) c_32_NiTi2.inp - OK ( 0.16 sec) c_32_Pt3O4.inp - OK ( 0.07 sec) c_32_Sb2Tl7.inp - OK ( 0.10 sec) c_32_Si34.inp - OK ( 0.18 sec) c_32_Si46.inp - OK ( 0.10 sec) c_32_spinel.inp - OK ( 0.22 sec) c_32_UB12.inp - OK ( 0.20 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.05 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 ( 0.08 sec) c_5_AsGa.inp - OK ( 0.05 sec) c_5_AsK3S4.inp - OK ( 0.09 sec) c_5_Au5Mn2.inp - OK ( 0.05 sec) c_5_AuTe2.inp - OK ( 0.06 sec) c_5_B2Pd5.inp - OK ( 0.07 sec) c_5_bSe.inp - OK ( 0.05 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.05 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.10 sec) c_5_GeS2.inp - OK ( 0.06 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.06 sec) c_5_NiTi.inp - OK ( 0.05 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.24 sec) c_5_PdSn2.inp - OK ( 0.04 sec) c_5_Pu.inp - OK ( 0.04 sec) c_5_ZrO2.inp - OK ( 0.07 sec) c_7_AgZn.inp - OK ( 0.05 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.07 sec) c_7_FeTiO3.inp - OK ( 0.07 sec) c_7_PdAl.inp - OK ( 0.09 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sym-4 (159 of 257) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-1-3 (169 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289282 OK ( 4.77 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289282 OK ( 4.55 sec) CH3-BP-NONE.inp -7.36784986949246 OK ( 4.53 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 4.90 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636704039 OK ( 4.43 sec) CH3-BP-NO_CORR_GAPW.inp -38.83876742761625 OK ( 6.77 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 5.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-admm-1 (158 of 257) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-rtp-2 (170 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.04 sec) c_8_Fe2P.inp - OK ( 0.06 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.06 sec) c_9_moissanite.inp - OK ( 0.05 sec) c_9_NiS.inp - OK ( 0.06 sec) c_s24_CrCl3.inp - OK ( 0.06 sec) G_C1.inp - OK ( 0.04 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.03 sec) G_C3.inp - OK ( 0.03 sec) G_C3v.inp - OK ( 0.04 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.03 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.03 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.03 sec) G_C7.inp - OK ( 0.03 sec) G_C7v.inp - OK ( 0.04 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 ( 0.04 sec) G_Cinfv.inp - OK ( 0.03 sec) G_Cs.inp - OK ( 0.03 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.02 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.03 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 ( 0.03 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 ( 0.02 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.03 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.04 sec) G_I.inp - OK ( 0.05 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 ( 0.03 sec) G_S8.inp - OK ( 0.03 sec) G_Td.inp - OK ( 0.03 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sym-5 (162 of 257) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-6-3 (171 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.07 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.04 sec) c_10_bB.inp - OK ( 0.52 sec) c_10_Bi2Te3.inp - OK ( 0.03 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.05 sec) c_10_caswellsiverite.inp - OK ( 0.07 sec) c_10_Fe7W6.inp - OK ( 0.10 sec) c_10_H3Ho.inp - OK ( 0.07 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.06 sec) c_10_Mo2B5.inp - OK ( 0.07 sec) c_10_omega.inp - OK ( 0.05 sec) c_10_WC.inp - OK ( 0.03 sec) c_12_Al2CdS4.inp - OK ( 0.06 sec) c_12_BPO4.inp - OK ( 0.07 sec) c_13_MoNi4.inp - OK ( 0.05 sec) c_13_PdS.inp - OK ( 0.06 sec) c_13_Te4Ti5.inp - OK ( 0.04 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.10 sec) c_14_ST12.inp - OK ( 0.04 sec) c_15_BaS3.inp - OK ( 0.03 sec) c_15_chalcopyrite.inp - OK ( 0.07 sec) c_15_PZT.inp - OK ( 0.06 sec) c_15_stannite.inp - OK ( 0.08 sec) c_17_Al2Cu.inp - OK ( 0.05 sec) c_17_Al3Ti.inp - OK ( 0.04 sec) c_17_Al3Zr.inp - OK ( 0.06 sec) c_17_Al4Ba.inp - OK ( 0.05 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.10 sec) c_17_AuCu.inp - OK ( 0.05 sec) c_17_B50.inp - OK ( 0.22 sec) c_17_bBeO.inp - OK ( 0.04 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.06 sec) c_17_Cu2Sb.inp - OK ( 0.04 sec) c_17_CuTi3.inp - OK ( 0.05 sec) c_17_Ga2Hf.inp - OK ( 0.04 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.07 sec) c_17_In2S3.inp - OK ( 0.10 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.06 sec) c_17_Mn12Th.inp - OK ( 0.07 sec) c_17_Mn3O4.inp - OK ( 0.08 sec) c_17_MoB.inp - OK ( 0.05 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.03 sec) c_17_NbNi8.inp - OK ( 0.07 sec) c_17_NbP.inp - OK ( 0.06 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sym-1 (165 of 257) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-15 (172 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 1.32 sec) HeH-cdft-newton-fd1.inp -2.432124885506697 OK ( 4.76 sec) HeH-cdft-md-newton-1-1.inp -2.438122049479732 OK ( 2.75 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661486877 OK ( 2.98 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661486810 OK ( 2.91 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301739 OK ( 4.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-4-3 (167 of 257) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hybrid-2 (173 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148532608 OK ( 2.29 sec) si8_lsd_broy_wc_list.inp 992.1692766819 OK ( 2.19 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503275 OK ( 2.25 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 2.43 sec) c8_kerker.inp -44.11857062837847 OK ( 0.55 sec) c8_pmix.inp -43.56688833744324 OK ( 0.54 sec) c8_pmix_gapw.inp -41.11266625407769 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-6-3 (171 of 257) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dm-ls-scf-2 (174 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733576721225 OK ( 7.54 sec) test_pexsi.inp -103.006481136692017 OK ( 4.26 sec) test_entropic_pexsi.inp -31.161826985097999 OK ( 12.06 sec) rho_mixing_pexsi.inp -43.839713739194806 OK ( 21.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-pexsi (164 of 257) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-4-2 (175 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.05 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.57 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.25 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.05 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 1.03 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.10 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.59 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.12 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.45 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.74 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 2.31 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 2.32 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 2.03 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 1.10 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467815 OK ( 3.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-rtp-2 (170 of 257) done in 30.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 0.67 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 0.70 sec) water_3_dist.inp -0.146090953012E-03 OK ( 0.71 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.19 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 0.76 sec) ethene.inp 0.300193181240E-02 OK ( 0.38 sec) butane.inp 0.465913117368E-01 OK ( 1.10 sec) deca_ala.inp -0.103615090453E+01 OK ( 1.75 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.45 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.64 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.36 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.30 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.33 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.32 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.29 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.12 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.30 sec) h2po4.inp -0.793833783008E+01 OK ( 0.48 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.63 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.22 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 1.95 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.13 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.12 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.22 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-1-2 (168 of 257) done in 31.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.34 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.53 sec) H+.inp 0.016349647995117 OK ( 0.31 sec) ef.inp 0.000237442973528 OK ( 0.01 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.21 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.08 sec) multipole_charge.inp -15.287642442896628 OK ( 0.04 sec) multipole_charge_check.inp -15.287641646632425 OK ( 0.04 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.02 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.02 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.02 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 0.113890035603410 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.84 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.05 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.49 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717490 OK ( 2.42 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.91 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.58 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 2.78 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104959 OK ( 2.53 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.16 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.21 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-1-3 (169 of 257) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/DFTB/regtest-nonscc (176 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest-4 (178 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-2 (177 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581145 OK ( 2.39 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728224 OK ( 3.27 sec) CH3-hybrid-handh-lsd.inp -39.50416074421296 OK ( 2.79 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535487 OK ( 2.91 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303137 OK ( 3.16 sec) NE-hybrid-HSE03-lda.inp -128.91384797313989 OK ( 2.63 sec) NE-hybrid-HSE06-lda.inp -128.80112152310468 OK ( 2.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hybrid-2 (173 of 257) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nmr-5 (179 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.33 sec) HeH-cdft-newton-fd1backward.inp -2.80099639032253 OK ( 1.20 sec) HeH-cdft-newton-fd2.inp -2.71320011698347 OK ( 1.54 sec) HeH-cdft-newton-fd1central.inp -2.76357755528484 OK ( 1.60 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852350076906 OK ( 4.46 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516488 OK ( 1.02 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831904079 OK ( 5.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-4-2 (175 of 257) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-shell-pol (180 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977762 OK ( 0.49 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 1.48 sec) ace_ala_nme_pm6_02.inp -67.527159993653186 OK ( 1.76 sec) ace_ala_nme_pm6_03.inp -67.527159993653186 OK ( 1.59 sec) ace_ala_nme_pm6_04.inp -67.527160019356870 OK ( 1.15 sec) ace_ala_nme_pm6_05.inp -67.527160019356870 OK ( 1.29 sec) ace_ala_nme_pm6_06.inp -67.527160019356870 OK ( 1.08 sec) ace_ala_nme_pm6_07.inp -67.527159822622707 OK ( 1.53 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 1.69 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 1.67 sec) ace_ala_nme_pm6_10.inp -67.527164714464789 OK ( 1.09 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 1.11 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 1.05 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.34 sec) H2O-32-dftb-ls-5.inp -65.156508922082011 OK ( 0.37 sec) H2O-32-dftb-ls-6.inp -65.156509160977762 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dm-ls-scf-2 (174 of 257) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-stress (181 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.08 sec) ch2o-2.inp -5.82159061359821 OK ( 0.16 sec) ch2o-3.inp -5.81373413468792 OK ( 0.22 sec) ch2o-r.inp -5.81373413468792 OK ( 0.19 sec) h2-1.inp -0.70875565358819 OK ( 0.04 sec) h2-2.inp -0.70875565358819 OK ( 0.05 sec) h2-3.inp -0.70875565358819 OK ( 0.05 sec) h2-4.inp -0.71042952969308 OK ( 0.13 sec) h2o-32_1.inp -131.08636939008781 OK ( 0.51 sec) h2o-32_2.inp -131.07999691054360 OK ( 0.47 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.37 sec) h2o-32_4.inp -131.07520911521178 OK ( 1.97 sec) MoS.inp -2.99616182900092 OK ( 0.24 sec) n2.inp -4.86560729572791 OK ( 0.90 sec) s2.inp -4.83731808711857 OK ( 0.20 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.11 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.28 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 0.46 sec) co2_1.inp -8.55586246566686 OK ( 0.06 sec) co2_2.inp -8.55586246566686 OK ( 0.07 sec) co2_3.inp -8.55586246566686 OK ( 0.09 sec) si_kp1.inp -10.06358203475392 OK ( 0.99 sec) si_kp2.inp - OK ( 6.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/DFTB/regtest-nonscc (176 of 257) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hirshfeld (182 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.37 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.41 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.41 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.41 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.27 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.34 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.34 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.32 sec) fixed_points.inp 17.200199874623529 OK ( 0.02 sec) mtd_test0.inp -0.752844452891E-02 OK ( 5.83 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 6.43 sec) mtd_test0_cuthill.inp -0.876148635129E-02 OK ( 5.89 sec) mtd_test0_hillslow.inp -0.975271933343E-02 OK ( 6.39 sec) mtd_test0_cuthillslow.inp -0.980794744889E-02 OK ( 6.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-15 (172 of 257) done in 42.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429746016 OK ( 5.56 sec) input_shell.inp -178.836492433317432 OK ( 4.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-shell-pol (180 of 257) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-image (183 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/NEB/regtest-4 (184 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest-4 4ring1.inp -596.99320504425657 OK ( 2.43 sec) 4ring2.inp -596.99253740774191 OK ( 2.60 sec) 5ring1.inp -747.21035426294100 OK ( 2.72 sec) 5ring2.inp -747.21035426294077 OK ( 2.59 sec) 5ring3.inp -747.20965558443322 OK ( 2.36 sec) 6ring1.inp -896.90110401255629 OK ( 2.28 sec) 6ring2.inp -896.90118006226942 OK ( 2.71 sec) 6ring3.inp -896.90058084917530 OK ( 2.30 sec) 6ring4.inp -896.90057395768099 OK ( 2.53 sec) 6ring5.inp -896.90289274364306 OK ( 2.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest-4 (178 of 257) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-meta (185 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.24 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.28 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.28 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.08 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.08 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.10 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.09 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.07 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.24 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.10 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.36 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.10 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.09 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.29 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.49 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.48 sec) sod.inp 0.119421504330E+02 OK ( 0.25 sec) sod2.inp 0.119421504330E+02 OK ( 0.26 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.82 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.80 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.24 sec) H2O-ST_debug.inp 0.0000019781 OK ( 2.46 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.39 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.37 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 2.62 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 2.76 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-2 (177 of 257) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mp2-2 (186 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 1.46 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 2.32 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 2.22 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 4.57 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-stress (181 of 257) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ot-refine-2 (187 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.55 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.45 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 2.02 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 7.00 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 6.48 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 5.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nmr-5 (179 of 257) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-2-1 (188 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576940 OK ( 0.45 sec) htest_2.inp -17.14603641576939 OK ( 0.34 sec) htest_3.inp -17.14603641576939 OK ( 0.45 sec) htest_4.inp -17.14603641576940 OK ( 0.41 sec) htest_5.inp -17.14603641576939 OK ( 0.36 sec) htest_6.inp -17.14603641576939 OK ( 0.51 sec) htest_7.inp -17.13771713040774 OK ( 0.43 sec) htest_8.inp -17.13771713040774 OK ( 0.45 sec) htest_9.inp -17.13771713040773 OK ( 0.61 sec) hlsd_1.inp -16.81101156919300 OK ( 0.66 sec) hlsd_2.inp -16.81101156919300 OK ( 0.91 sec) hlsd_3.inp -16.81101156919300 OK ( 0.67 sec) hlsd_4.inp -16.81101156919300 OK ( 0.67 sec) hlsd_5.inp -16.81101156919300 OK ( 0.82 sec) hlsd_6.inp -16.80070757657566 OK ( 0.77 sec) hlsd_7.inp -16.80070757657564 OK ( 0.92 sec) hlsd_8.inp -16.80070757657563 OK ( 1.02 sec) hlsd_9.inp -16.80070757657566 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hirshfeld (182 of 257) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dft-vdw-corr-1 (189 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260902 OK ( 1.95 sec) 2gly_IT-NEB-CV.inp -1.78745287534423 OK ( 2.99 sec) 2gly_IT-NEB-CV-res.inp -1.79824935483851 OK ( 1.13 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294998251 OK ( 4.44 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84511655375644 OK ( 4.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/NEB/regtest-4 (184 of 257) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/DFTB/regtest (190 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 13.90 sec) acid_water_meta.inp -79.84585655592811 OK ( 2.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-meta (185 of 257) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/xTB/regtest (191 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 3.22 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 3.80 sec) Cu-H2-qmmm-image-2.inp -1.15440438006382 OK ( 3.16 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 5.17 sec) Cu-H2-qmmm-image-4.inp -1.11520145054303 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-image (183 of 257) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-9 (192 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482376 OK ( 9.45 sec) H2O-02.inp -17.157097357547702 OK ( 8.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mp2-2 (186 of 257) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-gapw (193 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160043265155640 OK ( 3.14 sec) Cubic_RPA_H2O_check_filtering.inp -17.160043265154730 OK ( 3.19 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957459280 OK ( 2.90 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935990806 OK ( 2.40 sec) Cubic_RPA_CH3.inp -7.415768771743390 OK ( 5.05 sec) Cubic_RPA_check_PAOs.inp -17.145450250751548 OK ( 4.19 sec) Cubic_RPA_H2O_standard_svd.inp -17.160037461528411 OK ( 3.35 sec) Cubic_RPA_H2O_trunc.inp -17.160104846594656 OK ( 4.29 sec) RPA_kpoints_H2O.inp -17.384611910789115 OK ( 18.19 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.384611923796506 OK ( 22.66 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384614981816423 OK ( 7.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-rpa-cubic-scaling (166 of 257) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-4-1 (194 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666933 OK ( 0.27 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.33 sec) h2o_ot_lwdn_1.inp -17.09607220195587 OK ( 0.30 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.32 sec) o2_ot_chol_1.inp -31.70785812512161 OK ( 0.37 sec) o2_ot_chol_diis_1.inp -31.82229826057909 OK ( 0.49 sec) o2_ot_lwdn_1.inp -31.70373819277020 OK ( 0.39 sec) o2_ot_lwdn_diis_1.inp -31.81621403028391 OK ( 0.48 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 0.19 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.16 sec) h2o_ot_precond_5.inp -15.99918948158304 OK ( 0.17 sec) h2o_ot_precond_6.inp -15.99918948158303 OK ( 0.17 sec) h2o_ot_precond_7.inp -15.97103079410608 OK ( 0.19 sec) h2o_ot_precond_8.inp -15.97103079410607 OK ( 0.18 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.14 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.16 sec) no_ot_precond_2.inp -24.42342773825243 OK ( 0.23 sec) no_ot_precond_3.inp -24.42342773825243 OK ( 0.20 sec) no_ot_precond_5.inp -24.52785846603322 OK ( 0.27 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.26 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.28 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.24 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 0.27 sec) no_ot_precond_11.inp -24.51330398784121 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ot-refine-2 (187 of 257) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-4 (195 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 2.60 sec) H2-vib_tc.inp -5.75138548 OK ( 2.48 sec) H2O-2.inp -17.14619644954590 OK ( 0.68 sec) H2O-3.inp -17.14553123459408 OK ( 0.70 sec) H2O-4.inp -17.14677584574920 OK ( 0.72 sec) ZrO.inp -62.20520122489680 OK ( 0.51 sec) Ar-12.inp -21.04251999575907 OK ( 0.66 sec) Ar-13.inp -21.12624107439710 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-2-1 (188 of 257) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/TMC/regtest (196 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052093699 OK ( 1.95 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.22 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.10 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.09 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.25 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.30 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.18 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.37 sec) dftd3src1.inp -0.02610167828267 OK ( 2.78 sec) dftd3src2.inp -0.01190472609911 OK ( 6.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dft-vdw-corr-1 (189 of 257) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-1-1 (197 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.37 sec) HeH-cdft-secant.inp -2.43380161366950 OK ( 1.94 sec) HeH-cdft-broyden-bt1.inp -2.43247404298167 OK ( 3.39 sec) HeH-cdft-broyden-bt2.inp -2.43226496743110 OK ( 3.16 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788178742 OK ( 2.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-4-1 (194 of 257) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.13 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.10 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.10 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.12 sec) epc_1.inp -4.07357205844602 OK ( 0.16 sec) epc_2.inp -4.07355023693330 OK ( 0.12 sec) epc_3.inp -4.10500910796087 OK ( 0.15 sec) epc_4.inp -4.07358020377115 OK ( 0.20 sec) fdeb_1.inp - OK ( 1.28 sec) fdeb_2.inp - OK ( 1.44 sec) fdeb_3.inp - OK ( 1.31 sec) fdeb_4.inp - OK ( 1.50 sec) fdeb_5.inp - OK ( 1.26 sec) fdeb_6.inp - OK ( 1.47 sec) fdeb_7.inp - OK ( 2.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/DFTB/regtest (190 of 257) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-14 (199 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-chi-1 (198 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728130 OK ( 1.57 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 1.59 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475008 OK ( 6.40 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 5.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-gapw (193 of 257) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.23 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.22 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.19 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.21 sec) epc_1.inp -5.77019903377016 OK ( 0.23 sec) epc_2.inp -5.77017237051011 OK ( 0.26 sec) epc_3.inp -5.77019903377016 OK ( 0.30 sec) epc_4.inp -5.77021119370206 OK ( 0.25 sec) fdeb_1.inp - OK ( 1.37 sec) fdeb_2.inp - OK ( 1.54 sec) fdeb_3.inp - OK ( 1.40 sec) fdeb_4.inp - OK ( 1.77 sec) fdeb_5.inp - OK ( 1.35 sec) fdeb_6.inp - OK ( 1.73 sec) fdeb_7.inp - OK ( 2.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/xTB/regtest (191 of 257) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-10 (200 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ot-refine (201 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566519 OK ( 11.73 sec) C2H4_GRRM.inp -13.92453880691059 OK ( 0.33 sec) h2o_GRRM.inp 1465.664690 OK ( 2.11 sec) C2H4_frozen_GRRM.inp -13.92453880691060 OK ( 0.27 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 1.37 sec) C2H4_SCINE.inp -13.13721155237903 OK ( 0.41 sec) h2o_SCINE.inp 1465.664690 OK ( 1.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gpw-9 (192 of 257) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-1 (202 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.02 sec) TMC_1pot_H2ONH4.inp 0.20328768924022111 OK ( 0.12 sec) TMC_prot_reorder.inp 4.7761910846989615 OK ( 0.57 sec) TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.23 sec) TMC_PT.inp 0.55029051152245523 OK ( 0.10 sec) TMC_NPT.inp 4.4183527090890502 OK ( 0.23 sec) TMC_NPT_2pot.inp 4.7682876287348028 OK ( 0.73 sec) TMC_NPT_2pot_2.inp 4.7658426157334741 OK ( 0.60 sec) TMC_NPT_2pot_PT.inp 4.7855708318741703 OK ( 0.33 sec) TMC_sub_box.inp - OK ( 0.62 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.07 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/TMC/regtest (196 of 257) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/SE/regtest_2 (203 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 2.03 sec) crys_per_qmmm_anal.inp -0.03306937241440 OK ( 1.83 sec) crys_per_qmmm_spln.inp -0.03306936676764 OK ( 1.91 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.19 sec) acn-qmmm-re.inp -14.78512402427998 OK ( 0.62 sec) acn-conn-1.inp -291.98859621221845 OK ( 1.77 sec) wat_nacl.inp -16.691503876219254 OK ( 1.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-4 (195 of 257) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mp2-1 (204 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.19 sec) pot_input.inp 0.427871243040E-01 OK ( 0.04 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.08 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 ( 0.08 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.06 sec) gmax.inp -0.108299222629E+01 OK ( 0.10 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.12 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.88 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.87 sec) argon.inp -0.211229963864E+00 OK ( 0.86 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.68 sec) water_1.inp 0.374760458659E-02 OK ( 0.95 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.13 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.16 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.12 sec) water_2.inp 0.268336530288E-02 OK ( 1.02 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-1-1 (197 of 257) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.76 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.00 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.77 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.89 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.89 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 1.33 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.04 sec) imp_test_21.inp 0.804574647188983 OK ( 0.03 sec) imp_test_22.inp 0.804574647188983 OK ( 0.01 sec) opbend_test.inp 3.691532536434223 OK ( 0.05 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.04 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.03 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.02 sec) ignore.inp -0.911636536623E-06 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-14 (199 of 257) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622524 OK ( 0.60 sec) h2o_ot_refine_2.inp -17.09533893326598 OK ( 0.60 sec) h2o_ot_refine_diis_1.inp -17.16034285285234 OK ( 0.72 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 0.61 sec) o2_ot_refine_1.inp -31.50322326962441 OK ( 1.13 sec) o2_ot_refine_2.inp -31.29867256671145 OK ( 1.06 sec) o2_ot_refine_diis_1.inp -31.68975974949590 OK ( 1.27 sec) o2_ot_refine_diis_2.inp -31.26277230138733 OK ( 1.29 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 0.93 sec) o2_ot_refine_roks.inp -31.23722653728601 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ot-refine (201 of 257) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 1.48 sec) water-cdft-1.inp 7.980507208154 OK ( 0.38 sec) water-cdft-2.inp 7.980507208154 OK ( 0.35 sec) water-cdft-3.inp 7.980507208154 OK ( 0.40 sec) water-cdft-4.inp 7.980507208154 OK ( 0.42 sec) water-cdft-5.inp 7.980507208154 OK ( 0.34 sec) water-cdft-6.inp 7.980507208154 OK ( 0.35 sec) water-cdft-9.inp 9.993315307080 OK ( 4.04 sec) water-cdft-7.inp 7.895327942825 OK ( 0.41 sec) water-cdft-8.inp 7.980463707323 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-1 (202 of 257) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-md-lgvregion (207 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gapw-2 (205 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-2-swave (208 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.29 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.19 sec) O2-uks-chi-gpw-1.inp 0.102375E+03 OK ( 5.55 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 5.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-chi-1 (198 of 257) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-2-erf (206 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-8 (209 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.13 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.14 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.11 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.16 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.23 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.15 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.56 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.53 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.59 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.65 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.06 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.22 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.46 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.20 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.78 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.73 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-10 (200 of 257) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-2 (210 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012453 OK ( 5.74 sec) Li.inp -7.442887463667668 OK ( 6.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mp2-1 (204 of 257) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-almo-eda (211 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.82 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.86 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.01 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.77 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.62 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.83 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.69 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.92 sec) Si_tersoff_qmmm.inp -3418.06809308957509 OK ( 4.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/SE/regtest_2 (203 of 257) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-gauss (212 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 1.06 sec) NO2-ROKS.inp -203.77833570926907 OK ( 2.15 sec) C-levelshift.inp -37.44694658478291 OK ( 1.17 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 3.21 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-gapw-2 (205 of 257) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest-3-3 (213 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641197 OK ( 9.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-almo-eda (211 of 257) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 1.06 sec) langevin_regions-2.inp -34.29677997265436 OK ( 1.03 sec) langevin_regions-3.inp -34.28350376127469 OK ( 1.10 sec) langevin_regions-4.inp -34.28727275621165 OK ( 1.10 sec) langevin_regions-5.inp -34.36743837328399 OK ( 1.75 sec) langevin_regions-6.inp -34.36335765695710 OK ( 1.75 sec) langevin_regions-7.inp -34.37404052082776 OK ( 1.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-md-lgvregion (207 of 257) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ot-1-vib (215 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-epr-2 (214 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430418 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743673 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602523 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-2-swave (208 of 257) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796692 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633920 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178600 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126080 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555360 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146545 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-2-erf (206 of 257) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-elpa-qr (216 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-all-electron (217 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.03 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 ( 0.03 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.02 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.02 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.02 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 ( 0.02 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.02 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/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-gauss (212 of 257) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hybrid-1 (218 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.31 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.46 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.48 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.30 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.39 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.36 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.42 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.51 sec) HeH-cdft-5.inp 0.1451730893012 OK ( 0.79 sec) HeH-cdft-6.inp 0.1451730893007 OK ( 0.72 sec) HeH-cdft-7.inp 0.1451730893012 OK ( 0.69 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.30 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-2 (210 of 257) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.21 sec) G87_2.inp -0.145433971013E+01 OK ( 2.00 sec) G96.inp -0.136974966200E+01 OK ( 2.03 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 1.97 sec) water.inp -0.217671791223E-04 OK ( 1.03 sec) water_vel.inp 0.326955141887E-03 OK ( 1.06 sec) water_2.inp 0.210987116850E-02 OK ( 1.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-8 (209 of 257) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/FARMING/regtest-1 (219 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/TMC/regtest_ana_post_proc (220 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048520094 OK ( 1.82 sec) si128-elpa-qr.inp 0.24150048520094 OK ( 1.84 sec) si128-elpa-qr-unsafe.inp 0.24150048520094 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-elpa-qr (216 of 257) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.34 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.07 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.08 sec) TMC_ana_dip_cl.inp 0.24431502075681572 OK ( 0.07 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.05 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.10 sec) TMC_ana_extend_trajectory.inp - OK ( 0.34 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/TMC/regtest_ana_post_proc (220 of 257) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/FE/regtest-1 (221 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-9 (222 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.32 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 1.75 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 3.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-all-electron (217 of 257) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ot-refine-3 (223 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.70 sec) farming-2.inp - OK ( 0.65 sec) farming-3.inp - OK ( 0.34 sec) farming-4.inp - OK ( 0.76 sec) farming-5.inp - OK ( 0.62 sec) farming-6.inp - OK ( 0.30 sec) farming-7.inp - OK ( 0.55 sec) farming-8.inp - OK ( 0.56 sec) farming-9.inp - OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/FARMING/regtest-1 (219 of 257) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-11 (224 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088575 OK ( 2.05 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104153 OK ( 2.21 sec) H2O-hybrid-pbe0.inp -76.31995335312665 OK ( 2.17 sec) H2O-hybrid-b3lyp.inp -76.37338940401851 OK ( 2.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-hybrid-1 (218 of 257) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-as (225 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880861 OK ( 2.20 sec) wfn_ex2.inp -636.12635360967454 OK ( 2.18 sec) wfn_ex3.inp -636.12635356502892 OK ( 2.39 sec) wfn_ex4.inp -636.12635359099988 OK ( 2.57 sec) H2O-4.inp -636.04298707892679 OK ( 3.86 sec) LiH.inp 1.045281E+01 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest-3-3 (213 of 257) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-rtp-1 (226 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 8.05 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.59 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-epr-2 (214 of 257) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-13 (227 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 2.65 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 2.68 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 2.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/FE/regtest-1 (221 of 257) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nmr-3 (228 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.39 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.41 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.23 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.26 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.22 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.28 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-9 (222 of 257) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/NEB/regtest-2 (229 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 1.04 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 1.06 sec) vib-mixed.inp 2160.694012 OK ( 2.88 sec) dip-mixed.inp -17.248506334900540 OK ( 0.76 sec) vib-int-mixed.inp 2284.491113 OK ( 13.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ot-1-vib (215 of 257) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-3-1 (230 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681653 OK ( 0.42 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 0.48 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231920 OK ( 0.73 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231901 OK ( 0.71 sec) h2o_ot_refine_3.inp -17.08884672062652 OK ( 0.35 sec) h2o_ot_refine_4.inp -17.11857283462034 OK ( 0.30 sec) o2_ot_refine_3.inp -31.60858514412412 OK ( 0.50 sec) o2_ot_refine_4.inp -31.58768162894825 OK ( 0.42 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.20 sec) h2o_ot_precond_2.inp -16.06790080245652 OK ( 0.17 sec) h2o_ot_precond_3.inp -16.02559849773784 OK ( 0.19 sec) h2o_ot_precond_4.inp -15.85782186381702 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ot-refine-3 (223 of 257) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mom-1 (231 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 1.45 sec) be.inp -14.49107600944465 OK ( 5.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-as (225 of 257) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.18 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.23 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.23 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.26 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.23 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 ( 0.22 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-11 (224 of 257) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-pao-3 (233 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/NEB/regtest-1 (232 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 4.28 sec) check_ex_14.inp 0.005020140884419 OK ( 0.07 sec) test_ex_14.inp 0.005020140884419 OK ( 0.08 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.04 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/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-13 (227 of 257) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/optimize_input/regtest-1 (234 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.71 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.75 sec) H2-rtp.inp -0.90223968349591 OK ( 1.19 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.25 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.85 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-rtp-1 (226 of 257) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-spin-spin-1 (235 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153459 OK ( 0.67 sec) He_pao_initguess_exp.inp -2.888972913350902 OK ( 0.43 sec) He_pao_initguess_fock.inp -2.888972913350902 OK ( 0.42 sec) He_pao_initguess_rotinv.inp -2.888972913350902 OK ( 0.38 sec) He_pao_initguess_gth.inp -2.888972913350902 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-pao-3 (233 of 257) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-properties/resp (236 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 4.18 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.32 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nmr-3 (228 of 257) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nmr-2 (237 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568774829 OK ( 1.13 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 1.07 sec) 2gly_EB-NEB.inp 49.27319370383506 OK ( 1.00 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/NEB/regtest-1 (232 of 257) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest-3-1 (238 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.08 sec) driver.inp 0.1072347063760515E+03 OK ( 0.35 sec) driver-restart.inp 0.1076965059321602E+03 OK ( 0.72 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/optimize_input/regtest-1 (234 of 257) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-field (239 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.39 sec) HeH-cdft-state-1.inp 0.048406444556 OK ( 1.91 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 1.94 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573458 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-cdft-3-1 (230 of 257) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.13 sec) 2gly_DIIS-NEB.inp -2.62726002521101 OK ( 1.08 sec) 2gly_DIIS-SD-NEB.inp -0.92697352471837 OK ( 0.85 sec) 2gly_DIIS-SD-2.inp -1.06490775360948 OK ( 0.95 sec) 2gly_DIIS-DNEB.inp -1.91989337360658 OK ( 1.07 sec) 2gly_DIIS-SM.inp 1.75820641299355 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/NEB/regtest-2 (229 of 257) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-optbas (241 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/FE/regtest-3 (240 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416963 OK ( 0.65 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 0.63 sec) h2o_pbe_mom_s2.inp -16.85959056542186 OK ( 0.70 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.60 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 0.79 sec) h2o_pbe_mom_t2.inp -16.87080862223540 OK ( 0.61 sec) h2o_pbe_mom_t3.inp -16.82720533369757 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-mom-1 (231 of 257) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-elpa (242 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-elpa H2O-6.inp -17.14603641576939 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-elpa (242 of 257) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-linearscaling (243 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-field efield.inp - OK ( 0.15 sec) dfield.inp - OK ( 0.09 sec) efield_md.inp 0.374760458659E-02 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-field (239 of 257) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SWARM/regtest-glbopt-1 (244 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.31 sec) H-0.inp -0.319258384771667 OK ( 0.08 sec) H2-0.inp -0.993280881213762 OK ( 0.19 sec) H2.inp -0.037305167769230 OK ( 0.13 sec) H2O-MNDO.inp -12.913048351744973 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SE/regtest-3-1 (238 of 257) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/TAMC/regtest (245 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.48 sec) CH3OH_periodic.inp 2.456029 OK ( 0.47 sec) graphite.inp -1.073313 OK ( 0.70 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.43 sec) graphite_REPEAT.inp 0.006058 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-properties/resp (236 of 257) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS (246 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 1.54 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/FE/regtest-3 (240 of 257) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/NEB/regtest-3 (247 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.50 sec) w3-filter.inp -51.14051793380911 OK ( 0.81 sec) w3-filter-2.inp -78.30555080270771 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-linearscaling (243 of 257) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.88 sec) ch4-gapw-issc-2.inp 0.1124132863258163E+01 OK ( 1.05 sec) no-gapw-issc-1.inp 0.2411285287376992E+03 OK ( 1.13 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.41 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.86 sec) he-polar-1.inp 0.136258E+02 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-spin-spin-1 (235 of 257) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-lrigpw (249 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845327 OK ( 0.76 sec) opt-1.inp -.46916008E+03 OK ( 3.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-optbas (241 of 257) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-lsroks (248 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/FE/regtest-2 (250 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.31 sec) LJ10_minhop_2.inp -0.28422125E-01 OK ( 0.25 sec) LJ10_mincrawl_1.inp -0.28421694E-01 OK ( 1.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/SWARM/regtest-glbopt-1 (244 of 257) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-fftw (251 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 5.30 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-nmr-2 (237 of 257) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-quip (252 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026095805 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QMMM/QS/regtest-lrigpw (249 of 257) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.77 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/NEB/regtest-3 (247 of 257) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-quip (252 of 257) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/ATOM/regtest-libxc (253 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-plumed2 (254 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sto (255 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271156 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-fftw (251 of 257) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ri-laplace-mp2-cubic (256 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS C.inp -5.33863059845551 OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS (246 of 257) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/FE/regtest-2 (250 of 257) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dm-ls-scf-4 (257 of 257) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-lsroks O2.inp -31.43642997434281 OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-lsroks (248 of 257) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/ATOM/regtest-libxc (253 of 257) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/Fist/regtest-plumed2 (254 of 257) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/TAMC/regtest dimer.inp -31.336010771880019 OK ( 4.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/TAMC/regtest (245 of 257) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sto H2O_t1.inp -75.65968909945596 OK ( 2.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-sto (255 of 257) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902110 OK ( 0.47 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902110 OK ( 0.46 sec) H2O-dft-ls-PROOT3.inp -17.031737715849744 OK ( 0.46 sec) H2O-dft-ls-PROOT4.inp -17.031737702667687 OK ( 0.47 sec) H2O-dft-ls-PROOT5.inp -17.031737600341973 OK ( 0.47 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145982 OK ( 0.47 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145986 OK ( 0.46 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145986 OK ( 0.46 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145911 OK ( 0.47 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152427 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-dm-ls-scf-4 (257 of 257) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720139 OK ( 4.97 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944641 OK ( 5.75 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944643 OK ( 5.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/tests/QS/regtest-ri-laplace-mp2-cubic (256 of 257) done in 18.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-01-17_15-11-57 regtesting location last dir: /workspace/cp2k/regtesting/local/psmp/LAST-local-psmp --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=77.5, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=25.2804, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=17.879, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=10.8535, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=6.85, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=3.726, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3332 Number of NEW tests 0 Total number of tests 3332 GREPME 0 0 3332 0 3332 X Summary: correct: 3332 / 3332; 32min Status: OK -------------------------------------------------------------------------- Regtest took 1924.00 seconds. -------------------------------------------------------------------------- Fri Jan 17 15:44:00 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-01-17 15:44:00+00:00