StartDate: 2021-03-06 19:49:33+00:00 CpuId: 32x Intel Xeon W 2000 / Scalable Bronze 3000 / Silver 4000 / Gold 5000 / 6000 / Platinum 8000 (Skylake), 14nm CommitSHA: 48a9b3d75196fc51a439791a272e037b7eddaff1 CommitTime: 2021-03-06 18:15:00 +0100 CommitAuthor: Matthias Krack CommitSubject: Match file and project name 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: 48a9b3d75196fc51a439791a272e037b7eddaff1 CommitTime: 2021-03-06 18:15:00 +0100 CommitAuthor: Matthias Krack CommitSubject: Match file and project name ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 54 input files and 0 errors. ========== 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 Sat Mar 6 19:58:40 UTC 2021 configuration: local-psmp regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40 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 shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: 48a9b3d75196fc51a439791a272e037b7eddaff1 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: 46cd0928465ee6bf21d82e5aac0a1970dcb54501 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2021-03-06 18:15:00 +0100 CommitAuthor: Matthias Krack CommitAuthorEmail: matthias.krack@psi.ch CommitSubject: Match file and project name --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115564 115564 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-10.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-10.2.0/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__COSMA -D__ELPA -D__LIBPEXSI -D__QUIP -D__GSL -D__PLUMED2 -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__SPLA -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 -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openmpi-4.0.5/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.10/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-5.1.2/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/include/elpa_openmp-2020.11.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/include/elpa_openmp-2020.11.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.13/include' -I'/opt/cp2k-toolchain/install/SpLA-1.2.1/include' -I/opt/cp2k-toolchain/install/sirius-7.0.2/include -std=c11 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openmpi-4.0.5/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.10/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-5.1.2/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/include/elpa_openmp-2020.11.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/include/elpa_openmp-2020.11.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.13/include' -I'/opt/cp2k-toolchain/install/SpLA-1.2.1/include' -I/opt/cp2k-toolchain/install/sirius-7.0.2/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openmpi-4.0.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openmpi-4.0.5/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.10/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-5.1.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.2/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -L'/opt/cp2k-toolchain/install/cosma-2.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/cosma-2.2.0/lib' -L'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/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/superlu_dist-6.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -L'/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -L'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/lib' -L'/opt/cp2k-toolchain/install/gsl-2.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.6/lib' -L'/opt/cp2k-toolchain/install/plumed-2.6.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.6.2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.12.0/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/spglib-1.16.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -L'/opt/cp2k-toolchain/install/libvori-201229/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-201229/lib' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.13/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.13/lib' -L'/opt/cp2k-toolchain/install/SpLA-1.2.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpLA-1.2.1/lib' -L'/opt/cp2k-toolchain/install/sirius-7.0.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.0.2/lib' LIBS = -lsirius -lspla -lspfft -lsymspg -lvdwxc -lhdf5 -lhdf5_hl -lplumed -ldl -lstdc++ -lz -ldl -lgsl -lgslcblas -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lcosma_pxgemm -lcosma -lgrid2grid -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lopenblas -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (psmp) =========== mpif90 --version GNU Fortran (GCC) 10.2.0 Copyright (C) 2020 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-10.2.0/bin/gcc --version gcc (GCC) 10.2.0 Copyright (C) 2020 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) 2.34 Copyright (C) 2020 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 4.2.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2016 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 python3 --version Python 3.8.5 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0 (2020-12-09) ---------------------------- 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-2021-03-06_19-58-40/make.out) make -j 32 ARCH=local VERSION=psmp went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/psmp/../../..//exe/local/cp2k.psmp : linux-vdso.so.1 (0x00007ffe4ddcc000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.13/lib/libspfft.so.0 (0x00007f737d7cd000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007f737d77e000) libhdf5.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5.so.200 (0x00007f737d289000) libhdf5_hl.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5_hl.so.200 (0x00007f737d263000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumed.so (0x00007f737d25a000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f737d250000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libstdc++.so.6 (0x00007f737d079000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f737d05d000) libgsl.so.25 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgsl.so.25 (0x00007f737cda5000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgslcblas.so.0 (0x00007f737cd68000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f737cd45000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007f737cd2e000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f737ca91000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f737ca89000) libmpi.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.5/lib/libmpi.so.40 (0x00007f737c974000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.10/lib/libopenblas.so.0 (0x00007f737bdd2000) libmpi_usempif08.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.5/lib/libmpi_usempif08.so.40 (0x00007f737bd9a000) libmpi_usempi_ignore_tkr.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.5/lib/libmpi_usempi_ignore_tkr.so.40 (0x00007f737bd8d000) libmpi_mpifh.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.5/lib/libmpi_mpifh.so.40 (0x00007f737bd21000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgfortran.so.5 (0x00007f737ba68000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f737b919000) libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1 (0x00007f737b8ed000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgomp.so.1 (0x00007f737b8ac000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgcc_s.so.1 (0x00007f737b892000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libquadmath.so.0 (0x00007f737b847000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f737b655000) /lib64/ld-linux-x86-64.so.2 (0x00007f737d807000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumedKernel.so (0x00007f737ae53000) libopen-rte.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.5/lib/libopen-rte.so.40 (0x00007f737ad9d000) libopen-pal.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.5/lib/libopen-pal.so.40 (0x00007f737aca4000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f737ac97000) libutil.so.1 => /lib/x86_64-linux-gnu/libutil.so.1 (0x00007f737ac92000) -------------------------------------------------------------------------- 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 libvori libbqb 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-2021-03-06_19-58-40/test/UNIT/parallel_rng_types_unittest (1 of 273) Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/test/UNIT/memory_utilities_unittest (2 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/UNIT/parallel_rng_types_unittest (1 of 273) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/UNIT/memory_utilities_unittest (2 of 273) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/test/UNIT/libcp2k_unittest (3 of 273) Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/test/UNIT/grid_unittest (4 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-corr_dipm (5 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-admm-gapw (6 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-rs-dhft (7 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sos-mp2-lr (8 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/UNIT/grid_unittest grid_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/UNIT/grid_unittest (4 of 273) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/UNIT/libcp2k_unittest (3 of 273) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-rpa-lr (9 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mp2-lr (10 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-xastdp (11 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gw2x (12 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143936 OK ( 3.84 sec) H2O-srLDAlrMP2.inp -14.953293495369612 OK ( 4.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-rs-dhft (7 of 273) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-negf (13 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 2.65 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 9.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-corr_dipm (5 of 273) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-negf-fft (14 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661843 OK ( 6.07 sec) H2O-sos-mp2-lr.inp -16.861066997407917 OK ( 5.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sos-mp2-lr (8 of 273) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ri-rpa-axk (15 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373260542 OK ( 4.58 sec) H2O-mp2-gpw-lr.inp -16.964068900720928 OK ( 3.05 sec) H2O-ri-mp2-lr.inp -16.861821881789279 OK ( 4.30 sec) H2O-ri-mp2-lr-mme.inp -16.856287095036542 OK ( 13.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mp2-lr (10 of 273) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ri-rpa-rse (16 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958556693 OK ( 5.17 sec) H2O-ri-rpa-lr-mme.inp -16.851159582022145 OK ( 3.53 sec) H2O-rpa-axk-lr.inp -16.840956522844031 OK ( 8.88 sec) H2O-rpa-cubic-lr.inp -16.867724875646164 OK ( 4.93 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482756909 OK ( 3.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-rpa-lr (9 of 273) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-hirshfeld-2 (17 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-negf li_chain.inp - OK ( 26.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-negf (13 of 273) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-hirshfeld (18 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753308 OK ( 6.73 sec) Cubic_RPA_RSE_H2.inp -1.174785704100757 OK ( 2.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ri-rpa-rse (16 of 273) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SIRIUS/regtest-1 (19 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.49 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 0.96 sec) HeH-cdft-state-2.inp 1.849710969803 OK ( 1.58 sec) HeH-mixed-cdft-1.inp 204.357138289268 OK ( 0.59 sec) HeH-mixed-cdft-2.inp 154.149819064068 OK ( 0.68 sec) HeH-mixed-cdft-3.inp -2.80477609770157 OK ( 0.52 sec) HeH-mixed-cdft-8.inp 204.357138289268 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-hirshfeld-2 (17 of 273) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-embed (20 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405788227 OK ( 15.83 sec) RPA_AXK_H2O_svd.inp -17.230359322896327 OK ( 13.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ri-rpa-axk (15 of 273) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-pod (21 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 32.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-negf-fft (14 of 273) done in 34.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615106 OK ( 1.47 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.49 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.49 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.31 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.29 sec) HeH-cdft-3.inp 1.197176182544 OK ( 0.36 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-hirshfeld (18 of 273) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-debug-1 (22 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-debug-2 (23 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 5.61 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 5.33 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 4.53 sec) O2-HF-uks.inp 524.866496 OK ( 2.69 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 18.45 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 2.46 sec) Ne-pbc-truncated.inp 919.922795 OK ( 3.19 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 7.76 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 9.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gw2x (12 of 273) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-debug-3 (24 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918445 OK ( 4.85 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918446 OK ( 4.85 sec) CH3-BP-CAUCHY.inp -7.34857884918438 OK ( 5.46 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959389 OK ( 3.70 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586207 OK ( 7.61 sec) H2O-ADMMP-OPTX.inp -16.84585714177492 OK ( 2.98 sec) O2-triplet-ADMMS.inp -31.32005439243088 OK ( 15.11 sec) MD-1.inp -8.05212222518168 OK ( 12.28 sec) H2-geo-ALL.inp -1.15560300364565 OK ( 9.46 sec) MD-2-ALL.inp -8.05318571883498 OK ( 11.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-admm-gapw (6 of 273) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-diag (25 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 1.24 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.02 sec) H2O-B3LYP-full.inp 519.822873 OK ( 5.35 sec) H2O-B3LYP-full-restart.inp - OK ( 1.11 sec) CO-PBE0.inp 519.471902 OK ( 3.80 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 6.86 sec) H2O-32-ot_solver.inp 500.422869 OK ( 12.91 sec) Ne-pbc-truncated.inp 890.773794 OK ( 2.99 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 3.40 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 2.32 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 2.72 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 2.83 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 13.65 sec) CH3-PBE-uks.inp 265.243341 OK ( 11.38 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 2.33 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 2.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-xastdp (11 of 273) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/xTB/regtest-1 (26 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212946 OK ( 6.91 sec) helium-pbe-4A.inp -5.08059541362966 OK ( 9.49 sec) helium-pbe-5A.inp -5.08297667830854 OK ( 6.96 sec) ethylene-pbe-4A.inp -26.56120428945648 OK ( 10.02 sec) furane-pbe-4A.inp -80.83277823390674 OK ( 25.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-pod (21 of 273) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/xTB/regtest-2 (27 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 24.97 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 24.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-debug-3 (24 of 273) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/xTB/regtest-3 (28 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 7.50 sec) h2o_polar.inp 0.164538039002E+02 OK ( 9.95 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 6.24 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 8.55 sec) h2o_gga.inp 0.163373158130E+02 OK ( 19.53 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 23.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-debug-1 (22 of 273) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/xTB/regtest-4 (29 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331250313E+02 OK ( 22.28 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 24.39 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 13.32 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 28.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-debug-2 (23 of 273) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/xTB/regtest-5 (30 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501120 OK ( 1.45 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.45 sec) H2O-32-xtb-ls-3.inp -92.315985244652140 OK ( 0.53 sec) H2O-32-xtb-ls-4.inp -92.315984055047466 OK ( 0.61 sec) H2O-32-xtb-ls-5.inp -92.315984900840064 OK ( 0.62 sec) H2O-32-xtb-ls-6.inp -92.315984055047466 OK ( 0.60 sec) H2O-32-xtb-ls-7.inp -92.315984880279345 OK ( 0.62 sec) H2O-32-xtb-ls-8.inp -92.315984903564384 OK ( 0.62 sec) H2O-xtb-tc2-1.inp -92.315984177510941 OK ( 0.49 sec) H2O-xtb-tc2-2.inp -92.315984177511325 OK ( 0.57 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.42 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.42 sec) h2o_vib.inp 1465.664690 OK ( 2.09 sec) tmol.inp -41.908538858132438 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/xTB/regtest-4 (29 of 273) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/xTB/regtest-debug (31 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 1.31 sec) H2O-field-gopt-lsd.inp -5.76960970095176 OK ( 2.29 sec) H2O-field.inp - OK ( 10.89 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 0.60 sec) HF-field.inp -5.62817044142137 OK ( 1.32 sec) HF-field-gopt.inp -5.66007154404512 OK ( 1.01 sec) HF-field-debug.inp - OK ( 6.44 sec) HF-dfilter-debug.inp - OK ( 3.52 sec) HF-dfield-gopt.inp -5.66113975866155 OK ( 1.15 sec) HF-dfield.inp -5.66099020966660 OK ( 0.49 sec) HF-dfield-debug.inp - OK ( 2.96 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.19 sec) HF-loc-field-gopt.inp -5.66976248341630 OK ( 1.48 sec) HF-loc-field-debug.inp - OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/xTB/regtest-2 (27 of 273) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-almo-strong (32 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/xTB/regtest-1 ch2o.inp -7.84456570296342 OK ( 1.76 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.45 sec) ch2o_lsd.inp -7.19650182424155 OK ( 2.75 sec) ch2o_smear.inp -7.19650182424155 OK ( 2.52 sec) tmol.inp -41.90853885813242 OK ( 0.55 sec) h2.inp -1.03458111733093 OK ( 0.41 sec) h2_kab.inp -0.99816595710837 OK ( 0.46 sec) h2o-md.inp -185.14802701162785 OK ( 7.63 sec) h2o_str.inp -5.76547341028038 OK ( 3.15 sec) h2o-atprop.inp -185.16704903779495 OK ( 9.10 sec) h2o-atprop0.inp -187.45499307089003 OK ( 1.11 sec) si_geo.inp -14.55678348978413 OK ( 1.90 sec) si_kp.inp -14.75431646565682 OK ( 23.22 sec) h2o_dimer.inp -11.54506384130838 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/xTB/regtest-1 (26 of 273) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-elpa-2 (33 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.24 sec) h2o_rtp.inp -5.76549019124211 OK ( 3.65 sec) h2o_emd.inp -5.76683221354591 OK ( 2.97 sec) si8_wan.inp -14.36403406802529 OK ( 1.35 sec) si_kp.inp -14.75266668155250 OK ( 2.63 sec) tmol.inp -41.90853885813242 OK ( 0.81 sec) ch2o.inp -7.84456570305607 OK ( 0.21 sec) ch2o_print.inp -7.84456570305607 OK ( 0.38 sec) ch2o_cube.inp -7.84456570305607 OK ( 0.94 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.17 sec) ch2o_loc.inp -13.55045387785865 OK ( 1.31 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.76 sec) si_print.inp -14.75266668154361 OK ( 2.58 sec) si_band.inp -14.75266668154361 OK ( 2.06 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.34 sec) graphite-stm.inp -7.91352193418837 OK ( 3.29 sec) si_dos.inp -14.75266668154361 OK ( 2.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/xTB/regtest-3 (28 of 273) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-5 (34 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846678 OK ( 1.35 sec) He2-cdft-diag-1.inp -4.526329437291667 OK ( 1.70 sec) He2-cdft-diag-2.inp -4.526329530761020 OK ( 1.69 sec) He2-mixed-cdft-diag-1.inp 444.493157682011 OK ( 0.91 sec) He2-mixed-cdft-diag-2.inp 0.120864933551 OK ( 1.05 sec) He2-mixed-cdft-diag-3.inp 444.493471275989 OK ( 1.03 sec) He2-mixed-cdft-diag-5.inp 444.493471275989 OK ( 1.06 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 0.92 sec) He2-mixed-cdft-diag-7.inp 535.869873289153 OK ( 0.97 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112275179 OK ( 1.54 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417414385 OK ( 1.43 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790149480 OK ( 1.05 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520572 OK ( 10.08 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492833 OK ( 8.39 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075431738 OK ( 11.28 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177168 OK ( 9.78 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401343 OK ( 5.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-diag (25 of 273) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Pimd/regtest-1 (35 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484170 OK ( 0.35 sec) H2O-elpa-redistribute-forced.inp -16.973327966484160 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-elpa-2 (33 of 273) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Pimd/regtest-2 (36 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.45 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.50 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.20 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 3.24 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.64 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.17 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 1.24 sec) ch3br_nonbond.inp -11.78062802267187 OK ( 0.23 sec) ch3br_atprop_nonbond.inp -11.78101985876921 OK ( 14.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/xTB/regtest-debug (31 of 273) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mp2-grad (37 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SIRIUS/regtest-1 Au.inp -147.225566687649035 OK ( 22.95 sec) Fe.inp -253.637351930717216 OK ( 16.66 sec) Fe_dos.inp -253.637351930717216 OK ( 15.99 sec) He-full-potential.inp -2.834735467594099 OK ( 49.40 sec) SrVO.inp -156.376729558308966 OK ( 25.59 sec) LiF.inp -36.658529463725230 OK ( 4.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SIRIUS/regtest-1 (19 of 273) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-kp-2 (38 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716029 OK ( 7.33 sec) bn.inp -50.599959228811883 OK ( 7.19 sec) BNH2-sheet.inp -13.641848377424100 OK ( 7.68 sec) FH-chain.strong.inp -98.638850796748457 OK ( 1.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-almo-strong (32 of 273) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-pao-2 (39 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102559 OK ( 0.59 sec) He2H-cdft-state-1a.inp 1.594524947124 OK ( 1.26 sec) He2H-cdft-state-1b.inp 0.515235783266 OK ( 2.45 sec) He2H-cdft-state-2a.inp 1.994632273700 OK ( 2.29 sec) He2H-cdft-state-2b.inp 1.852668458855 OK ( 1.12 sec) He2H-mixed-cdft-1.inp -6.84813719574148 OK ( 1.24 sec) He2H-mixed-cdft-2.inp -7.90368523852040 OK ( 1.15 sec) He2H-mixed-cdft-3.inp -5.78009324694751 OK ( 0.94 sec) He2H-mixed-cdft-4.inp -6.73674733902836 OK ( 3.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-5 (34 of 273) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-tddfpt-2 (40 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 32.02 sec) ice.inp -46.31849039724637 OK ( 7.64 sec) ice2.inp -46.30633640910414 OK ( 17.33 sec) Ru_geo.inp -7.01246011343612 OK ( 11.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/xTB/regtest-5 (30 of 273) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-tddfpt-3 (41 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.84964 OK ( 4.07 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21160 OK ( 3.57 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.96469 OK ( 5.69 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.23197 OK ( 4.31 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87160 OK ( 7.06 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86884 OK ( 6.44 sec) no_pbe_uks_d_tddfpt.inp 0.28494 OK ( 5.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-tddfpt-2 (40 of 273) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-p-efield (42 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 7.00 sec) ch2o_t2.inp 0.241502E+00 OK ( 9.45 sec) ch2o_t3.inp 0.182932E+00 OK ( 5.28 sec) ch2o_t4.inp 0.241502E+00 OK ( 3.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-tddfpt-3 (41 of 273) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mp2-stress (43 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360948265 OK ( 20.29 sec) H2O_H2_pbe_mp2.inp -18.317851232514030 OK ( 20.64 sec) H2O_H2_pbe_rpa_restart.inp -18.361085676982533 OK ( 6.89 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805932737 OK ( 36.55 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711898 OK ( 7.54 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558169 OK ( 6.09 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244854 OK ( 12.39 sec) H2O_H2_pbe_grid.inp -18.324624974105152 OK ( 16.19 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387276 OK ( 5.82 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378194 OK ( 5.49 sec) H_H_given_embed.inp -0.490806789474796 OK ( 2.27 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164119 OK ( 28.30 sec) H2O_H2_pbe_FAB.inp -18.382658542702774 OK ( 22.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-embed (20 of 273) done in 203.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ri-rpa (44 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106031568 OK ( 8.36 sec) H2O_grad_gpw.inp -16.990049377861634 OK ( 9.38 sec) H2_H2_no_freeHFX.inp -2.307711033963834 OK ( 4.72 sec) O2_dyn.inp -31.519148246527742 OK ( 6.10 sec) O2_dyn_mme.inp 0.50585576 OK ( 10.59 sec) CH_dyn_screen.inp -5.700371305303873 OK ( 9.39 sec) MOM_MP2_geoopt.inp -13.969020172443363 OK ( 8.52 sec) H2O_MD_mme.inp -17.056807611801229 OK ( 10.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mp2-grad (37 of 273) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-kg (45 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25550168881E-01 OK ( 4.34 sec) H2O_stress_numdiag_mme.inp 7.69448734969E-02 OK ( 7.50 sec) H2_stress_num.inp -3.92969741649E+00 OK ( 12.71 sec) H2_stress_num_mme.inp -1.10026731245E+00 OK ( 7.91 sec) CH3_stress_an.inp 1.66383005775E+01 OK ( 9.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mp2-stress (43 of 273) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ec (46 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375809 OK ( 4.71 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243938 OK ( 3.99 sec) RI_RPA_CH3.inp -7.415612316029155 OK ( 6.06 sec) RI_RPA_H2O_SYRK.inp -17.145691221375820 OK ( 4.24 sec) RI_RPA_minimax_H_atom.inp -0.510122901484671 OK ( 1.88 sec) RI_RPA_H2O_minimax.inp -17.145691263471019 OK ( 4.59 sec) RI_RPA_H2O_PBE0.inp -17.122863632433333 OK ( 5.18 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055326 OK ( 7.24 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463747391 OK ( 2.03 sec) RI_RPA_H2O_svd.inp -17.145632690184620 OK ( 4.55 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844947 OK ( 3.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ri-rpa (44 of 273) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-4 (47 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-kg H2_MD.inp -3.154884778465213 OK ( 7.48 sec) H2_MD-2.inp -3.154887399142685 OK ( 5.74 sec) H2_MD-3.inp -2.128219416473069 OK ( 3.61 sec) H2-libxc.inp -3.045353063882914 OK ( 0.48 sec) H2-libxc-ot.inp -3.045353063674074 OK ( 1.46 sec) H2-libxc-diag.inp -3.045353063886821 OK ( 0.88 sec) geo-phase-1.inp -2.229629927059615 OK ( 8.52 sec) geo-phase-2.inp - OK ( 0.08 sec) H2_KG-1.inp -3.085715087444312 OK ( 0.46 sec) H2_KG-2.inp -3.226997972064759 OK ( 1.87 sec) H2_H2O-xcLC.inp -18.143825548681090 OK ( 0.94 sec) H2_H2O-xcLLP.inp -18.143534965542159 OK ( 0.94 sec) H2_H2O-xcPW86.inp -18.143043341041938 OK ( 1.00 sec) H2_H2O-xcPW91.inp -18.142668217740301 OK ( 0.93 sec) H2_H2O-xcT92.inp -18.143724635395202 OK ( 0.92 sec) H2_H2O_ks.inp -18.130229623675483 OK ( 1.79 sec) H2_H2O_lsks.inp -18.130225855669273 OK ( 1.69 sec) H2-none.inp -3.359680384571685 OK ( 1.33 sec) H2_H2O-vdW.inp -18.149003391709471 OK ( 1.04 sec) H2_H2O-lri.inp 0.00011458 OK ( 3.68 sec) H2_H2O-kglri.inp -18.315742977812945 OK ( 4.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-kg (45 of 273) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-8 (48 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 32.11 sec) Ar_2.inp -1055.79170847233240 OK ( 2.29 sec) Ar_3.inp -1055.30526447111311 OK ( 2.32 sec) Al_1_4.inp -8.27931596571900 OK ( 16.13 sec) H_sym.inp - OK ( 1.41 sec) cc1.inp -45.64761389790374 OK ( 15.49 sec) cc2.inp -46.03625569798425 OK ( 16.30 sec) C_bs.inp -11.26359819446581 OK ( 1.75 sec) C_band1.inp -45.08915810850816 OK ( 5.74 sec) C_band2.inp -45.08915810850817 OK ( 5.98 sec) C_band3.inp -45.08903830921287 OK ( 7.74 sec) ccn1.inp 12.8455 OK ( 4.54 sec) ccn2.inp 12.8456 OK ( 8.12 sec) ccn3.inp 3.7586 OK ( 2.77 sec) ccn4.inp 3.7586 OK ( 4.31 sec) cc2_lri.inp -55.63725191670511 OK ( 9.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-kp-2 (38 of 273) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-2-3 (49 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861483 OK ( 1.69 sec) H2O-field-gopt-lsd.inp -16.84348812829878 OK ( 2.94 sec) H2O-field.inp -15.90320150373310 OK ( 0.50 sec) H2O-field-lsd.inp -15.92914916395203 OK ( 0.90 sec) HF-field.inp -24.70767796237143 OK ( 4.50 sec) HF-field-gopt.inp -24.70292863028847 OK ( 11.73 sec) HF-field-debug.inp - OK ( 20.95 sec) HF-dfilter-debug.inp - OK ( 10.39 sec) HF-dfield-gopt.inp -24.70417205608769 OK ( 8.11 sec) HF-dfield.inp -24.70404339826444 OK ( 4.62 sec) HF-dfield-debug.inp - OK ( 16.16 sec) HF-loc-field.inp -24.70412191165771 OK ( 4.46 sec) HF-loc-field-gopt.inp -24.72100063320904 OK ( 12.71 sec) HF-loc-field-debug.inp - OK ( 10.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-p-efield (42 of 273) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sccs-3 (50 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153615 OK ( 0.94 sec) H2_H2O_ec.inp -18.464108628179222 OK ( 2.09 sec) H2_H2O_ecprim.inp -18.407102543305903 OK ( 1.61 sec) 2H2O_ecmao.inp -34.083890171069783 OK ( 5.73 sec) 2H2O_ecmao2.inp -34.502439004070112 OK ( 36.66 sec) H2O_ec.inp -17.262953794247288 OK ( 1.38 sec) HF_ec_dipole.inp -24.891706036834911 OK ( 3.10 sec) HF_ec_field.inp -24.890870603139028 OK ( 3.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ec (46 of 273) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-5 (51 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048855 OK ( 5.93 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110612 OK ( 7.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sccs-3 (50 of 273) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hfx (52 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328601 OK ( 0.99 sec) H2O_pao_exp.inp -17.202700832967725 OK ( 9.46 sec) H2O_pao_fock.inp -17.202700809208185 OK ( 21.92 sec) H2O_pao_rotinv.inp -17.202692126937663 OK ( 52.80 sec) H2O_pao_eq_prim.inp -17.202700829854230 OK ( 0.56 sec) H2O_pao_gth.inp -17.202684748187259 OK ( 21.85 sec) H2O_pao_exp_cluster.inp -17.202700830166609 OK ( 0.68 sec) H2O_pao_exp_cluster_sp.inp -17.202699732362014 OK ( 0.54 sec) H2O_pao_exp_sp.inp -17.202701387927771 OK ( 0.52 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 18.52 sec) H2O_pao_exp_hybrid.inp -17.202700830086545 OK ( 3.99 sec) H2O_pao_fock_hybrid.inp -17.202700806801076 OK ( 6.44 sec) H2O_pao_rotinv_hybrid.inp -17.202694072118657 OK ( 18.26 sec) H2O_pao_gth_hybrid.inp -17.202681595947020 OK ( 2.19 sec) H2O_ref2.inp -17.202822380855963 OK ( 0.95 sec) H2O_pao_rotinv_restart.inp -17.202811347227431 OK ( 0.92 sec) H2O_pao_check_grad.inp - OK ( 10.79 sec) H2O_pao_mixing.inp -17.204697953018186 OK ( 9.38 sec) H2O_pao_minimal.inp -17.140031230471109 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-pao-2 (39 of 273) done in 198.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hfx-2 (53 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379976 OK ( 1.15 sec) H2O-sl.inp -16.68704759379970 OK ( 1.57 sec) H2O-lsd-c.inp -16.68704759379976 OK ( 1.12 sec) H2O-lsd-sl.inp -16.68704759379970 OK ( 1.56 sec) H2O-lsd-c_ic.inp -16.68704759379976 OK ( 1.19 sec) H2O-lsd-sl_ic.inp -16.68704759379970 OK ( 1.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hfx-2 (53 of 273) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-7-1 (54 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 42.05 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 46.35 sec) w512_pint_nose.inp 9.5780711530209466 OK ( 1.69 sec) w512_pint_gle.inp -3.5646497002021733 OK ( 3.20 sec) w512_pint_pile.inp 3.1079980573540329 OK ( 3.71 sec) w512_pint_piglet.inp 218.99114652708656 OK ( 27.38 sec) w512_pint_qtb_fp0.inp 3.1097152626526356 OK ( 4.53 sec) w512_pint_qtb_fp1.inp 3.1102704018035006 OK ( 4.15 sec) w512_pint_qtb_fp1-1.restart 3.1548759203862389 OK ( 4.79 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.38 sec) he32_density.inp -2.1415575929544192E-005 OK ( 3.62 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 24.77 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 10.79 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 26.84 sec) water-in-helium-striding.inp 9.2149634888322923E-002 OK ( 22.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Pimd/regtest-2 (36 of 273) done in 256.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mom-2 (55 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 0.38 sec) si8_broy_stm.inp -30.92831595126387 OK ( 2.44 sec) si8_broy_wc.inp 1902.3465397991 OK ( 2.15 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 3.48 sec) si8_broy_wc_crazy_ene.inp 154.1072048799 OK ( 3.81 sec) si8_broy_dav_t300.inp -30.97124289406079 OK ( 2.90 sec) si8_broy_dav_t300_r.inp -31.06536104797075 OK ( 3.71 sec) si8_broy_dav_t5000_r.inp -31.15851464345547 OK ( 2.61 sec) si8_broy_dav_t300_lsd.inp -30.97300207097178 OK ( 4.05 sec) si8_broy_std_md.inp -31.06548770703451 OK ( 5.23 sec) si8_broy_dav_md.inp -31.07283550686564 OK ( 5.56 sec) si8_broy_davsparse_md.inp -31.06607603274031 OK ( 5.41 sec) si8_broy_ch.inp -30.95911274385507 OK ( 4.71 sec) mao_1.inp -34.30168601758665 OK ( 5.92 sec) mao_2.inp -34.30168601758659 OK ( 5.63 sec) mao_3.inp -34.30168601758680 OK ( 6.33 sec) mao_4.inp -16.76483187199723 OK ( 6.62 sec) mao_5.inp -17.15424637321074 OK ( 1.77 sec) local_energy.inp -34.30165995965514 OK ( 2.38 sec) local_stress.inp -31.06560242697202 OK ( 6.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-8 (48 of 273) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gw (56 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650710 OK ( 2.55 sec) si8_kerker.inp -31.15224294859110 OK ( 2.50 sec) si8_pulay.inp -31.16058546019462 OK ( 2.12 sec) si8_broy.inp -31.14863007620927 OK ( 2.46 sec) si8_pulay_md.inp -31.16148751713592 OK ( 8.38 sec) si8_pulay_skip.inp -31.16145405092684 OK ( 4.50 sec) si8_pulay_reduce.inp -31.16058546019433 OK ( 2.23 sec) si8_pulay_restore.inp -31.16058546019436 OK ( 2.35 sec) si8_pulay_inverse.inp -31.16058546019462 OK ( 2.10 sec) si8_pulay_inv_dbcsr.inp -31.16058546018991 OK ( 2.10 sec) si8_pulay_off.inp -33.01431207828359 OK ( 1.93 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986716 OK ( 2.49 sec) si8_pulay_mocubes.inp -31.16058546019439 OK ( 2.39 sec) si7c_kerker_test4.inp -32.89092890929133 OK ( 2.49 sec) si7c_kerker_test4_nopmix.inp -32.96309487122824 OK ( 2.51 sec) si7c_pulay_gapw.inp -32.83710556026521 OK ( 3.03 sec) si7c_broy_gapw.inp -32.76991775845818 OK ( 3.66 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208418 OK ( 4.93 sec) si7c_broy_gapw_a04_restart.inp -32.70494373738998 OK ( 0.92 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873954 OK ( 5.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-5 (51 of 273) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-rel (57 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.14 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.17 sec) h2o_pint_qs_nve.inp -17.137404051037063 OK ( 4.75 sec) h2o_pint_qs_nose.inp -17.129537082566664 OK ( 4.37 sec) h2o_pint_qs_nose_restart.inp -17.129536882732676 OK ( 4.60 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.14 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.11 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.14 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.14 sec) he32_only.inp -2.1415575929544192E-005 OK ( 45.08 sec) he32_only_restart.inp -1.4377236656991897E-005 OK ( 40.13 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 46.18 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 40.25 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 38.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Pimd/regtest-1 (35 of 273) done in 265.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-admm-qps (58 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 3.47 sec) hcn_ts_r.inp 0.0841824084 OK ( 3.61 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 2.88 sec) hcn_ts_fix_e.inp -0.0641024023 OK ( 6.61 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 7.12 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 6.48 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 6.11 sec) hcn_md.inp -16.50121471895440 OK ( 4.71 sec) hcn_meta_coord.inp -16.65113632013782 OK ( 5.25 sec) hcn_meta_chaincoord.inp -16.64019903493597 OK ( 5.07 sec) hcn_meta_chaincoord_kind.inp -16.64019903493600 OK ( 5.30 sec) H2O_meta_pop.inp -17.15519748370152 OK ( 5.33 sec) H2O_meta_langevin.inp -17.16840581666211 OK ( 5.79 sec) Au13ico_mtd.inp -433.32355790137353 OK ( 8.44 sec) Au12_rmsd_AB_mtd.inp -397.79481882168193 OK ( 5.68 sec) Au12_rmsd_A_mtd.inp -397.77606915973172 OK ( 6.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-2-3 (49 of 273) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sccs-1 (59 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886802 OK ( 0.78 sec) H2O-6.inp -17.14603641519600 OK ( 0.36 sec) H2-geo-1.inp -0.58531808518241 OK ( 0.64 sec) H2-geo-2.inp -1.12365243716355 OK ( 1.99 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.67 sec) H2-geo-4.inp -1.09108573600830 OK ( 4.95 sec) H2-geo-5.inp -1.15154865140325 OK ( 7.86 sec) Cu.inp -64.51883502594870 OK ( 0.62 sec) H2O-debug-1.inp -8.12084591824403 OK ( 1.75 sec) H2O-debug-2.inp -16.00183627257295 OK ( 1.07 sec) H2O-debug-3.inp -15.74262975093200 OK ( 0.77 sec) H2O-debug-4.inp -15.74262975093199 OK ( 0.91 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 3.46 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 6.53 sec) H2O-debug-7.inp -34.01122049555204 OK ( 5.84 sec) C2H4-meta.inp -14.34735860769571 OK ( 0.86 sec) test-pdb.inp -115.77996962551737 OK ( 1.63 sec) H2O+SC.inp - OK ( 1.30 sec) spin_restraint.inp -4.63868802467809 OK ( 2.06 sec) H2O-meta_g.inp -17.16168353866059 OK ( 2.84 sec) H2O-meta_hydro.inp -77.65379785769119 OK ( 2.89 sec) H2O-7.inp -17.14737299451042 OK ( 1.12 sec) H2O_wavelet_free.inp -16.59417144640766 OK ( 0.75 sec) H2O_wavelet_free2.inp -16.58217277110834 OK ( 0.66 sec) H2O_wavelet_XZ.inp -16.58705134722994 OK ( 0.53 sec) NO2-EFG-1.inp 0.2895206349757427E+00 OK ( 0.68 sec) H2O-8.inp -16.99998002341155 OK ( 0.67 sec) H2O-9.inp -17.16151288984411 OK ( 2.65 sec) H.inp -0.40345508311902 OK ( 0.58 sec) basis_none_1.inp -17.10569678759871 OK ( 8.35 sec) basis_none_2.inp -17.11076726695854 OK ( 6.61 sec) cell-1.inp -21.0495583581 OK ( 0.72 sec) cell-2.inp -21.0496558677 OK ( 0.65 sec) He3_multi_ddapc.inp -7.33496694438770 OK ( 1.07 sec) N.inp -9.66927782045864 OK ( 0.53 sec) N_notfixedMM.inp -9.66080047890017 OK ( 0.60 sec) h2o-otdiag.inp -17.09951347030955 OK ( 2.55 sec) h2o-diag.inp -16.10105776251674 OK ( 0.29 sec) h2o-diag-sub.inp -17.10796281427758 OK ( 0.58 sec) h2o-otdiag-lsd.inp -12.43939517338360 OK ( 2.76 sec) H2O-extpot.inp -17.140002715569459 OK ( 3.04 sec) H-extpot.inp 0.367583149161672 OK ( 1.22 sec) H2O-analytic_vee.inp -17.165089831920543 OK ( 4.43 sec) H2O-read_cube.inp -17.165069594404802 OK ( 1.89 sec) 2H2O_meta_welltemp.inp -34.16302155139661 OK ( 1.90 sec) ND3_meta_welltemp.inp -11.80921591725144 OK ( 1.23 sec) H2O-gapw.inp -17.13880431623734 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-4 (47 of 273) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-kp-1 (60 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568154572 OK ( 4.99 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939353581146 OK ( 4.73 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211842868141 OK ( 6.91 sec) h2o_pbe0_admm-none_t1.inp -16.96838171290687 OK ( 5.64 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134031959955 OK ( 6.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mom-2 (55 of 273) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-kp-3 (61 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408372 OK ( 7.32 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606789 OK ( 8.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sccs-1 (59 of 273) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-slab (62 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-kp-3 cc1.inp -45.38964266770463 OK ( 18.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-kp-3 (61 of 273) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/ATOM/regtest-pseudo (63 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812563990 OK ( 2.69 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855251 OK ( 3.39 sec) evGW_H2O_PBE.inp -17.052437673881464 OK ( 2.92 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855195086 OK ( 6.32 sec) evGW_OH_PBE.inp -16.414920515668886 OK ( 4.54 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185035792 OK ( 2.55 sec) G0W0_H2O_PBE_periodic.inp -17.144843116439667 OK ( 9.70 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 1.79 sec) evGW_OH_PBE_svd.inp -16.452864482272155 OK ( 4.44 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671209474 OK ( 2.63 sec) scGW0_H2O_PBE.inp -17.118441200805222 OK ( 2.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gw (56 of 273) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/DFTB/regtest-scc (64 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089184 OK ( 1.49 sec) H2O-hfx-2.inp -75.88215405089186 OK ( 1.49 sec) H2O-hfx-3.inp -75.90339016479490 OK ( 1.71 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.37 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 5.25 sec) H2O_pw.inp -3.7204188635 OK ( 2.25 sec) H2O_pw_a.inp -3.7270114713 OK ( 2.37 sec) H2O_pw_b.inp -1.9046706475 OK ( 1.86 sec) 4H2O-disk.inp -301.75610704463674 OK ( 3.33 sec) 4H2O-mix-disk-ram.inp -301.75610704463736 OK ( 3.47 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704463787 OK ( 6.71 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 11.86 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 7.93 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 8.77 sec) H2O-hfx-atprop.inp -16.95511512921457 OK ( 1.76 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 9.84 sec) H2O-hfx-ls-rtp.inp -16.83980778496803 OK ( 5.43 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496802 OK ( 5.17 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 8.32 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 10.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hfx (52 of 273) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/DFTB/regtest-scc-2 (65 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-rel h2o-1.inp -75.93975427734200 OK ( 3.01 sec) h2o-2.inp -75.93978939363173 OK ( 2.99 sec) h2o-3.inp -75.94409355566437 OK ( 10.94 sec) h2o-4.inp -75.95928404002686 OK ( 12.03 sec) h2o-5.inp -75.51398967147315 OK ( 10.96 sec) Hg_rel.inp -19596.66535614485838 OK ( 19.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-rel (57 of 273) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/DFTB/regtest-debug (66 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.41 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.41 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.49 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/DFTB/regtest-debug (66 of 273) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-3 (67 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.10 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.07 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.04 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 1.68 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 1.60 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 1.08 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 1.22 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 1.27 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.14 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.28 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.25 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.46 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.13 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.47 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.51 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.45 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.18 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.13 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 1.50 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 1.29 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 1.41 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 1.46 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 2.02 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.34 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.34 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.38 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.23 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.28 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.34 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 1.47 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 1.25 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 1.53 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 1.50 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 1.39 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 1.57 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 2.80 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 2.66 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 2.98 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 2.79 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 2.00 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 4.53 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 1.72 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 2.06 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.76 sec) UO2-4x4x4-core-shell-debug.inp 0.000002247806 OK ( 1.11 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 0.76 sec) UO2-4x4x4-autofit.inp -948.240950199929557 OK ( 1.08 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.18 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.29 sec) UO2-2x2x2-coord-0.inp -77.461096471996314 OK ( 0.16 sec) UO2-2x2x2-coord-1.inp -77.461096471996342 OK ( 0.21 sec) UO2-2x2x2-coord-2.inp -77.461096471996470 OK ( 0.23 sec) UO2-2x2x2-coord-3.inp -77.461096471996271 OK ( 0.20 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422860 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-7-1 (54 of 273) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ot (68 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 12.66 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 11.07 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 11.92 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 13.00 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 10.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-slab (62 of 273) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-1 (69 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083891065 OK ( 5.58 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083377859 OK ( 17.69 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.26 sec) H2O-ADMMS.inp -16.85334183947313 OK ( 3.17 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905325 OK ( 21.59 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257172 OK ( 29.84 sec) O2-triplett-ADMMS.inp -31.21968910702239 OK ( 5.17 sec) H2O-ADMMS-OPTX.inp -16.85655784132825 OK ( 2.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-admm-qps (58 of 273) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ps-implicit-2-1 (70 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-kp-1 c_1.inp -45.10384660417697 OK ( 5.76 sec) c_2.inp -45.68042106170504 OK ( 11.50 sec) c_3.inp -45.66762356227649 OK ( 6.94 sec) c_4.inp -45.66762356227647 OK ( 6.67 sec) c_5.inp -46.02680478899990 OK ( 4.04 sec) c_6.inp -45.65758013574234 OK ( 4.06 sec) c_gapw.inp -302.06260708591577 OK ( 6.70 sec) c_gapwxc.inp -45.66746891470723 OK ( 7.01 sec) cn_1.inp -49.27303752712940 OK ( 8.82 sec) c_dos.inp -45.65699752126595 OK ( 27.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-kp-1 (60 of 273) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-rtp-3 (71 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 1.00 sec) base2.inp -4.08611630192435 OK ( 5.72 sec) base3.inp -4.08519715577319 OK ( 10.67 sec) str1.inp -4.08612900850098 OK ( 4.41 sec) str2.inp -32.67544573650540 OK ( 25.56 sec) str3.inp -4.08521550626912 OK ( 25.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/DFTB/regtest-scc-2 (65 of 273) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dft-vdw-corr-3 (72 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672482 OK ( 18.13 sec) H2plus2_implicit_md.inp -0.480570779548553 OK ( 13.18 sec) Hplus_dbl_cstr_md.inp -0.240556884153796 OK ( 6.97 sec) H2O_dbl_cstr_otcg.inp -17.21985837788870 OK ( 7.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ps-implicit-2-1 (70 of 273) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-opt (73 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227495 OK ( 9.21 sec) C-HF-q4-semi.inp 7.4532330545 OK ( 8.92 sec) C-rsPBE-q4-semi.inp 7.3738760096 OK ( 7.11 sec) C-rsPBE-q4-num.inp 7.3738759440 OK ( 2.78 sec) C-rsPBE-q4-num-herm.inp 7.3738759918 OK ( 2.37 sec) H-B3LYP-q1.inp 2.5428633749 OK ( 9.09 sec) O-B97-q6.inp 30.4819188211 OK ( 9.24 sec) O-PBE0-q6.inp 2038.8601536351 OK ( 5.32 sec) O_KG.inp 0.9385716531E-01 OK ( 0.07 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.08 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.34 sec) C_nlcc_3.inp 21.5235579441 OK ( 5.72 sec) C_nlcc_4.inp 1463.2273467464 OK ( 18.89 sec) upf1.inp -5.352864657647 OK ( 0.39 sec) upf2.inp -5.363886120382 OK ( 0.41 sec) ecp1.inp -5.362932801635 OK ( 0.07 sec) ecp2.inp -5.362932801635 OK ( 0.07 sec) ecp3.inp -14.882766372377 OK ( 0.10 sec) C_basis1.inp -37.747721651890 OK ( 0.26 sec) C_basis2.inp -37.728835366125 OK ( 0.04 sec) C_basis3.inp -13.923782735900 OK ( 0.21 sec) C_grb.inp -5.360945665362 OK ( 0.52 sec) C_grb2.inp -5.360945665362 OK ( 0.40 sec) Li_NLCC.inp 0.5527955347 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/ATOM/regtest-pseudo (63 of 273) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hfx-block (74 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-3 H+.inp 0.01842623370790 OK ( 0.44 sec) H+.TI.inp 0.01842623370778 OK ( 0.39 sec) He2H-.inp -0.64219584509867 OK ( 0.36 sec) H+-bloechl.inp 0.01842328533393 OK ( 0.31 sec) He2H-bloechl-md.inp -0.53855807719492 OK ( 0.60 sec) He2H-bloechl.inp -0.33998448719796 OK ( 0.27 sec) H2O-bloechl.inp -17.15579833529080 OK ( 1.47 sec) H2O-bloechl-Spl.inp -17.15578542650803 OK ( 1.67 sec) H2O-bloechl-restraint.inp -17.14839328266945 OK ( 1.77 sec) CN.inp 0.751382 OK ( 0.37 sec) rsgrid-dist-1.inp -1.71460241033641 OK ( 1.49 sec) 2H2O_bsse.inp -0.000221 OK ( 1.07 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.89 sec) 3H2O_bsse.inp -1.271011 OK ( 2.54 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.87 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.21 sec) H2O-langevin-1.inp -17.14549194468278 OK ( 0.85 sec) H2O-langevin-2.inp -17.14566019286768 OK ( 0.62 sec) H2O-ref-1.inp -17.14023455320292 OK ( 0.91 sec) H2O-ref-2.inp -17.14023455845743 OK ( 0.63 sec) H2O-ata.inp -17.14619635628681 OK ( 0.75 sec) CN-lowdin.inp 1.000000 OK ( 0.40 sec) H-ROKS.inp -0.47437344093798 OK ( 0.56 sec) N-ROKS.inp -9.72861898224376 OK ( 0.69 sec) O2-ROKS.inp -31.86289250218327 OK ( 2.00 sec) H+solv1.inp -0.10460403923655 OK ( 1.33 sec) H2O-solv.inp -14.76967241543187 OK ( 1.51 sec) H2O-solv2.inp -14.76967241543186 OK ( 1.51 sec) H2O-xc_none.inp -13.34544293762797 OK ( 1.28 sec) dynamics.inp -15.53408184304663 OK ( 0.39 sec) CH3OH.inp - OK ( 0.45 sec) rsgrid-dist-2.inp -17.15330028606844 OK ( 1.39 sec) rsgrid-dist-3.inp -16.47649111001127 OK ( 2.11 sec) dynamics-2.inp -17.19699427513589 OK ( 1.26 sec) ghost_overlap.inp -17.10554013359478 OK ( 1.07 sec) ghost_overlap_vdw.inp -17.10561530430210 OK ( 0.97 sec) NO2-mulliken.inp 1.000000 OK ( 1.53 sec) NO2-lowdin.inp 1.000000 OK ( 1.32 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053484 OK ( 0.51 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242786 OK ( 3.13 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577838 OK ( 16.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-3 (67 of 273) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ls-rtp (75 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.38 sec) ch2o-2.inp -5.75087368892706 OK ( 0.12 sec) ch2o-3.inp -5.75463060809440 OK ( 0.47 sec) H+.inp 0.23499952945092 OK ( 0.47 sec) ch2o-4.inp -5.75087369849488 OK ( 0.38 sec) ch2o-5.inp -5.75463063389102 OK ( 1.24 sec) ch2o.inp -5.75087391751537 OK ( 0.14 sec) ch2o-r.inp -5.75087391754637 OK ( 0.08 sec) ch2o-p.inp -5.75087391754637 OK ( 0.14 sec) co.inp -5.04980895105760 OK ( 0.07 sec) h2o-1.inp -130.55701160134805 OK ( 2.24 sec) h2o-2.inp -130.54671457542997 OK ( 1.84 sec) h2o-3.inp -130.53135445145833 OK ( 1.54 sec) h2o-4.inp -130.55701202522695 OK ( 2.14 sec) h2o.inp -130.41378131485655 OK ( 1.09 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 2.16 sec) ch2o-ot1.inp -5.75817760657270 OK ( 0.24 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.20 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.18 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.21 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.15 sec) h2o-5.inp -130.55701160134805 OK ( 2.41 sec) test-lsd.inp -5.75878702495210 OK ( 1.03 sec) fa_atprop.inp -5.75463073188988 OK ( 0.33 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.15 sec) h2o_atprop.inp -130.55609411129305 OK ( 6.43 sec) h2o_md.inp -130.43511524968503 OK ( 4.31 sec) h2o_emd.inp -4.06522754234820 OK ( 2.94 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.29 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.90 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 2.26 sec) h2o_hb_corr_2.inp -12.22963138587383 OK ( 2.30 sec) h2o_disp1.inp -130.41378131485655 OK ( 1.20 sec) h2o_disp2.inp -130.75835613183929 OK ( 1.25 sec) h2o_disp3.inp -130.76542984866686 OK ( 5.14 sec) h2o-6.inp -131.25337252595799 OK ( 4.25 sec) h2o-7.inp -131.26536755467669 OK ( 5.96 sec) h2o-atprop1.inp -130.77763634728427 OK ( 6.37 sec) h2o-atprop2.inp -131.68099550861834 OK ( 6.36 sec) h2o-atprop3.inp -131.33465894123020 OK ( 4.39 sec) c_kp1.inp -13.76936383448731 OK ( 7.83 sec) c_kp2.inp -13.76786043591555 OK ( 6.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/DFTB/regtest-scc (64 of 273) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/SE/regtest-force-mixing (76 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ot C2H4-init.inp -12.67942273926147 OK ( 0.29 sec) C2H4.inp -13.40449179131766 OK ( 1.49 sec) He2_ddapc_constraint.inp -5.12409717641076 OK ( 2.19 sec) He2_ddapc_constraint-2.inp -45.93919505003421 OK ( 2.31 sec) He2_ddapc_constraint-3.inp -6.83736408140361 OK ( 2.77 sec) He2_none.inp -5.14307655580263 OK ( 1.20 sec) He2_none_full_all.inp -5.14633419449025 OK ( 2.88 sec) He2_none_full_single.inp -5.14635296460522 OK ( 2.48 sec) He2_none_full_inverse.inp -5.14635321492989 OK ( 2.37 sec) He2_lumos.inp - OK ( 8.30 sec) H2O-geo-ot-evals.inp -16.79779859561357 OK ( 0.78 sec) H2O-geo-ot-mols.inp -33.56384349082425 OK ( 1.37 sec) H2O-geo-ot-pdos.inp -17.11010057083329 OK ( 2.71 sec) H2O-geo-pdos.inp -17.11090886162143 OK ( 2.15 sec) H2O-geo-pdos_comp.inp -17.11090886166314 OK ( 4.21 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083350 OK ( 4.65 sec) H2O-geo-pdos_comp_list.inp -17.11090886166296 OK ( 4.01 sec) H2O-geo-ot-lumo-all.inp -17.08951226957502 OK ( 3.16 sec) sic_ddapc_rt.inp -13.49756236388585 OK ( 0.80 sec) He2_ddapc_constraint-4.inp -5.11306984458363 OK ( 1.98 sec) H2-BECKE-MD.inp -1.22343353229859 OK ( 8.72 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115975 OK ( 5.10 sec) sic_energy.inp -16.68885651353139 OK ( 0.46 sec) C2H4-elf.inp -13.40989428421631 OK ( 0.91 sec) He_a_xyz.inp -2.79892971636483 OK ( 0.21 sec) He_a_xz.inp -2.79892418663802 OK ( 0.21 sec) He_a_yz.inp -2.79892418663802 OK ( 0.18 sec) He_a_xy.inp -2.79892418663802 OK ( 0.20 sec) He_a_x.inp -2.79892988624923 OK ( 0.21 sec) He_a_y.inp -2.79892988624923 OK ( 0.23 sec) He_a_z.inp -2.79892988624923 OK ( 0.17 sec) H2O-geo-dos-1.inp -17.11090886164488 OK ( 2.12 sec) H2O-geo-dos-2.inp -17.11090886164519 OK ( 2.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ot (68 of 273) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-xc (77 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395036 OK ( 0.51 sec) NO2_lsd.inp -41.80953286582680 OK ( 1.35 sec) Ar-2.inp -21.04944231395037 OK ( 0.55 sec) Ar-3.inp -21.04610871679217 OK ( 0.38 sec) H2O_tddfpt.inp - OK ( 3.35 sec) H2O-tddfpt-saop.inp -17.25120086999109 OK ( 7.16 sec) Ar-4.inp -21.02354170107169 OK ( 0.78 sec) Ar-5.inp -20.99356122927982 OK ( 0.43 sec) pyridine.inp -57.88808976772960 OK ( 1.13 sec) Ar-12.inp -20.98454527375588 OK ( 0.22 sec) Ar-6.inp -63.10192148105104 OK ( 0.32 sec) Ar-7.inp -63.10192148105121 OK ( 0.31 sec) Ar-8.inp -63.10192148105122 OK ( 0.34 sec) Ar-9.inp -63.29915444324043 OK ( 0.48 sec) Ar-10.inp -63.29916456439258 OK ( 0.45 sec) Ar-11.inp -63.29916456439260 OK ( 0.46 sec) Ar-13.inp -21.19887770475324 OK ( 1.00 sec) K2.inp -0.37652979317666 OK ( 0.82 sec) H2.inp -1.06345574964566 OK ( 0.27 sec) H2O-geoopt.inp -17.15265559026891 OK ( 1.23 sec) H2O-fixed.inp -17.15247383327695 OK ( 1.17 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.42 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.41 sec) H2-inpp.inp - OK ( 0.29 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.35 sec) core_pp_1.inp -17.06757316686468 OK ( 0.25 sec) core_pp_2.inp -16.52445511182570 OK ( 0.31 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.08 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.35 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.26 sec) H2O-none.inp -17.64549062000244 OK ( 0.22 sec) H2O-noheader.inp -17.64549062000244 OK ( 0.23 sec) h4.t1.inp -2.09271001057910 OK ( 0.24 sec) h4.t2.inp -1.16908577343932 OK ( 0.28 sec) h4.t3.inp -2.02728809228925 OK ( 0.25 sec) h4.t4.inp 2.20545334174380 OK ( 0.27 sec) h4.t5.inp -2.09271001057910 OK ( 0.26 sec) h2.t1.inp -1.13667556232085 OK ( 2.67 sec) h2.t2.inp -1.13667556232085 OK ( 2.75 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 10.77 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.43 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.46 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.43 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.50 sec) Ne_debug.inp -34.33457110264361 OK ( 2.22 sec) ghost_md.inp 0.00000000000000 OK ( 1.37 sec) hf.inp -19.51410572412987 OK ( 0.22 sec) He_PBE.inp -1.14398524502662 OK ( 0.54 sec) h2q.inp -0.76162210587787 OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-1 (69 of 273) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hfx-wfn-fitting (78 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718475 OK ( 4.24 sec) wfn_mix_1.inp -16.04727679179583 OK ( 2.17 sec) wfn_mix_2.inp -17.19408422718477 OK ( 7.69 sec) wfn_mix_loc-0.inp -17.18852591875700 OK ( 6.63 sec) wfn_mix_loc-1.inp -16.86459883778815 OK ( 2.23 sec) wfn_mix_loc_mark-0.inp -17.18852591875700 OK ( 6.72 sec) wfn_mix_loc_mark-1.inp -16.75084004876627 OK ( 1.27 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.37 sec) H2O-delta-01.inp -16.81088193411482 OK ( 8.78 sec) H2O-delta-02.inp -17.17819891050897 OK ( 4.28 sec) H2O-delta-03.inp -16.81088185881683 OK ( 8.65 sec) H2O-delta-04.inp -17.17819854564582 OK ( 3.79 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 4.66 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 2.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-rtp-3 (71 of 273) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-tddfpt (79 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903393 OK ( 3.22 sec) argon06.inp -85.18920856558468 OK ( 2.12 sec) argon07.inp -85.02497817794082 OK ( 4.15 sec) argon08.inp -85.02306261372472 OK ( 4.76 sec) argon09.inp -85.02787775598837 OK ( 2.47 sec) argon10.inp -85.02786470427141 OK ( 2.41 sec) argon11.inp -84.67837136855142 OK ( 4.36 sec) argon12.inp -84.67843111945373 OK ( 5.42 sec) argon13.inp -84.81673425599621 OK ( 3.09 sec) argon14.inp -84.69943317947234 OK ( 1.58 sec) argon-beef.inp -42.46387625350557 OK ( 5.62 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.31 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.29 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 3.49 sec) dftd3bj_t4.inp -84.2983390350 OK ( 2.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dft-vdw-corr-3 (72 of 273) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-tddfpt-stda (80 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418979 OK ( 8.01 sec) H2-block-02.inp -5.92585104418979 OK ( 7.52 sec) H2-block-03.inp -5.92585104418980 OK ( 7.71 sec) H2-block-04.inp -5.92585104418979 OK ( 7.67 sec) H2-block-05.inp -6.05772455352326 OK ( 1.72 sec) H2-block-06.inp -5.79943194410651 OK ( 12.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hfx-block (74 of 273) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-libxc (81 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.86 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.74 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 3.40 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 3.23 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 0.84 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 0.92 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 3.85 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 0.79 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 0.91 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 2.31 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 3.67 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-tddfpt (79 of 273) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ps-implicit-2-2 (82 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/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 ( 0.02 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195051 OK ( 6.79 sec) 3H2_PBE.inp -0.79527067237614 OK ( 10.46 sec) 1H2_PBEsol.inp -1.14060061541948 OK ( 6.54 sec) 3H2_PBEsol.inp -0.77570074529871 OK ( 11.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-xc (77 of 273) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-1 (83 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543724 OK ( 0.41 sec) geo_opt_cg_2pnt.inp -35.282422123859682 OK ( 0.39 sec) geo_opt_cg_fit.inp -35.282422125840128 OK ( 0.68 sec) geo_opt_cg_gold.inp -35.282422125930722 OK ( 0.75 sec) geo_opt_lbfgs.inp -35.282422125160927 OK ( 0.24 sec) cell_opt_direct_bfgs.inp -35.644084205321647 OK ( 0.73 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340704 OK ( 0.78 sec) cell_opt_direct_cg_gold.inp -35.644084195146711 OK ( 2.21 sec) cell_opt_direct_lbfgs.inp -35.644084204130806 OK ( 0.35 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653592 OK ( 2.99 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151677575 OK ( 1.31 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938405 OK ( 3.03 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084189246804 OK ( 1.84 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084184620951 OK ( 0.94 sec) cs_geo_opt_bfgs.inp -34.165775691654957 OK ( 0.64 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241887 OK ( 0.42 sec) cs_geo_opt_cg_fit.inp -34.165775838192204 OK ( 0.86 sec) cs_geo_opt_cg_gold.inp -34.165775835825684 OK ( 0.97 sec) cs_geo_opt_lbfgs.inp -34.165775670048305 OK ( 0.15 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233505 OK ( 0.78 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049048 OK ( 0.59 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578683 OK ( 1.71 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212135 OK ( 0.25 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767862 OK ( 1.75 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395422374124 OK ( 0.76 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859432790 OK ( 1.62 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395861615173 OK ( 1.17 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395825115267 OK ( 0.86 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266412 OK ( 0.48 sec) cell_sym_cubic.inp -129.122479134089332 OK ( 1.61 sec) cell_sym_hexagonal.inp -129.052065326702575 OK ( 2.02 sec) cell_sym_monoclinic.inp -129.286370372653209 OK ( 1.96 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702844073 OK ( 1.80 sec) cell_sym_none.inp -129.286370337156427 OK ( 1.96 sec) cell_sym_orthorhombic.inp -129.286369453678134 OK ( 1.95 sec) cell_sym_rhombohedral.inp -129.034371050830032 OK ( 1.48 sec) cell_sym_tetragonal_ab.inp -129.236924330569707 OK ( 1.80 sec) cell_sym_tetragonal_ac.inp -129.221951271803107 OK ( 1.72 sec) cell_sym_tetragonal_bc.inp -129.123186086822329 OK ( 1.32 sec) cell_sym_tetragonal.inp -129.236924330279436 OK ( 1.55 sec) cell_sym_triclinic.inp -129.286370304115962 OK ( 1.88 sec) cell_opt_constraint_none.inp -1210.562919202077865 OK ( 1.36 sec) cell_opt_constraint_xy.inp -1210.460826328417397 OK ( 0.98 sec) cell_opt_constraint_z.inp -1210.524637046999715 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-opt (73 of 273) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-6-2 (84 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055974 OK ( 3.63 sec) H2O-ls-emd-ewindow.inp 0.05293807927567 OK ( 2.69 sec) H2O-ls-emd-ngs.inp -17.02550719537808 OK ( 1.28 sec) H2O-ls-rtp-bch.inp -17.08907706662018 OK ( 1.45 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 2.23 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 0.67 sec) H2O-ls-emd-scf-restart.inp -17.08906866055974 OK ( 0.86 sec) H2O-ls-emd-mcweeny.inp -17.08906866055986 OK ( 2.99 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336628 OK ( 1.09 sec) emd-KG.inp -18.11820168769541 OK ( 1.80 sec) H2plus-ls-rtp.inp -0.52809706445685 OK ( 1.78 sec) H2plus-ls-rtp2.inp -0.53624161700166 OK ( 1.61 sec) H2O-ls-emd-mixing.inp -17.08894042536436 OK ( 6.05 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816874 OK ( 30.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ls-rtp (75 of 273) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-12 (85 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071336 OK ( 6.19 sec) CH3-PBE0.inp -7.36936246287986 OK ( 4.74 sec) CH3-PBE0_TC.inp -7.35880126707161 OK ( 11.88 sec) CH4-HSE06.inp -8.07752172778810 OK ( 4.32 sec) CH4-HSE06_2.inp -8.07752172778810 OK ( 4.41 sec) CH4-HSE06_TC_2.inp -8.07752172778810 OK ( 7.12 sec) CH4-rsLDA.inp -8.07876568953367 OK ( 5.29 sec) CH4-PBE0.inp -8.07859057522779 OK ( 4.04 sec) CH4-PBE0_TC.inp -8.06493647354328 OK ( 8.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hfx-wfn-fitting (78 of 273) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-lvlshift (86 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 3.21 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 7.78 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 2.10 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.23 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.29 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 1.52 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 3.51 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 1.67 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 2.92 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 2.62 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.72 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 2.75 sec) water_xTB.inp 0.185374E+00 OK ( 5.98 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 6.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-tddfpt-stda (80 of 273) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-plus_u (87 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 68.37 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 13.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/SE/regtest-force-mixing (76 of 273) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ps-implicit-1-3 (88 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581155 OK ( 2.87 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470410 OK ( 3.79 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455465 OK ( 3.50 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474723 OK ( 7.18 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581151 OK ( 2.31 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446074743 OK ( 6.51 sec) H2O-hybrid-cam-lda0.inp -76.47215215214958 OK ( 2.19 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455855 OK ( 6.66 sec) H2O-tpssx_libxc.inp -33.88300963208439 OK ( 1.50 sec) diamond_br89_libxc_uks.inp -11.06630465114334 OK ( 10.81 sec) diamond_br89_libxc.inp -11.06581270880643 OK ( 7.11 sec) H2O-tpss_lsd.inp -34.34060245665842 OK ( 4.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-libxc (81 of 273) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-admm-4 (89 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626887046 OK ( 14.87 sec) H2O_mixed_periodic_planar.inp -17.23057683721702 OK ( 16.04 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192009 OK ( 9.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ps-implicit-2-2 (82 of 273) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/ATOM/regtest-1 (90 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249669 OK ( 8.66 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 8.72 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272431 OK ( 8.32 sec) si8_noort_broy_wc_direct_ene.inp 555.1771780879 OK ( 8.67 sec) si8_lsd_broy_stm.inp -30.92831595126387 OK ( 3.40 sec) si8_lsd_broy_wc_ene.inp 1440.4655684696 OK ( 3.01 sec) si8_lsd_broy_wc.inp 2032.3788458583 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-6-2 (84 of 273) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gw-ic-model (91 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 2.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gw-ic-model (91 of 273) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-almo-md (92 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223785 OK ( 4.53 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 4.70 sec) c2h2-gpw-off.inp -12.47387109223784 OK ( 4.88 sec) c2h2-gpw-off.inp 0.261219 OK ( 5.13 sec) c2h2-gpw-reduce.inp -12.47387109223785 OK ( 4.81 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 4.99 sec) c2h2-gpw-restore.inp -12.47387109223784 OK ( 4.95 sec) c2h2-gpw-restore.inp 0.261219 OK ( 4.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-lvlshift (86 of 273) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-pao-1 (93 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205314649 OK ( 0.31 sec) H2O-qmmm-gauss-1.inp -16.70851092184274 OK ( 4.52 sec) H2O-qmmm-gauss-2.inp -16.86188849951837 OK ( 0.71 sec) H2O-qmmm-gauss-3.inp -16.83342020737270 OK ( 0.81 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.47 sec) H2O-qmmm-gauss-5.inp -16.86188849952106 OK ( 0.65 sec) H2O-qmmm-gauss-6.inp -16.78375982393609 OK ( 0.66 sec) H2O-qmmm-gauss-7.inp -16.89896479548629 OK ( 0.59 sec) H2O-qmmm-gauss-8.inp -16.87501328403020 OK ( 0.68 sec) H2O-qmmm-gauss-9.inp -16.69361998788434 OK ( 0.60 sec) H2O-qmmm-gauss-10.inp -16.76034008277715 OK ( 0.49 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.85 sec) H2O-qmmm-gauss-12.inp -16.85836829399485 OK ( 0.69 sec) H2O-qmmm-gauss-13.inp -16.67363982385215 OK ( 1.27 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.07 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.03 sec) H2O-qmmm-gauss-15.inp -17.1591059586 OK ( 0.69 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.54 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.60 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.28 sec) H2O-qmmm-gauss-19.inp -17.4328106396 OK ( 2.33 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136430 OK ( 11.39 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620357933 OK ( 16.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-1 (83 of 273) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ri-mp2 (94 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012312 OK ( 9.06 sec) Ar_mixed_planar.inp -21.07446762463885 OK ( 7.56 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739778 OK ( 1.34 sec) Ar_spatial_dep_dielec.inp -33.08869360711060 OK ( 5.74 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132456 OK ( 16.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ps-implicit-1-3 (88 of 273) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-almo-2 (95 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525971 OK ( 3.12 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448826017 OK ( 2.33 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205542260 OK ( 2.57 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448826017 OK ( 2.28 sec) MD-1.inp -8.09070010110683 OK ( 9.04 sec) MD-2_OT.inp -8.08815690728346 OK ( 9.73 sec) MD-2_no_OT.inp -8.08817594713202 OK ( 9.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-admm-4 (89 of 273) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nonortho (96 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 1.55 sec) H2O-rks-otcg.inp 0.00810424620448 OK ( 2.00 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 1.80 sec) H2O-uks-otcg.inp 0.00708256744655 OK ( 3.40 sec) H2O-rks-diag-mulliken.inp 0.04016461164771 OK ( 1.68 sec) H2O-rks-otcg-mulliken.inp 0.04016161480033 OK ( 2.38 sec) H2O-uks-diag-mulliken.inp 0.04340477282840 OK ( 1.68 sec) H2O-uks-otcg-mulliken.inp 0.04340807277339 OK ( 2.84 sec) H2O-rks-diag-lowdin.inp 0.03063888608613 OK ( 0.78 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.35 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 1.08 sec) H2O-uks-otcg-lowdin.inp 0.03279099851057 OK ( 1.41 sec) H2O-rks-u_ramping.inp 0.04016157902872 OK ( 4.56 sec) H2O-uks-u_ramping.inp 0.04016672561561 OK ( 7.52 sec) H2O-rks-u_ramping_reset.inp 0.04016030374926 OK ( 6.34 sec) H2O-uks-u_ramping_reset.inp 0.04016518519516 OK ( 9.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-plus_u (87 of 273) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gapw-4 (97 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207361278 OK ( 8.19 sec) almo-md-full-x-then-scf.inp -136.986095054990727 OK ( 12.63 sec) almo-md-no-aspc.inp -136.473484272127678 OK ( 4.32 sec) xalmo-scf-md.inp -136.705599283542796 OK ( 7.66 sec) almo-md.inp -136.622582484210994 OK ( 4.84 sec) almo-md-wannier.inp -136.473478973445765 OK ( 3.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-almo-md (92 of 273) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/SE/regtest (98 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 0.61 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 0.58 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.14 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.10 sec) water_massive.inp -0.643671130284E+01 OK ( 0.59 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 0.69 sec) acn-3.inp - OK ( 1.03 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.20 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.15 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.20 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.17 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.74 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.38 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.36 sec) test_pair.inp -0.138093943980071 OK ( 0.08 sec) test_ub1.inp 3.217393655177664 OK ( 0.02 sec) test_ub2.inp 2.580760859555949 OK ( 0.02 sec) mfi.inp 0.433855168086E+00 OK ( 0.99 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 0.69 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 0.78 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 0.63 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.19 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.14 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.40 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.41 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 0.58 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 0.65 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.73 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 0.74 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 0.82 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.84 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 0.72 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 0.66 sec) interface.inp -0.582242994901E+00 OK ( 0.09 sec) interface-2.inp - OK ( 0.07 sec) mfi_geo.inp 0.1229559807 OK ( 0.72 sec) mfi_geo2.inp 0.0119785072 OK ( 1.05 sec) mfi_geo3.inp 0.0000039863 OK ( 1.82 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.63 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.75 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.69 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.77 sec) argon_opt_cell.inp -0.1961397770 OK ( 15.48 sec) argon_opt_cell_ks.inp -0.1951755642 OK ( 12.71 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.80 sec) Si_tersoff.inp -4.9278652447 OK ( 2.42 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.45 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.45 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.11 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.12 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-2021-03-06_19-58-40/tests/Fist/regtest-12 (85 of 273) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-7-2 (99 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877219 OK ( 5.57 sec) RI_MP2_H2O_MME.inp -17.054236987687052 OK ( 2.23 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399839491 OK ( 4.61 sec) RI_MP2_CH3.inp -7.284101370683210 OK ( 3.69 sec) opt_basis_O_ext_init.inp -0.09704622650220 OK ( 5.59 sec) opt_basis_O_auto_gen.inp -0.09700204804411 OK ( 6.49 sec) opt_basis_O_num_func.inp -0.09706581890444 OK ( 5.15 sec) RI_MP2_CH3_auto.inp -7.283986189880475 OK ( 3.60 sec) RI_MP2_H2O_svd.inp -17.049450979836433 OK ( 2.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ri-mp2 (94 of 273) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nmr-uks-1 (100 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nonortho graphite.inp -0.195249325159E+02 OK ( 0.93 sec) graphite2.inp -0.197272966923E+02 OK ( 1.14 sec) graphite3.inp -0.195249325153E+02 OK ( 0.82 sec) graphite-stm.inp - OK ( 8.69 sec) graphite-lumo.inp -15.517030 OK ( 2.19 sec) graph_b111.inp 2.15956187930E+01 OK ( 9.18 sec) graph_b111_gapw.inp 1.70660769659E+01 OK ( 12.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nonortho (96 of 273) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hfx-periodic (101 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916493 OK ( 0.73 sec) H2_pao_exp.inp -1.160920889695268 OK ( 12.85 sec) H2_pao_fock.inp -1.160920879103045 OK ( 11.46 sec) H2_pao_rotinv.inp -1.160920882476074 OK ( 2.78 sec) H2_pao_gth.inp -1.160920853933061 OK ( 7.05 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 3.87 sec) H2_pao_exp_checkgrad.inp - OK ( 1.72 sec) H2_pao_fock_checkgrad.inp - OK ( 3.34 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.99 sec) H2_pao_gth_checkgrad.inp - OK ( 6.63 sec) H2_pao_fock_checkforces.inp - OK ( 2.30 sec) H2_pao_rotinv_checkforces.inp - OK ( 2.36 sec) H2O_hybrid_ML.inp -17.187378917528605 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-pao-1 (93 of 273) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hybrid-4 (102 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649560448 OK ( 2.82 sec) almo-no-deloc.inp -137.557304847837145 OK ( 2.44 sec) s-almo-no-deloc.inp -376.100830281440665 OK ( 4.13 sec) s-almo-no-deloc-odd-ne.inp -115.255611360340296 OK ( 4.44 sec) FH-chain.inp -98.108319996507802 OK ( 2.73 sec) ion-pair.inp -115.006279639493499 OK ( 21.69 sec) LiF.inp -127.539319485671953 OK ( 8.21 sec) zero-electron-frag.inp -98.728605260075312 OK ( 4.44 sec) matrix-iterate.inp -127.379124535160543 OK ( 9.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-almo-2 (95 of 273) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gapw (103 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/ATOM/regtest-1 Ac.inp -24338.791030113989 OK ( 0.08 sec) Ag.inp -5315.691187428829 OK ( 0.45 sec) Al.inp -242.815232497785 OK ( 0.26 sec) Am.inp -30427.792798441726 OK ( 0.39 sec) Ar.inp -526.694446799816 OK ( 0.24 sec) As.inp -2260.822276847675 OK ( 0.38 sec) At.inp -21838.167125322652 OK ( 0.07 sec) Au.inp -19017.203789898151 OK ( 0.11 sec) Ba.inp -8135.267022793038 OK ( 0.11 sec) Be.inp -12.028666750855 OK ( 0.04 sec) Bi.inp -21538.492056252428 OK ( 0.55 sec) B.inp -24.642996122822 OK ( 0.29 sec) Bk.inp -29092.102935137125 OK ( 0.24 sec) Br.inp -2573.230344502084 OK ( 0.09 sec) Ca.inp -36.624348718726 OK ( 0.09 sec) Cd.inp -4755.162250522540 OK ( 0.03 sec) Ce.inp -7580.953295739566 OK ( 0.17 sec) Cf.inp -32945.088998310624 OK ( 0.12 sec) C.inp -37.800453482378 OK ( 0.24 sec) Cl.inp -12.014421996940 OK ( 0.08 sec) Cm.inp -32145.587504855175 OK ( 0.11 sec) Co.inp -1380.064008932945 OK ( 0.22 sec) Cr.inp -1048.280115347610 OK ( 0.22 sec) Cs.inp -7783.852858866965 OK ( 0.37 sec) Cu.inp -1660.947580362261 OK ( 0.44 sec) Dy.inp -12424.359254432280 OK ( 0.32 sec) Er.inp -13365.376348109563 OK ( 0.26 sec) Es.inp -28975.418149043067 OK ( 0.03 sec) Eu.inp -11038.900942216147 OK ( 0.24 sec) Fe.inp -1269.185907354047 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344728 OK ( 0.22 sec) Fr.inp -24256.533496930082 OK ( 0.24 sec) Ga.inp -141.305136524845 OK ( 0.10 sec) Gd.inp -10382.687670791556 OK ( 0.21 sec) Ge.inp -2076.605271023540 OK ( 0.53 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084753 OK ( 0.13 sec) Hg.inp -18489.969415112198 OK ( 0.51 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656406 OK ( 0.28 sec) I.inp -6277.337937891352 OK ( 0.03 sec) In.inp -5742.002592064525 OK ( 0.36 sec) Ir.inp -16809.392853649348 OK ( 0.41 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503373 OK ( 0.08 sec) La.inp -8907.178393448130 OK ( 0.09 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558688 OK ( 0.16 sec) Lu.inp -13847.754838320014 OK ( 0.11 sec) Md.inp -32034.920390459061 OK ( 0.16 sec) Mg.inp -199.838235999810 OK ( 0.04 sec) Mn.inp -1148.426745992359 OK ( 0.19 sec) Mo.inp -7.280764062212 OK ( 0.09 sec) Na.inp -162.164361900050 OK ( 0.51 sec) Nb.inp -3788.706944734585 OK ( 0.17 sec) Nd.inp -9285.360557295486 OK ( 0.57 sec) Ne.inp -128.741292431383 OK ( 0.44 sec) Ni.inp -1507.584369129007 OK ( 0.42 sec) N.inp -54.324392743876 OK ( 0.09 sec) No.inp -32781.062987846883 OK ( 0.10 sec) Np.inp -26324.227023421812 OK ( 0.10 sec) O.inp -74.916452218172 OK ( 0.08 sec) Os.inp -16293.593739778888 OK ( 0.20 sec) Pa.inp -25009.637645804287 OK ( 0.21 sec) Pb.inp -19523.620036653585 OK ( 0.37 sec) Pd.inp -4937.941493761918 OK ( 0.38 sec) P.inp -341.025422074612 OK ( 0.63 sec) Pm.inp -9651.249736044902 OK ( 0.25 sec) Po.inp -20670.502303047506 OK ( 0.22 sec) Pr.inp -8895.969300207924 OK ( 0.14 sec) Pt.inp -16995.855824396458 OK ( 0.10 sec) Pu.inp -27028.459891878814 OK ( 0.42 sec) Ra.inp -14723.104398983769 OK ( 0.08 sec) Rb.inp -2936.319637163684 OK ( 0.30 sec) Re.inp -15779.783125021464 OK ( 0.09 sec) Rh.inp -4682.991529519681 OK ( 0.07 sec) Rn.inp -21819.776384259461 OK ( 0.49 sec) Ru.inp -4438.882360361491 OK ( 0.22 sec) Sb.inp -6310.230407621426 OK ( 0.20 sec) Sc.inp -758.665287388328 OK ( 0.16 sec) Se.inp -2401.120959563849 OK ( 0.30 sec) Si.inp -289.360567005379 OK ( 0.21 sec) S.inp -398.093297681921 OK ( 0.24 sec) Sm.inp -10038.122558654830 OK ( 0.38 sec) Sn.inp -6019.814831869673 OK ( 0.18 sec) Sr.inp -3129.388218546483 OK ( 0.17 sec) Ta.inp -14795.474901677373 OK ( 0.23 sec) Tb.inp -11229.649115708389 OK ( 0.15 sec) Tc.inp -4206.714144398868 OK ( 0.10 sec) Te.inp -6614.277191170444 OK ( 0.33 sec) Th.inp -24362.665311389985 OK ( 0.31 sec) Ti.inp -849.069869775764 OK ( 0.26 sec) Tl.inp -18964.980392422654 OK ( 0.11 sec) Tm.inp -12943.673231341236 OK ( 0.41 sec) U.inp -25598.130377186208 OK ( 0.59 sec) V.inp -941.660675122608 OK ( 0.06 sec) W.inp -15283.018032218459 OK ( 0.23 sec) Xe.inp -5307.534782330837 OK ( 0.17 sec) Yb.inp -13395.794054369175 OK ( 0.13 sec) Y.inp -3333.557345854176 OK ( 0.11 sec) Zn.inp -1699.535304184784 OK ( 0.08 sec) Zr.inp -3536.662607697581 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/ATOM/regtest-1 (90 of 273) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nmr-6 (104 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gapw-4 CO.inp -111.98853660284662 OK ( 0.57 sec) CO_xastpxfh.inp -92.34078808083805 OK ( 1.53 sec) CO_xastpxfh_locall.inp -92.76703520816486 OK ( 2.06 sec) CO_xastpxfh_150Ry.inp -92.84739365620051 OK ( 2.50 sec) CO_xastpxfh_pdos.inp -92.34078808083805 OK ( 2.33 sec) H2O_gpw.inp -17.10774257570873 OK ( 2.51 sec) Ne-BP.inp -128.04346037104071 OK ( 1.51 sec) H2O_gpw_full_gapw.inp -17.10774257570877 OK ( 2.54 sec) H2O_Onopaw.inp -17.10774257570887 OK ( 2.48 sec) H2O_allnopaw.inp -16.14000416635052 OK ( 12.24 sec) H2O_Hnopaw_pp.inp -14.67461500143799 OK ( 0.35 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 0.90 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 0.95 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 0.96 sec) H2O_Onopaw_gop.inp -17.10699808931174 OK ( 1.95 sec) Fe.inp -1169.32261586005711 OK ( 0.47 sec) H2O_constant_extpot_GAPW.inp -17.15693243216132 OK ( 2.23 sec) H2O_uniform_efield_GAPW.inp -17.15696477358690 OK ( 3.76 sec) O2_xas_beta_spin.inp -20.79715367779689 OK ( 3.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gapw-4 (97 of 273) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ot-1 (105 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.23 sec) CH4-PBE0_TC.inp -7.94392207394976 OK ( 3.40 sec) CH3-PBE0_TC.inp -7.34351803811809 OK ( 3.87 sec) CH3-PBE0_TC_LRC.inp -7.35848767039030 OK ( 5.59 sec) CH4-PBE0_TC_LRC.inp -7.96099821193429 OK ( 4.35 sec) farming-1.inp - OK ( 7.53 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853565 OK ( 1.36 sec) Ne-periodic-shortrange.inp -772.98184640121053 OK ( 5.14 sec) wB97X-V.inp -1.11098988553847 OK ( 2.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hybrid-4 (102 of 273) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-cdft (106 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501108 OK ( 2.15 sec) H2O-trunc-auto.inp -75.99943504501113 OK ( 2.44 sec) H2O-coul-0.inp -76.02314790926961 OK ( 1.63 sec) H2O-trunc-auto-md.inp -0.752385976544E+02 OK ( 3.84 sec) CH3-trunc-auto.inp -39.13005530688505 OK ( 2.69 sec) CH3-trunc-1.inp -39.36116309767805 OK ( 3.28 sec) CH3-trunc-auto-md.inp -0.387264301815E+02 OK ( 6.01 sec) CH3-coul-0.inp -39.39910229689125 OK ( 2.73 sec) h2o-respa.inp -76.02310918725003 OK ( 12.92 sec) h2o-respa_restart.inp -76.02267217094045 OK ( 9.11 sec) H2O-id-auto.inp -88.00800458675089 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hfx-periodic (101 of 273) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest-2-2 (107 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.69 sec) mol.inp -0.713831957463E+02 OK ( 14.86 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.18 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.22 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.05 sec) water_3_fdbg.inp -348.94150458005095 OK ( 1.50 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.83 sec) water_3_full.inp -12.8190719912 OK ( 1.00 sec) water_3_full_num.inp -12.8190719693 OK ( 0.96 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 4.44 sec) water_3_walls.inp -0.127764135533E+02 OK ( 4.72 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 4.20 sec) zwitt.inp -0.336338875788E+02 OK ( 3.55 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 4.85 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 5.79 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 5.29 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 6.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/SE/regtest (98 of 273) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gapw-1 (108 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.19 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482422974 OK ( 0.14 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549266 OK ( 0.31 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310697 OK ( 0.31 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672373 OK ( 0.38 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741809 OK ( 0.39 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333243 OK ( 0.39 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699593 OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184935005 OK ( 0.49 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.32 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410261 OK ( 0.27 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.34 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997906 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055707 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735594 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 0.53 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522574 OK ( 0.43 sec) UO2-switch2binary_restart-1.inp -77.426302152735062 OK ( 0.42 sec) UO2-switch2binary_restart-2.inp -77.379440574247937 OK ( 0.36 sec) UO2-switch2binary_restart-3.inp -77.372160495540086 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358864 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788224 OK ( 0.34 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737759 OK ( 0.86 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958191 OK ( 1.16 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 0.97 sec) UO2-2x2x2-genpot_units.inp -77.461096432231159 OK ( 0.57 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.34 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309486 OK ( 0.44 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722188 OK ( 0.34 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 0.68 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455317 OK ( 0.33 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101319 OK ( 0.56 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618369 OK ( 0.34 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 0.79 sec) UO2-2x2x2-cascade-1.inp -77.223324647988306 OK ( 2.00 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455317 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089582 OK ( 0.29 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266393 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972909 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232794 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543715 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549266 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915578 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499345 OK ( 0.27 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070552 OK ( 0.43 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068050 OK ( 0.23 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070438 OK ( 0.23 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853825 OK ( 1.41 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827850130 OK ( 0.19 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855161 OK ( 0.18 sec) UO2-4x4x4-fixd.inp -619.588154772237203 OK ( 0.63 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 0.89 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 0.99 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.08 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-7-2 (99 of 273) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ps-implicit-1-1 (109 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681317E+03 OK ( 5.35 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 6.05 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 4.65 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.32 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 6.18 sec) O2-UKS-NMR-6.inp 0.681849E+03 OK ( 5.54 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 5.62 sec) O2-UKS-NMR-8.inp 0.681804E+03 OK ( 6.20 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 5.02 sec) O2-UKS-NMR-10.inp 0.681338E+03 OK ( 6.14 sec) O2-UKS-NMR-11.inp 0.681850E+03 OK ( 5.67 sec) O2-UKS-NMR-12.inp 0.681093E+03 OK ( 6.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nmr-uks-1 (100 of 273) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-pao-4 (110 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ot-1 H2O.inp -17.13993294347299 OK ( 1.00 sec) H2O-print.inp -17.13993294347299 OK ( 2.73 sec) H2O-OT-1.inp -17.13993288711859 OK ( 1.05 sec) H2O-OT-2.inp -17.13993271169235 OK ( 1.04 sec) H2O-OT-3.inp -17.14010565296118 OK ( 3.32 sec) H2O-OT-4.inp -17.13983663796169 OK ( 0.57 sec) H2O-OT-5.inp -17.14028120016566 OK ( 0.36 sec) H2O-OT-6.inp -17.14023441038935 OK ( 1.90 sec) H2-1.inp -0.81434928939898 OK ( 1.14 sec) H2-2.inp -0.80551808334131 OK ( 1.02 sec) H2-3.inp -0.81893458480549 OK ( 1.22 sec) Ar-14.inp -20.95260103651522 OK ( 0.22 sec) Ar-15.inp -20.94915328744420 OK ( 0.32 sec) Ar-16.inp -20.95260103651521 OK ( 0.24 sec) Ar-17.inp -20.94915310647787 OK ( 0.27 sec) Ar-18.inp -20.95260103651522 OK ( 0.18 sec) Ar-19.inp -20.94915329488905 OK ( 0.29 sec) Ar-20.inp -20.95260103651521 OK ( 0.25 sec) Ar-21.inp -20.94915329581138 OK ( 0.32 sec) H2O-7.inp -16.61131960956055 OK ( 0.33 sec) H2O-8.inp -16.81098263922690 OK ( 1.14 sec) H2O-9.inp -16.81101028393626 OK ( 0.80 sec) H2O-10.inp -16.81101154661028 OK ( 0.88 sec) H2O-OT-ASPC-1.inp -17.13993294752107 OK ( 2.12 sec) H2O-OT-ASPC-2.inp -17.13994191008362 OK ( 1.54 sec) H2O-OT-ASPC-3.inp -17.13994199189056 OK ( 2.13 sec) H2O-OT-ASPC-4.inp -17.13994198373841 OK ( 1.91 sec) H2O-OT-ASPC-5.inp -17.13993068768173 OK ( 1.09 sec) H2O-OT-ASPC-6.inp -17.13941008477989 OK ( 1.00 sec) H2O-bs_input.inp -17.13993294347303 OK ( 0.88 sec) H2O-broyden-1.inp -17.16150836032279 OK ( 2.12 sec) H2O-broyden-2.inp -17.16049547946134 OK ( 2.23 sec) H2O-inverse_up.inp -17.14017488222616 OK ( 1.76 sec) H2O-magnetic.inp 0.00000000 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ot-1 (105 of 273) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-kind (111 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942835 OK ( 1.50 sec) HeH-water-cdft-state-1.inp - OK ( 7.17 sec) HeH-water-cdft-state-2.inp - OK ( 5.11 sec) HeH-water-mixed-cdft-1.inp 0.318940758388 OK ( 2.48 sec) HeH-water-mixed-cdft-2.inp 0.318940758388 OK ( 3.32 sec) HeH-water-mixed-cdft-3.inp -2.564762048149190 OK ( 6.01 sec) HeH-water-mixed-cdft-4.inp -2.564762048105100 OK ( 8.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-cdft (106 of 273) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-polar (112 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414025 OK ( 0.54 sec) H2O-gapw-all.inp -75.88129901177508 OK ( 0.61 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.31 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.35 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.31 sec) H2O-gapwxc-gth.inp -17.16421780562361 OK ( 1.22 sec) H2S-gapw.inp -11.26886317831779 OK ( 0.46 sec) HF_gapw_all_LB.inp -98.78814781392127 OK ( 0.65 sec) OF_gapw_all_lsd_LB.inp -174.10093732616323 OK ( 1.13 sec) H-gapw-all.inp -0.49303180665609 OK ( 0.28 sec) He2-all.inp -5.00398521082511 OK ( 0.53 sec) He2-all-md.inp -5.02915069982169 OK ( 3.02 sec) H2O-gapw-gth-pvh.inp -17.16034506414027 OK ( 0.65 sec) H2O-gapw-all_noortho.inp -75.88145710711747 OK ( 1.24 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.47 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.54 sec) Be_GAPW.inp -14.78558413889411 OK ( 0.42 sec) Na_atom.inp -154.80563563672283 OK ( 3.05 sec) h2o_dist.inp -17.10541211309396 OK ( 1.12 sec) H2S-gapw-gop.inp -11.25667348799483 OK ( 1.05 sec) H2S-gapw-ot.inp -11.03318649928664 OK ( 0.50 sec) H2S-gapw-gop-ot.inp -11.25777225805331 OK ( 1.43 sec) xrd.inp - OK ( 0.79 sec) HF_gapw_TPSS.inp -100.48684877596806 OK ( 30.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gapw (103 of 273) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-5 (113 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.32 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.06 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.42 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.29 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.27 sec) no-gapw-1.inp 0.243661E+04 OK ( 5.09 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.95 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.57 sec) no-gapw-4.inp 0.380130E+03 OK ( 4.35 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.47 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.48 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.33 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 5.68 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 5.28 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.24 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.76 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.37 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 0.95 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.28 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.55 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.21 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nmr-6 (104 of 273) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nmr-1 (114 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725442079 OK ( 3.63 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266038 OK ( 4.14 sec) Ar_mixed_cuboidal.inp -21.07447022552227 OK ( 8.33 sec) Ar_mixed_cylindrical.inp -21.07447169544774 OK ( 8.13 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467385 OK ( 0.95 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467385 OK ( 1.15 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550851 OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ps-implicit-1-1 (109 of 273) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ot-2 (115 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gapw-1 CO.inp -110.24233125201451 OK ( 0.35 sec) CO_xastphh.inp -100.25171072116612 OK ( 0.73 sec) CO_xastphh_r.inp -90.51322995242325 OK ( 1.06 sec) CO_xastpfh.inp -79.09997117400194 OK ( 1.53 sec) CH3SH_xastpfh_overlap.inp -430.51912534155150 OK ( 12.02 sec) CH3SH_xastpfh_list.inp -430.51907934798294 OK ( 3.38 sec) c8_pmix_gapw_all.inp -302.63376739633372 OK ( 3.78 sec) c8_pmix_gapw_all_xashh.inp -297.77088288770898 OK ( 3.58 sec) c8_broy_gapw_all.inp -303.76231051465720 OK ( 0.97 sec) c8_broy_gapw_all_xashh.inp -296.95066303778708 OK ( 8.01 sec) CO_xastpfh_gsot.inp -79.09997113686501 OK ( 2.62 sec) CO_xastpflex.inp -104.77564814878650 OK ( 6.40 sec) CO_xastpflex_c0.3l0.7.inp -96.35060101176575 OK ( 1.01 sec) CO_xastpflex_c0.3.inp -96.24333752598407 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gapw-1 (108 of 273) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-almo-1 (116 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.48 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 5.89 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 2.36 sec) H2O_md_polar.inp 0.635317998131 OK ( 13.51 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.21 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.31 sec) h2o_LRraman_LRI.inp 0.004262338615 OK ( 2.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-polar (112 of 273) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-1-4 (117 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-kind ch2o_1.inp -22.56644338703130 OK ( 0.48 sec) ch2o_2.inp -22.56644338703130 OK ( 0.34 sec) ch2o_3.inp -59.93603129436858 OK ( 0.45 sec) ch2o_4.inp -59.93603129436894 OK ( 0.34 sec) ch2o_5.inp -22.56644338703128 OK ( 0.48 sec) ch2o_6.inp -59.93603129436893 OK ( 0.50 sec) ch2o_7.inp -22.56644338703130 OK ( 0.45 sec) ch2o_8.inp -22.56644338703128 OK ( 0.36 sec) ch2o_9.inp -22.56644338703122 OK ( 0.38 sec) H2_upf.inp -1.13501862923345 OK ( 4.48 sec) H2O_upf.inp -17.11482921299212 OK ( 7.77 sec) CH2O_upf.inp -22.74203963671771 OK ( 9.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-kind (111 of 273) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest-3-4 (118 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005917 OK ( 6.95 sec) H2_dist_0.9_pao.inp -1.153696829899784 OK ( 7.79 sec) H2_dist_1.2_pao.inp -1.105593015895773 OK ( 5.58 sec) H2_dist_0.9_GP.inp -1.153605590905414 OK ( 0.44 sec) H2_dist_0.9_NN.inp -1.153602373736459 OK ( 2.68 sec) H2_dist_0.9_LAZY.inp -1.153510619363261 OK ( 0.50 sec) H2_GP_pot_checkforces.inp - OK ( 3.15 sec) H2_GP_overlap_checkforces.inp - OK ( 2.98 sec) H2_GP_r12_checkforces.inp - OK ( 2.95 sec) H2_LAZY_checkforces.inp - OK ( 2.84 sec) H2_NN_r12_checkforces.inp - OK ( 5.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-pao-4 (110 of 273) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mp2-3 (119 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488259133 OK ( 2.30 sec) ZrF2-PM6.inp -986.05934590952245 OK ( 0.77 sec) Hg_cat.inp -17.60873200000000 OK ( 0.14 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.04 sec) Fe2.inp -841.18110698087833 OK ( 0.25 sec) FeC.inp -545.05816363206463 OK ( 0.25 sec) FeH_1cat.inp -427.83088810217509 OK ( 0.25 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.19 sec) FeH_8cat.inp -46.77363824958219 OK ( 0.25 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342261 OK ( 2.12 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488259133 OK ( 2.39 sec) CH3Cl2.inp -675.24590158166939 OK ( 1.57 sec) c2h5cl.inp -567.95662868872830 OK ( 12.67 sec) sio2.inp -655.26147156431955 OK ( 4.19 sec) stp1.inp -1789.84713338782581 OK ( 0.21 sec) stp2.inp -1866.80999960499707 OK ( 0.26 sec) stp3.inp -1830.57737362865873 OK ( 0.28 sec) stp4.inp -1855.59205973407984 OK ( 0.24 sec) stp6.inp -1789.84713338782581 OK ( 0.22 sec) scan_zn_1w_cp2k.inp -282.31129947389337 OK ( 2.54 sec) zn_1w_debug.inp -329.29454943708674 OK ( 13.12 sec) H2O-32.inp -10178.11028409550636 OK ( 2.92 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.32 sec) 2h2o_disp1.inp -649.05174548613400 OK ( 0.15 sec) 2h2o_disp2.inp -649.05174548613400 OK ( 0.15 sec) 2h2o_disp3.inp -649.14047694570957 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest-2-2 (107 of 273) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sccs-2 (120 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276505 OK ( 4.73 sec) CH3_GPW.inp -7.299545357478634 OK ( 6.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mp2-3 (119 of 273) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dm-ls-scf-3 (121 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703096 OK ( 6.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sccs-2 (120 of 273) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hole-funct (122 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 9.39 sec) JAC_us.inp -0.123302841454E+03 OK ( 10.20 sec) JAC_gen.inp -0.125331681881E+03 OK ( 11.25 sec) arginine.inp 0.109450724370E+00 OK ( 0.27 sec) arginine0.inp 0.115267385339E+00 OK ( 0.20 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.26 sec) water_reord.inp 0.183700943310E-02 OK ( 0.54 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.33 sec) liquid.inp -0.857747949868E+02 OK ( 0.96 sec) wat125.inp -0.201482786158E+01 OK ( 0.38 sec) wat125_Tanneal.inp 125.766658 OK ( 0.34 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.37 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.74 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.12 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.10 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.34 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.76 sec) acn-2.inp - OK ( 0.99 sec) H2OFe-5_75-2.inp - OK ( 0.36 sec) I3.inp 0.130398739829E+02 OK ( 0.21 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-5 (113 of 273) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/MC/regtest (123 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.60 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 1.79 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.66 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.62 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 1.95 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.84 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.66 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.33 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.00 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.21 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.60 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.85 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.59 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.56 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 9.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nmr-1 (114 of 273) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest-3-2 (124 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167739 OK ( 0.24 sec) N3-2.inp -29.65932125325980 OK ( 1.36 sec) N3-3.inp -29.49104040641613 OK ( 1.53 sec) N3-4.inp -29.21393266859000 OK ( 1.54 sec) N3-5.inp -29.50636857433666 OK ( 2.40 sec) N3-6.inp -29.47155900748971 OK ( 1.53 sec) N3-7.inp -29.34245996480455 OK ( 1.45 sec) N3-8.inp -27.49588880552287 OK ( 1.03 sec) N3-9.inp -29.51855561765828 OK ( 0.90 sec) N3-10.inp -29.76885496566741 OK ( 0.70 sec) H2O-sic-ad-1.inp -16.09479367271418 OK ( 0.39 sec) H2O-sic-ad-2.inp -16.19211475613395 OK ( 0.52 sec) H-1.inp -0.48747822927139 OK ( 0.29 sec) H-2.inp -0.48747588716604 OK ( 0.24 sec) H2O-1.inp -15.42239209735924 OK ( 0.24 sec) H2O.inp -17.16150637179235 OK ( 1.03 sec) H2O-dist-1.inp -34.28553811389402 OK ( 0.46 sec) H2O-dist-2.inp -34.28553811389403 OK ( 0.38 sec) H2O-dist-3.inp -34.28553811389403 OK ( 0.39 sec) H2O-dist-4.inp -34.28553811389403 OK ( 0.46 sec) H2O-dist-8.inp -33.47012389901270 OK ( 0.16 sec) H2_trip.inp -0.71619563505474 OK ( 0.49 sec) C-sic-1.inp -5.25260234791284 OK ( 1.28 sec) C-sic-2.inp -5.28420620593522 OK ( 0.77 sec) C_ot.inp -5.33746454516260 OK ( 0.44 sec) C_fermi.inp -5.34109284627953 OK ( 0.33 sec) Al_fermi.inp -8.17296838715157 OK ( 1.84 sec) H2O-plan-2.inp - OK ( 1.28 sec) H2O-plan-3.inp - OK ( 4.40 sec) H2O-broy.inp -15.92280592863552 OK ( 0.39 sec) H2O-dist-17.inp -33.47012389901271 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ot-2 (115 of 273) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-bs (125 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-almo-1 almo-x.inp -137.653122943844011 OK ( 2.29 sec) almo-guess.inp -137.653042892982540 OK ( 4.97 sec) almo-scf.inp -137.652214083391300 OK ( 5.06 sec) almo-d.inp -85.963944793010143 OK ( 8.84 sec) almo-fullx.inp -137.653899517152865 OK ( 2.58 sec) almo-fullx-then-scf.inp -137.653043387272191 OK ( 3.98 sec) almo-then-wannier.inp -137.653091045559279 OK ( 2.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-almo-1 (116 of 273) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dft-filtermat (126 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668851250 OK ( 5.21 sec) Al2O3.inp -202.455703790501730 OK ( 2.38 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 4.21 sec) Co_complex.inp -134.129933982043440 OK ( 1.22 sec) N3_rp_md.inp -270.165560049583632 OK ( 9.01 sec) N3_dp_md.inp -270.165693708854178 OK ( 8.09 sec) N3_rp_dp_md.inp -270.165612978419233 OK ( 8.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest-3-4 (118 of 273) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nmr-4 (127 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931276 OK ( 2.98 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832591 OK ( 3.48 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710763003 OK ( 0.68 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057257 OK ( 0.58 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241293 OK ( 0.26 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730951 OK ( 1.51 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822991 OK ( 0.59 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835444 OK ( 3.36 sec) CH_GV09_1.0.inp -4.43307760727169 OK ( 5.23 sec) H2O_GV09_1.0.inp -13.36025091212552 OK ( 6.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hole-funct (122 of 273) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-7 (128 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.84 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 3.07 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.93 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.11 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.13 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345776 OK ( 1.92 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.51 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 3.16 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 2.05 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.41 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.28 sec) multipole_ch_dip.dbg_st.inp 0.000000013963 OK ( 1.58 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036256 OK ( 0.88 sec) multipole_ch_qu.dbg_st.inp 0.000000051375 OK ( 0.83 sec) multipole_charge.dbg_st.inp 0.000000001738 OK ( 0.26 sec) multipole_dip_qu.dbg_st.inp 0.000000032581 OK ( 0.82 sec) multipole_dipole.dbg_st.inp 0.000000010656 OK ( 1.75 sec) multipole_quadrupole.dbg_st.inp 0.000000057907 OK ( 1.42 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.19 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.14 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.68 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.83 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.30 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.24 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.61 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.50 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 2.76 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-1-4 (117 of 273) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-pol (129 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833887925 OK ( 5.03 sec) cu2cl6_m3_std.inp -169.43148332774564 OK ( 5.76 sec) cu2cl6_m1_clp6cud9.inp -183.98920658852040 OK ( 5.94 sec) cu2cl6_m3_clp6cud9.inp -183.76051965978800 OK ( 5.67 sec) o2.inp -31.67129696553879 OK ( 6.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-bs (125 of 273) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-6 (130 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641259027 OK ( 5.42 sec) Si_bulk8-2.inp -31.297821641287680 OK ( 6.03 sec) Si_bulk8-3.inp -31.297821641267841 OK ( 6.17 sec) Si_bulk8-4.inp -31.297821641264985 OK ( 5.52 sec) Si_bulk8-5.inp -31.297821643418406 OK ( 5.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dft-filtermat (126 of 273) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ps-implicit-1-2 (131 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.69 sec) MC_QS_restart.inp -51.34909000 OK ( 2.03 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.51 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.57 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.57 sec) canonical.inp 0.55333815 OK ( 0.18 sec) canonical_bias.inp 0.38566238 OK ( 0.47 sec) virial.inp -.723498E+03 OK ( 0.64 sec) hmc.inp -2.49775342 OK ( 12.07 sec) MC_QS_cluster.inp -123.50714373283120 OK ( 17.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/MC/regtest (123 of 273) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest-2-1 (132 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743420 OK ( 2.36 sec) H2O-3.inp -23.374149178307562 OK ( 8.94 sec) N3-rp_colvar.inp -270.215634431173044 OK ( 7.87 sec) Periclase.inp -44.998481897028569 OK ( 2.66 sec) Periclase_2.inp -42.823082175281115 OK ( 6.06 sec) H2O-MNDO-KDSOd.inp -351.37908064005381 OK ( 3.07 sec) LM-KSDO.inp -5270.28169316256208 OK ( 3.59 sec) LM-KSDO-D.inp -5270.37710158089249 OK ( 6.21 sec) SiO2.inp -2190.75485595657756 OK ( 7.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest-3-2 (124 of 273) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dft-vdw-corr-2 (133 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400372 OK ( 2.61 sec) si8_broy_kry.inp -31.06534449805448 OK ( 5.03 sec) si8_broy_kry_r.inp -31.06537126808114 OK ( 10.17 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 3.05 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 3.21 sec) si8_broy_lsd.inp -31.14863007679909 OK ( 4.79 sec) md-01.inp -0.116386167897E+01 OK ( 4.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-7 (128 of 273) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sparsity (134 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797682 OK ( 4.50 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672598 OK ( 4.45 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209147 OK ( 4.94 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230290 OK ( 0.92 sec) Ar_neumann.inp -21.07453252008573 OK ( 7.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ps-implicit-1-2 (131 of 273) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-admm-2 (135 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.40 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.45 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.30 sec) H2_curvy-1.inp -27.808687287776742 OK ( 1.38 sec) H2_curvy-2.inp -27.808687287776742 OK ( 3.26 sec) H2_curvy-3.inp -27.808687287776749 OK ( 1.29 sec) H2O-chebyshev-01.inp -32.574187281046818 OK ( 1.37 sec) H2O-ewindow-01.inp -17.178459065026132 OK ( 5.06 sec) H2O-dft-ecube.inp -51.496123149380814 OK ( 3.21 sec) H2O-dipole.inp 0.48621123 OK ( 2.31 sec) H2O-restart-write.inp -51.496123149380821 OK ( 2.08 sec) H2O-restart-read.inp -51.496123418413539 OK ( 1.01 sec) H2O-restart-read-curvy.inp -51.496124073690233 OK ( 1.29 sec) H2O-curvy-prop.inp -17.163926787928457 OK ( 2.32 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.31 sec) H2O-dftb-tc2-2.inp -65.156509348964889 OK ( 0.32 sec) ch4_DIIS-TRS4.inp -7.995026750654172 OK ( 0.72 sec) cho_DIIS-TRS4.inp -22.137028020221514 OK ( 1.10 sec) C_TRS4.inp -5.308659831574348 OK ( 40.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dm-ls-scf-3 (121 of 273) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-double-hybrid-2 (136 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.79 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.44 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.61 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 6.58 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.80 sec) c2h2_list-1.inp 0.287924E+03 OK ( 3.00 sec) no_list-1.inp 0.111932E+04 OK ( 5.22 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.28 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.97 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.87 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.41 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.21 sec) o2-gapw-uks-restart-1.inp 0.754484E+03 OK ( 6.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nmr-4 (127 of 273) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest (137 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985507744 OK ( 4.00 sec) H2O_DSD-BLYP.inp -76.311305833142086 OK ( 3.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-double-hybrid-2 (136 of 273) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dm-ls-scf-1 (138 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.10 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 9.31 sec) deca_cg.inp -0.710872118265617 OK ( 0.32 sec) deca_sc.inp -0.252779471272457 OK ( 0.52 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.04 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.08 sec) nacl_cg.inp -160.303854183954741 OK ( 1.46 sec) nacl_sc.inp -160.303854183864075 OK ( 2.52 sec) quartz_cg.inp 0.110910625643E+02 OK ( 13.28 sec) quartz_sc.inp 0.110910625668E+02 OK ( 11.71 sec) flibe.inp -0.117512040363E+01 OK ( 0.12 sec) fli_small1.inp 1.310083443876858 OK ( 0.03 sec) fli_small2.inp -0.280532103030175 OK ( 0.03 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-pol (129 of 273) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-admm-dm (139 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 0.99 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 0.56 sec) JAC_distr.inp -0.123353543684E+03 OK ( 12.46 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.29 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.13 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.91 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.52 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 2.84 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.62 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.15 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.08 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.76 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.59 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.58 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 0.56 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 0.62 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 0.58 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 0.60 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 0.59 sec) cubane_15.inp 0.1143720633 OK ( 0.37 sec) cubane_0.inp 0.1143720633 OK ( 0.35 sec) cf_genpot_debug.inp - OK ( 0.23 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 0.98 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 0.59 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.55 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.07 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.07 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.37 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.32 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.28 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.33 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-6 (130 of 273) done in 56.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587652 OK ( 1.10 sec) Ar-ref-2.inp -42.09263109461509 OK ( 1.09 sec) Ar-ref-3.inp -42.11488990470001 OK ( 5.38 sec) Ar-ref-4.inp -42.28547136845741 OK ( 6.74 sec) Ar-ref-5.inp -42.11488990470009 OK ( 2.88 sec) Ar-ref-6.inp -42.28547136845742 OK ( 3.56 sec) Ar-ref-7.inp -42.28547136845747 OK ( 3.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sparsity (134 of 273) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-md-extrap (140 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-double-hybrid-3 (141 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287985 OK ( 3.83 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371468 OK ( 4.47 sec) CH3-BP-CAUCHY.inp -7.36936246287985 OK ( 3.77 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371468 OK ( 4.28 sec) CH4-BP-MO_DIAG.inp -8.07859057522778 OK ( 2.59 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522778 OK ( 2.49 sec) CH4-BP-NONE.inp -8.07630758920465 OK ( 2.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-admm-2 (135 of 273) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ps-implicit-2-3 (142 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.32 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.16 sec) dftd3_t6.inp -84.2986351038 OK ( 2.06 sec) dftd3_t7.inp -84.2986244998 OK ( 2.03 sec) dftd3_t8.inp -0.00115782786021 OK ( 3.38 sec) dftd3_t9.inp -0.00115772641844 OK ( 1.25 sec) dftd3_t10.inp -0.00117296325816 OK ( 1.31 sec) dftd3_t11.inp -84.2986400085 OK ( 2.24 sec) dftd3_t12.inp -0.00117296325816 OK ( 1.34 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.36 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.39 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.40 sec) argon-vdW-DF1.inp -85.04054534692300 OK ( 0.92 sec) argon-vdW-DF2.inp -85.20254545255042 OK ( 1.03 sec) argon-vdW-DF-cx.inp -84.54205188165943 OK ( 0.87 sec) argon-vdW-DF1-C09.inp -84.50117957603450 OK ( 0.88 sec) argon-vdW-DF-optB88.inp -84.83650261177557 OK ( 1.47 sec) argon-vdW-DF-optPBE.inp -84.83934531956029 OK ( 1.71 sec) argon-vdW-DF2-b86r.inp -84.62927314676060 OK ( 0.85 sec) argon-vdW-DF-cx0p.inp -42.30332492815147 OK ( 4.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dft-vdw-corr-2 (133 of 273) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-2-2 (143 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523319585 OK ( 4.06 sec) CH3_B2PLYP_allelec.inp -39.834792818663693 OK ( 8.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-double-hybrid-3 (141 of 273) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-epr-1 (144 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.06 sec) c2h4.inp -311.78373390456755 OK ( 0.07 sec) ch2o.inp -475.58698781898659 OK ( 0.13 sec) ch4.inp -180.05471494670985 OK ( 0.07 sec) ch4-restart.inp -180.05471494670988 OK ( 0.03 sec) h2o.inp -348.56201315272006 OK ( 0.28 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.48 sec) h2op.inp -325.35457974557698 OK ( 0.13 sec) hcn.inp -346.49686119222844 OK ( 0.07 sec) hf.inp -499.98506659307856 OK ( 0.25 sec) nh4.inp -256.98965446201566 OK ( 0.16 sec) st.inp -2068.33296097919083 OK ( 0.81 sec) ch4-ot.inp -180.05385433112986 OK ( 0.30 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 5.87 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.49 sec) NO2-ROKS.inp -746.41195758854076 OK ( 0.38 sec) hf_z.inp -499.28113628477752 OK ( 0.36 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.58 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.07 sec) b2h6_pm6.inp -191.26932146375486 OK ( 0.31 sec) ch2o_pm6.inp -440.23051289700743 OK ( 0.25 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.28 sec) md.inp -233.396761017515246 OK ( 1.67 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.55 sec) hcl.inp -279.22122951626665 OK ( 3.94 sec) hcl_ot.inp -279.22471953333269 OK ( 12.85 sec) hcl_z.inp -279.21403016786417 OK ( 4.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest-2-1 (132 of 273) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-4 (145 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523589 OK ( 4.70 sec) CH3-BP-NONE_DM.inp -7.36784986947986 OK ( 3.91 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149084 OK ( 4.87 sec) CH4-BP-NONE_DM.inp -8.07630758920483 OK ( 2.93 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364831 OK ( 3.37 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448826016 OK ( 2.54 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554868 OK ( 3.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-admm-dm (139 of 273) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-3 (146 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055039294 OK ( 0.88 sec) H2-big-2.inp -27.808422055526425 OK ( 0.78 sec) H2-big-3.inp -27.808586398678528 OK ( 0.88 sec) H2-big-4.inp -27.808505168773550 OK ( 0.87 sec) H2-big-5.inp -18.233645147453323 OK ( 0.36 sec) H2-big-6.inp -18.233645147453323 OK ( 0.34 sec) H2-big-7.inp -27.808422055039287 OK ( 1.50 sec) H2-big-8.inp -27.808422055039301 OK ( 1.57 sec) H2-big-9.inp -27.808395635729632 OK ( 0.84 sec) H2-big-10.inp -27.861568763595542 OK ( 3.67 sec) H2-big-11.inp -27.861591185870406 OK ( 6.58 sec) H2-big-12.inp -27.808422055039291 OK ( 0.90 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 1.38 sec) H2-big-nimages.inp -27.808422055039305 OK ( 0.83 sec) H2O-32-dftb-ls-2.inp -32.574187281046818 OK ( 0.35 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.20 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dm-ls-scf-1 (138 of 273) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hybrid-3 (147 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134919 OK ( 15.63 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042429 OK ( 6.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ps-implicit-2-3 (142 of 273) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-excl-R (148 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021489 OK ( 0.94 sec) extrap-2.inp -34.29743946995598 OK ( 1.24 sec) extrap-3.inp -34.29743946992060 OK ( 1.11 sec) extrap-4.inp -23.96815293123674 OK ( 1.31 sec) extrap-5.inp -34.29743946992089 OK ( 1.16 sec) extrap-6.inp -34.29743970376146 OK ( 1.06 sec) extrap-7.inp -24.76638357918201 OK ( 1.28 sec) extrap-8.inp -34.29743792262856 OK ( 0.83 sec) extrap-9.inp -34.29743942804792 OK ( 1.30 sec) extrap-10.inp -34.29743946992094 OK ( 1.02 sec) extrap-1-far.inp -34.03789069166156 OK ( 1.02 sec) extrap-2-far.inp -34.03789067208668 OK ( 1.00 sec) extrap-3-far.inp -34.03789067213847 OK ( 0.98 sec) extrap-4-far.inp -34.03789067214979 OK ( 0.97 sec) extrap-5-far.inp -34.03789067213840 OK ( 0.91 sec) extrap-6-far.inp -34.03789055570341 OK ( 0.86 sec) extrap-7-far.inp -34.03789064672600 OK ( 0.94 sec) extrap-8-far.inp -34.03789067213754 OK ( 0.91 sec) extrap-9-far.inp -34.03789088339535 OK ( 1.19 sec) extrap-10-far.inp -34.03789067213836 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-md-extrap (140 of 273) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-3 (149 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842995 OK ( 3.18 sec) H2O-meta.inp -17.16168353866058 OK ( 3.06 sec) H2O-meta_res0.inp -17.16173774136891 OK ( 1.35 sec) H2O-meta_res1.inp -17.16200759021129 OK ( 0.77 sec) H2O-meta_res2.inp -17.16019189141385 OK ( 1.87 sec) H2O-meta_res3.inp -17.16211383662721 OK ( 1.81 sec) H2O-tpss.inp -34.47564039700801 OK ( 1.22 sec) H2O-tpss_new.inp -34.47564039700803 OK ( 1.10 sec) farming.inp - OK ( 2.36 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 2.84 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 1.76 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-2-2 (143 of 273) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-excl-G (150 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.07 sec) c2h4.inp -311.78373390456755 OK ( 0.08 sec) ch2o.inp -475.58698781898784 OK ( 0.12 sec) ch4.inp -180.05471494670985 OK ( 0.07 sec) ch4-restart.inp -180.05471494670988 OK ( 0.03 sec) h2o.inp -348.56201315272011 OK ( 0.29 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.48 sec) h2op.inp -325.35457974557698 OK ( 0.13 sec) hcn.inp -346.49686119222844 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.29 sec) nh4.inp -256.98965446201538 OK ( 0.18 sec) st.inp -2068.33296097078664 OK ( 0.83 sec) ch4-ot.inp -180.05385433112986 OK ( 0.32 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 6.40 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509841 OK ( 0.58 sec) NO2-ROKS.inp -746.41195754911541 OK ( 0.50 sec) c2h4_rm1.inp -306.76506723638994 OK ( 0.07 sec) h2op_2.inp -329.25843415522758 OK ( 1.24 sec) h2po4.inp -2630.34613336607663 OK ( 3.66 sec) geom.inp -5484.98115383714230 OK ( 4.83 sec) b2h6_pm6.inp -191.26932146375435 OK ( 0.27 sec) ch2o_pm6.inp -440.23051289700692 OK ( 0.28 sec) hcn_pm6.inp -314.52868313880845 OK ( 0.25 sec) H2O-MNDOD.inp -351.41062850631886 OK ( 0.44 sec) hcl.inp -277.98253318495534 OK ( 0.09 sec) brcl.inp -421.70439235613480 OK ( 0.13 sec) sih_x.inp -96.26092844300446 OK ( 0.08 sec) sih_y.inp -96.26092844300443 OK ( 0.07 sec) tio.inp -349.24954119989440 OK ( 0.11 sec) tio_noheader.inp -349.24954119989440 OK ( 0.11 sec) H2O-MNDO-si.inp -351.41062850810090 OK ( 0.07 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.06 sec) h2o_gks.inp -312.50238362395936 OK ( 0.07 sec) h2o_gks_p.inp -312.50255232278442 OK ( 1.34 sec) h2o_gks_e.inp -312.28506268669150 OK ( 0.88 sec) ice-ewald-mol.inp -2502.02061965270104 OK ( 0.42 sec) ice-ewald-nomol.inp -2502.02061965270104 OK ( 0.40 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.37 sec) dimer_atprop.inp -697.08211512092805 OK ( 1.17 sec) h2o_vib.inp 1922.908914 OK ( 2.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest (137 of 273) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/ATOM/regtest-2 (151 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223390 OK ( 3.49 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401862 OK ( 1.78 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312676 OK ( 1.83 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702202 OK ( 4.08 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245504385 OK ( 1.49 sec) Li-hybrid-MCY3.inp -7.46323602712949 OK ( 5.81 sec) Ne-hybrid-MCY3.inp -128.86159937486184 OK ( 2.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hybrid-3 (147 of 273) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-lrigpw (152 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 8.23 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 9.46 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.99 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 7.08 sec) H2Om.inp -75.90112324269099 OK ( 3.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-epr-1 (144 of 273) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-lrigpw-2 (153 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.10 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.27 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.14 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.42 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.13 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.19 sec) al2o3.inp -0.281494799779E+03 OK ( 0.49 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.41 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.37 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.39 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.42 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.31 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.24 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.33 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.29 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.31 sec) NaCl.inp -0.754271873807E+02 OK ( 0.36 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.30 sec) water_2_TS.inp -0.0007023080 OK ( 1.77 sec) water_2_TS_CG.inp -0.0034700359 OK ( 3.50 sec) argon.inp -0.0001787063 OK ( 1.85 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.49 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.41 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.07 sec) agpt.inp -0.292077327941E+01 OK ( 0.62 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 ( 0.03 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-3 (146 of 273) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-admm-3 (154 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.11 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.56 sec) nh3-meta-ref.inp - OK ( 0.29 sec) nh3-meta-ref2.inp - OK ( 0.10 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.64 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.73 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.83 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.68 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.52 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.53 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.68 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.07 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.22 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.24 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.21 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.22 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.07 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.30 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.25 sec) loop.inp -0.110975214201E+01 OK ( 0.28 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.13 sec) cyhex.inp 0.334467445119E-01 OK ( 0.19 sec) cycbut.inp 0.146699955633E+00 OK ( 0.17 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.12 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.09 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.13 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.11 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.64 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.19 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.45 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.18 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.26 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.19 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.55 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.70 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.15 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.12 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.53 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.54 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.56 sec) nh3-meta-walks_2r.inp 0.146633526501E-01 OK ( 0.62 sec) H2O-meta-combine.inp 0.104902138757E-02 OK ( 0.15 sec) lewis.inp -25.423499443424973 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-4 (145 of 273) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-3 (155 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137156 OK ( 0.56 sec) C4H10-qmmm-gauss-1.inp -27.99615935897852 OK ( 0.35 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.54 sec) C4H10-qmmm-gauss-3.inp -16.28646466174806 OK ( 1.02 sec) C4H10-qmmm-gauss-4.inp -14.20640099563054 OK ( 0.92 sec) C4H10-qmmm-gauss-5.inp -14.20640099563042 OK ( 1.02 sec) C4H10-qmmm-gauss-6.inp -14.20640099563047 OK ( 1.05 sec) C4H10-qmmm-gauss-7.inp -14.93841856837003 OK ( 1.06 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.58 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.56 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.38 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.25 sec) sio2-qmmm-gauss-1.inp -487.25602648636425 OK ( 1.05 sec) sio2-qmmm-gauss-2.inp -487.31898448595382 OK ( 1.05 sec) sio2-qmmm-gauss-3.inp -488.02714102071303 OK ( 0.74 sec) constr.inp -28.2314151411 OK ( 2.24 sec) C4H10-qmmm-gauss-12.inp -14.20640099562967 OK ( 1.22 sec) constr_hb_mm.inp -30.72831524249983 OK ( 1.60 sec) constr_hb_qm.inp -30.55019251858397 OK ( 1.62 sec) water_3_dist.inp -0.171314409828E+02 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-3 (149 of 273) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gw-cubic (156 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.13 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535281 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.11 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 ( 0.15 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-excl-R (148 of 273) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-double-hybrid-1 (157 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731287903 OK ( 3.70 sec) H2_tz2p_lri_diag.inp -1.05776908393271 OK ( 1.43 sec) H2_tz2p_lri_ot.inp -1.10263848159637 OK ( 1.50 sec) O2_opt_lribas.inp 0.0001055025 OK ( 1.89 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 1.85 sec) O2_debug_ints.inp - OK ( 1.27 sec) H2O_lri_stress.inp -17.14960221355716 OK ( 1.41 sec) H2O_lri_inv_autoselect.inp -17.14529622380613 OK ( 0.79 sec) H2O_lri_shg.inp -10.25090613732696 OK ( 1.05 sec) H2O_lri_molopt.inp -17.16068998823352 OK ( 6.38 sec) H2O_lri_ppl.inp 0.00096169 OK ( 5.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-lrigpw (152 of 273) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mp2-4 (158 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.26 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.02 sec) He_3.inp -1.416270865184 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.06 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 ( 0.06 sec) F_5.inp -23.437623684262 OK ( 0.05 sec) U.inp -25598.253318868752 OK ( 5.24 sec) Ru.inp -15.9518066199 OK ( 2.04 sec) Ru_basis.inp -15.951806619855 OK ( 0.05 sec) Ru_conf.inp -15.9897774741 OK ( 4.56 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.05 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.06 sec) atom_5.inp -0.462506882641 OK ( 0.07 sec) atom_c1.inp -0.460470116001 OK ( 0.04 sec) atom_c2.inp -0.348633649362 OK ( 0.02 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046113 OK ( 0.22 sec) slater_3.inp -2.838751324071 OK ( 0.02 sec) slater_4.inp 8.063992740899 OK ( 0.05 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0627537626 OK ( 0.11 sec) slater_7.inp -2.8616551247 OK ( 0.81 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615443522 OK ( 0.24 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766750971 OK ( 3.04 sec) C.inp -37.799871796427 OK ( 0.23 sec) C_ADMM.inp -37.758721798836 OK ( 0.26 sec) C_tpss.inp -37.801438870459 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/ATOM/regtest-2 (151 of 273) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sym-3 (159 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346203406484 OK ( 5.82 sec) H2O_B2PLYP.inp -76.294872753304602 OK ( 3.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-double-hybrid-1 (157 of 273) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-6-4 (160 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198522 OK ( 2.69 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522778 OK ( 2.40 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105880 OK ( 2.79 sec) CH4-BP-CAUCHY.inp -8.07859057522779 OK ( 2.73 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105880 OK ( 2.98 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554868 OK ( 3.12 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003719390 OK ( 3.55 sec) admm_dbcsr_thread_dist.inp -217.92582068611384 OK ( 7.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-admm-3 (154 of 273) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/LIBTEST (161 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615106 OK ( 1.30 sec) HeH-cdft-state-1.inp 0.048406444561 OK ( 1.75 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 1.83 sec) HeH-mixed-cdft-1.inp 509.054275708319 OK ( 0.34 sec) HeH-mixed-cdft-2.inp 509.054275708319 OK ( 0.35 sec) HeH-mixed-cdft-3.inp 544.950180203468 OK ( 0.40 sec) HeH-mixed-cdft-11.inp 616.641603573800 OK ( 0.53 sec) HeH-mixed-cdft-4.inp -2.432588089627034 OK ( 0.57 sec) HeH-mixed-cdft-5.inp -2.432588089627034 OK ( 0.57 sec) HeH-mixed-cdft-6.inp -2.438344396867961 OK ( 1.58 sec) HeH-mixed-cdft-7.inp -2.438344396867961 OK ( 1.71 sec) HeH-mixed-cdft-12.inp -2.84548287253483 OK ( 0.42 sec) HeH-mixed-cdft-8.inp 509.054275708320 OK ( 0.58 sec) HeH-mixed-cdft-9.inp -2.432588089627033 OK ( 0.72 sec) HeH-mixed-cdft-10.inp -2.438344396867396 OK ( 2.68 sec) HeH-mixed-cdft-13.inp -2.84548287253483 OK ( 0.48 sec) HeH-mixed-cdft-14.inp -2.432588089627034 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-3 (155 of 273) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/LIBTEST/libvori (162 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600129013601 OK ( 5.16 sec) 2H2O_dpa_2.inp -34.38595276703869 OK ( 5.67 sec) 2H2O_dpa_3.inp -34.38555839013723 OK ( 6.55 sec) 2H2O_dpa_4.inp -34.32111666532093 OK ( 5.12 sec) 2H2O_dpa_5.inp -34.38555843565404 OK ( 8.23 sec) 2H2O_dpa_6.inp -34.32111674138010 OK ( 7.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-lrigpw-2 (153 of 273) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/LIBTEST/libbqb (163 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.11 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.15 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.12 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-excl-G (150 of 273) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-5-vib (164 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557462237 OK ( 5.48 sec) H2O_ADMM_MP2.inp -17.098151921315267 OK ( 8.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mp2-4 (158 of 273) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hfx-stress (165 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/LIBTEST/libvori test_01.inp - OK ( 6.65 sec) test_02.inp - OK ( 9.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/LIBTEST/libvori (162 of 273) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-admm-1 (166 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664188 OK ( 1.03 sec) c8_broy.inp -43.77621008751642 OK ( 1.15 sec) c8_broy_gop.inp -44.22132785400986 OK ( 2.59 sec) c8_broy_gapw.inp -41.31719460954743 OK ( 1.88 sec) c8_broy_gapw_gop.inp -41.82739236900809 OK ( 3.58 sec) Ne_nlcc_md.inp -70.15254024270436 OK ( 2.65 sec) c8_broy_elpa.inp -43.77621008751662 OK ( 1.41 sec) Ne_GAPW_nlcc_md.inp -70.17028025545689 OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-6-4 (160 of 273) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sym-4 (167 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/LIBTEST/libbqb test_01.inp - OK ( 28.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/LIBTEST/libbqb (163 of 273) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sym-2 (168 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679391E+00 OK ( 7.99 sec) ch3.inp 2.83902802056E+01 OK ( 4.81 sec) ch4-admm.inp -7.10695137994E+00 OK ( 6.35 sec) h2o.inp 1.26297506381E+01 OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hfx-stress (165 of 273) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gapw-3 (169 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.14 sec) wat_freq_norot.inp 1736.710173 OK ( 0.12 sec) wat_freq_freeze.inp -37.593284 OK ( 0.08 sec) wat_mode_sel.inp - OK ( 0.11 sec) wat_mode_sel_range.inp - OK ( 0.09 sec) wat_md_vib_init.inp 165.643771 OK ( 0.07 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.48 sec) N3dye_geoopt.inp 0.5616272352 OK ( 12.06 sec) N3dye_vib_bfgs.inp 1503.824462 OK ( 2.02 sec) N3dye_vib_bfgs2.inp 1721.151837 OK ( 0.83 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 0.80 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.75 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.28 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.71 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-5-vib (164 of 273) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sym-5 (170 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 3.59 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 3.87 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 4.04 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 4.58 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 6.66 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005383024 OK ( 5.06 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644239039 OK ( 3.79 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 11.45 sec) G0W0_OH_PBE.inp 11.80 OK ( 6.24 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 2.16 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 6.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gw-cubic (156 of 273) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ri-laplace-mp2 (171 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.04 sec) c_27_Cementite.inp - OK ( 0.07 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.07 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.03 sec) c_27_CuSbS2.inp - OK ( 0.04 sec) c_27_CuTe.inp - OK ( 0.03 sec) c_27_Fe2C.inp - OK ( 0.05 sec) c_27_FeB.inp - OK ( 0.06 sec) c_27_FeS2.inp - OK ( 0.05 sec) c_27_Ga3Pt5.inp - OK ( 0.05 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.04 sec) c_27_HgCl2.inp - OK ( 0.04 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.05 sec) c_27_MgB2C2.inp - OK ( 0.11 sec) c_27_MgB4.inp - OK ( 0.08 sec) c_27_MnP.inp - OK ( 0.03 sec) c_27_MoPt2.inp - OK ( 0.05 sec) c_27_PbCl2.inp - OK ( 0.05 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.05 sec) c_27_Sb2O3.inp - OK ( 0.04 sec) c_27_Sb2S3.inp - OK ( 0.06 sec) c_27_sGa.inp - OK ( 0.04 sec) c_27_SnS.inp - OK ( 0.03 sec) c_27_SSi2.inp - OK ( 0.05 sec) c_27_TiO2.inp - OK ( 0.09 sec) c_27_TiS2.inp - OK ( 0.04 sec) c_27_TlF.inp - OK ( 0.03 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.02 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.06 sec) c_28_CoU.inp - OK ( 0.04 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 ( 0.04 sec) c_29_Al12W.inp - OK ( 0.04 sec) c_29_aN2.inp - OK ( 0.03 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.14 sec) c_29_SC16.inp - OK ( 0.04 sec) c_29_skutterudite.inp - OK ( 0.05 sec) c_2_aPu.inp - OK ( 0.05 sec) c_2_Cf.inp - OK ( 0.02 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.12 sec) c_31_AsCu3S4.inp - OK ( 0.03 sec) c_31_C3Pu2.inp - OK ( 0.06 sec) c_31_cl16.inp - OK ( 0.04 sec) c_31_Cu5Zn8.inp - OK ( 0.05 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.07 sec) c_31_MgSnCu4.inp - OK ( 0.07 sec) c_31_SiF4.inp - OK ( 0.03 sec) c_31_sulvanite.inp - OK ( 0.04 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.05 sec) c_32_aPo.inp - OK ( 0.02 sec) c_32_aReO3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sym-3 (159 of 273) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-pexsi (172 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gapw-3 CO.inp -113.27555193628859 OK ( 1.87 sec) CO_xastpxhh.inp -103.60211898341116 OK ( 5.39 sec) CO_xastpval.inp -113.27555193676096 OK ( 0.39 sec) CO_xastpxhh_loclist.inp -89.94440214380377 OK ( 1.04 sec) CO_xes_core1homo0.inp -112.77416154443702 OK ( 2.58 sec) CO_xes_core0.5.inp -103.51266887220281 OK ( 4.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gapw-3 (169 of 273) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sym-1 (173 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287986 OK ( 4.17 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287985 OK ( 3.74 sec) CH3-BP-NONE.inp -7.36784986947985 OK ( 3.57 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172736 OK ( 4.03 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702655 OK ( 3.47 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348240 OK ( 5.67 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 4.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-admm-1 (166 of 273) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-rpa-cubic-scaling (174 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483167 OK ( 3.76 sec) RI_laplace_MP2_CH3.inp -7.261764758835331 OK ( 4.92 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493823 OK ( 4.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ri-laplace-mp2 (171 of 273) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-4-3 (175 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/LIBTEST test_01.inp - OK ( 5.67 sec) test_02.inp - OK ( 0.72 sec) test_pw.inp - OK ( 0.17 sec) test_pw_02.inp - OK ( 0.04 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 15.45 sec) test_pw_05.inp - OK ( 0.02 sec) test_cp_fm_gemm_01.inp - OK ( 1.22 sec) test_cp_fm_gemm_02.inp - OK ( 1.21 sec) eig.inp - OK ( 0.04 sec) dbcsr_mm_blas.inp - OK ( 0.04 sec) dbcsr_multistack.inp - OK ( 0.13 sec) dbcsr_types.inp - OK ( 0.11 sec) dbcsr_blocks_01.inp 20978908949.261909 OK ( 0.17 sec) dbcsr_blocks_02.inp 21229174127.238155 OK ( 0.14 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.15 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.15 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.15 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.08 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.10 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.11 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.09 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.09 sec) dbcsr_io_1.inp - OK ( 0.05 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.52 sec) test_eri_mme_accuracy.inp - OK ( 0.78 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.03 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.78 sec) test_eri_mme_performance.inp - OK ( 1.64 sec) test_minimax.inp - OK ( 0.47 sec) test_shg_integrals_01.inp - OK ( 1.61 sec) test_shg_integrals_02.inp - OK ( 0.49 sec) grid_ref_backend_ortho.inp -21.04944231395037 OK ( 0.38 sec) grid_validate_ortho.inp -21.04944231395037 OK ( 0.51 sec) grid_ref_backend_nonortho.inp -18.04976254477365 OK ( 0.28 sec) grid_validate_nonortho.inp -18.04976254477363 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/LIBTEST (161 of 273) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-1-2 (176 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.18 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.10 sec) c_32_bcc.inp - OK ( 0.05 sec) c_32_bcristobalite.inp - OK ( 0.13 sec) c_32_Ca33Ge.inp - OK ( 0.18 sec) c_32_Ca7Ge.inp - OK ( 0.21 sec) c_32_causterite.inp - OK ( 0.10 sec) c_32_cferrite.inp - OK ( 0.40 sec) c_32_Cr23C6.inp - OK ( 0.40 sec) c_32_Cr3Si.inp - OK ( 0.06 sec) c_32_CsCl.inp - OK ( 0.04 sec) c_32_Cu2Mg.inp - OK ( 0.18 sec) c_32_Cu3Au.inp - OK ( 0.05 sec) c_32_diamond.inp - OK ( 0.10 sec) c_32_F3W3C.inp - OK ( 0.25 sec) c_32_fcc.inp - OK ( 0.08 sec) c_32_ferrite.inp - OK ( 0.08 sec) c_32_fluorite.inp - OK ( 0.22 sec) c_32_Ga4Ni3.inp - OK ( 0.14 sec) c_32_hausterite.inp - OK ( 0.09 sec) c_32_Heusler.inp - OK ( 0.22 sec) c_32_hferrite16.inp - OK ( 0.09 sec) c_32_hferrite54.inp - OK ( 0.12 sec) c_32_La2O3.inp - OK ( 0.07 sec) c_32_NaCl.inp - OK ( 0.18 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.20 sec) c_32_Pt3O4.inp - OK ( 0.06 sec) c_32_Sb2Tl7.inp - OK ( 0.09 sec) c_32_Si34.inp - OK ( 0.20 sec) c_32_Si46.inp - OK ( 0.10 sec) c_32_spinel.inp - OK ( 0.24 sec) c_32_UB12.inp - OK ( 0.20 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.03 sec) c_5_AgAuTe4.inp - OK ( 0.03 sec) c_5_AlCl3.inp - OK ( 0.03 sec) c_5_AsCu3S4.inp - OK ( 0.05 sec) c_5_aSe.inp - OK ( 0.06 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.05 sec) c_5_Au5Mn2.inp - OK ( 0.03 sec) c_5_AuTe2.inp - OK ( 0.03 sec) c_5_B2Pd5.inp - OK ( 0.05 sec) c_5_bSe.inp - OK ( 0.06 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.02 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.07 sec) c_5_GeS2.inp - OK ( 0.03 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.04 sec) c_5_NiTi.inp - OK ( 0.04 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.20 sec) c_5_PdSn2.inp - OK ( 0.03 sec) c_5_Pu.inp - OK ( 0.04 sec) c_5_ZrO2.inp - OK ( 0.05 sec) c_7_AgZn.inp - OK ( 0.04 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.06 sec) c_7_FeTiO3.inp - OK ( 0.03 sec) c_7_PdAl.inp - OK ( 0.08 sec) c_8_AlF3.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sym-4 (167 of 273) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-1-3 (177 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615106 OK ( 1.09 sec) HeH-cdft-newton-fd1.inp -2.432124885199352 OK ( 3.93 sec) HeH-cdft-md-newton-1-1.inp -2.438122049334123 OK ( 2.56 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661487799 OK ( 2.54 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661487798 OK ( 2.27 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302532 OK ( 3.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-4-3 (175 of 273) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-rtp-2 (178 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.03 sec) c_17_rutile.inp - OK ( 0.07 sec) c_17_sCrFe.inp - OK ( 0.10 sec) c_17_SeTl.inp - OK ( 0.05 sec) c_17_Si2U3.inp - OK ( 0.05 sec) c_17_SiU3.inp - OK ( 0.04 sec) c_17_TCC.inp - OK ( 0.06 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.05 sec) c_17_zircon.inp - OK ( 0.07 sec) c_1_AsKSe2.inp - OK ( 0.04 sec) c_1_FeS2.inp - OK ( 0.04 sec) c_21_bainite.inp - OK ( 0.04 sec) c_21_bquartz.inp - OK ( 0.04 sec) c_21_CrSi2.inp - OK ( 0.03 sec) c_21_Mg2Ni.inp - OK ( 0.06 sec) c_22_Al5C3N.inp - OK ( 0.05 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.04 sec) c_22_moissanite6.inp - OK ( 0.04 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.04 sec) c_23_Fe2P.inp - OK ( 0.04 sec) c_23_KAgCN2.inp - OK ( 0.07 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.05 sec) c_24_AlCCr2.inp - OK ( 0.04 sec) c_24_AlN3Ti4.inp - OK ( 0.07 sec) c_24_AsTi.inp - OK ( 0.04 sec) c_24_BNk.inp - OK ( 0.03 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.08 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.04 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.06 sec) c_24_graphite.inp - OK ( 0.05 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.04 sec) c_24_lavesC14.inp - OK ( 0.06 sec) c_24_lavesC36.inp - OK ( 0.06 sec) c_24_Li3N.inp - OK ( 0.03 sec) c_24_LiBC.inp - OK ( 0.05 sec) c_24_londsalite.inp - OK ( 0.04 sec) c_24_MoS2.inp - OK ( 0.04 sec) c_24_Na3As.inp - OK ( 0.06 sec) c_24_Ni3Sn.inp - OK ( 0.05 sec) c_24_NiAs.inp - OK ( 0.04 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.05 sec) c_24_W2B5.inp - OK ( 0.06 sec) c_25_AgAuSe.inp - OK ( 0.04 sec) c_25_AlPS4.inp - OK ( 0.03 sec) c_25_BaS3.inp - OK ( 0.04 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.03 sec) c_27_aS.inp - OK ( 0.07 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.11 sec) c_27_CaCl2.inp - OK ( 0.03 sec) c_27_CaTiO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sym-2 (168 of 273) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-6-3 (179 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.03 sec) c_8_Fe2P.inp - OK ( 0.04 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.03 sec) c_9_LiNbO3.inp - OK ( 0.05 sec) c_9_moissanite.inp - OK ( 0.03 sec) c_9_NiS.inp - OK ( 0.03 sec) c_s24_CrCl3.inp - OK ( 0.06 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.01 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.03 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.01 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.01 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.01 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.03 sec) G_C8.inp - OK ( 0.02 sec) G_C8v.inp - OK ( 0.01 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.01 sec) G_D3h.inp - OK ( 0.02 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.02 sec) G_D7h.inp - OK ( 0.01 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.01 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.04 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.02 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sym-5 (170 of 273) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-15 (180 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733577340751 OK ( 7.66 sec) test_pexsi.inp -103.006481136741243 OK ( 3.73 sec) test_entropic_pexsi.inp -31.161826985043380 OK ( 10.95 sec) rho_mixing_pexsi.inp -43.839713739186386 OK ( 18.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-pexsi (172 of 273) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hybrid-2 (181 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 0.54 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 0.52 sec) water_3_dist.inp -0.146090953012E-03 OK ( 0.55 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.18 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 0.54 sec) ethene.inp 0.300193181240E-02 OK ( 0.32 sec) butane.inp 0.465913117368E-01 OK ( 0.88 sec) deca_ala.inp -0.103615090453E+01 OK ( 1.69 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.32 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.43 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.27 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.26 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.19 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.23 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.15 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.13 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.24 sec) h2po4.inp -0.793833783008E+01 OK ( 0.39 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.32 sec) multi_frag.inp -0.417322869047E+01 OK ( 2.75 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 1.94 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.10 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469678E+03 OK ( 0.10 sec) argon_msst_damped.inp 0.393987889376E+03 OK ( 0.10 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-2021-03-06_19-58-40/tests/Fist/regtest-1-2 (176 of 273) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dm-ls-scf-2 (182 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.06 sec) c_10_Al3Ni2.inp - OK ( 0.03 sec) c_10_aSm.inp - OK ( 0.04 sec) c_10_BaPtSb.inp - OK ( 0.03 sec) c_10_bB.inp - OK ( 0.38 sec) c_10_Bi2Te3.inp - OK ( 0.03 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.04 sec) c_10_caswellsiverite.inp - OK ( 0.04 sec) c_10_Fe7W6.inp - OK ( 0.06 sec) c_10_H3Ho.inp - OK ( 0.07 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.05 sec) c_10_Mo2B5.inp - OK ( 0.05 sec) c_10_omega.inp - OK ( 0.04 sec) c_10_WC.inp - OK ( 0.03 sec) c_12_Al2CdS4.inp - OK ( 0.03 sec) c_12_BPO4.inp - OK ( 0.04 sec) c_13_MoNi4.inp - OK ( 0.03 sec) c_13_PdS.inp - OK ( 0.04 sec) c_13_Te4Ti5.inp - OK ( 0.03 sec) c_14_cristaobalite.inp - OK ( 0.05 sec) c_14_keatite.inp - OK ( 0.09 sec) c_14_ST12.inp - OK ( 0.04 sec) c_15_BaS3.inp - OK ( 0.03 sec) c_15_chalcopyrite.inp - OK ( 0.04 sec) c_15_PZT.inp - OK ( 0.03 sec) c_15_stannite.inp - OK ( 0.03 sec) c_17_Al2Cu.inp - OK ( 0.04 sec) c_17_Al3Ti.inp - OK ( 0.03 sec) c_17_Al3Zr.inp - OK ( 0.04 sec) c_17_Al4Ba.inp - OK ( 0.05 sec) c_17_anatase.inp - OK ( 0.05 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.06 sec) c_17_AuCu.inp - OK ( 0.02 sec) c_17_B50.inp - OK ( 0.16 sec) c_17_bBeO.inp - OK ( 0.06 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.05 sec) c_17_bU.inp - OK ( 0.08 sec) c_17_Cu2Sb.inp - OK ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.07 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.03 sec) c_17_In2S3.inp - OK ( 0.09 sec) c_17_In.inp - OK ( 0.04 sec) c_17_Ir3Si.inp - OK ( 0.04 sec) c_17_Mn12Th.inp - OK ( 0.08 sec) c_17_Mn3O4.inp - OK ( 0.07 sec) c_17_MoB.inp - OK ( 0.05 sec) c_17_MoSi2.inp - OK ( 0.04 sec) c_17_N2.inp - OK ( 0.06 sec) c_17_NbNi8.inp - OK ( 0.05 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sym-1 (173 of 273) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-4-2 (183 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137080896 OK ( 2.84 sec) si8_lsd_broy_wc_list.inp 992.1693044803 OK ( 2.70 sec) si8_lsd_broy_wc_list_rst.inp 991.9475822856 OK ( 2.74 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 2.51 sec) c8_kerker.inp -44.11857062837738 OK ( 0.63 sec) c8_pmix.inp -43.56688833744248 OK ( 0.68 sec) c8_pmix_gapw.inp -41.11266625407774 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-6-3 (179 of 273) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/DFTB/regtest-nonscc (184 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 0.89 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.38 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.03 sec) H2-rtp_CN.inp -0.90223968344468 OK ( 0.97 sec) H2-rtp_ETRS_PADE.inp -0.90223968349592 OK ( 0.92 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.07 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.49 sec) H2-rtp_restart.inp -0.90223968349592 OK ( 0.94 sec) H2-rtp_restart-1.inp -0.90223968361438 OK ( 0.39 sec) H2-rtp-efield.inp -0.82968796540246 OK ( 1.38 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 1.74 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 1.79 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 1.92 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349551 OK ( 0.99 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468545 OK ( 3.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-rtp-2 (178 of 273) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-2 (185 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.34 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.52 sec) H+.inp 0.016349647995117 OK ( 0.24 sec) ef.inp 0.000237442973528 OK ( 0.01 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.18 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896628 OK ( 0.04 sec) multipole_charge_check.inp -15.287641646632421 OK ( 0.04 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603410 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.79 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.31 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.31 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717490 OK ( 1.77 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.71 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.52 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 3.69 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104959 OK ( 2.46 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.17 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.17 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-1-3 (177 of 273) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest-4 (186 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581152 OK ( 1.76 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728325 OK ( 2.57 sec) CH3-hybrid-handh-lsd.inp -39.50416074421396 OK ( 2.24 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535587 OK ( 2.53 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303240 OK ( 2.17 sec) NE-hybrid-HSE03-lda.inp -128.91384797313995 OK ( 2.19 sec) NE-hybrid-HSE06-lda.inp -128.80112152310477 OK ( 2.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hybrid-2 (181 of 273) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nmr-5 (187 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.25 sec) HeH-cdft-newton-fd1backward.inp -2.80099283562308 OK ( 1.12 sec) HeH-cdft-newton-fd2.inp -2.71319914079238 OK ( 1.50 sec) HeH-cdft-newton-fd1central.inp -2.76357271214318 OK ( 1.54 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852865420755 OK ( 3.85 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516554 OK ( 0.87 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831921021 OK ( 4.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-4-2 (183 of 273) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-shell-pol (188 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977762 OK ( 0.39 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 1.16 sec) ace_ala_nme_pm6_02.inp -67.527159993653186 OK ( 1.41 sec) ace_ala_nme_pm6_03.inp -67.527159993653186 OK ( 1.38 sec) ace_ala_nme_pm6_04.inp -67.527160019356870 OK ( 0.89 sec) ace_ala_nme_pm6_05.inp -67.527160019356870 OK ( 0.96 sec) ace_ala_nme_pm6_06.inp -67.527160019356870 OK ( 1.03 sec) ace_ala_nme_pm6_07.inp -67.527159822622707 OK ( 1.23 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 1.26 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 1.33 sec) ace_ala_nme_pm6_10.inp -67.527164714464789 OK ( 1.02 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 0.94 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 0.91 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.27 sec) H2O-32-dftb-ls-5.inp -65.156508922082025 OK ( 0.38 sec) H2O-32-dftb-ls-6.inp -65.156509160977762 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dm-ls-scf-2 (182 of 273) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-stress (189 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.25 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.24 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.29 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.38 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.33 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.25 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.27 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.28 sec) fixed_points.inp 17.200199874623529 OK ( 0.01 sec) mtd_test0.inp -0.752844452889E-02 OK ( 5.79 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 5.03 sec) mtd_test0_cuthill.inp -0.876148634962E-02 OK ( 5.83 sec) mtd_test0_hillslow.inp -0.975271933341E-02 OK ( 6.66 sec) mtd_test0_cuthillslow.inp -0.980794744891E-02 OK ( 6.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-15 (180 of 273) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hirshfeld (190 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.10 sec) ch2o-2.inp -5.82159061359820 OK ( 0.18 sec) ch2o-3.inp -5.81373413468792 OK ( 0.19 sec) ch2o-r.inp -5.81373413468792 OK ( 0.17 sec) h2-1.inp -0.70875565358819 OK ( 0.04 sec) h2-2.inp -0.70875565358819 OK ( 0.04 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969308 OK ( 0.10 sec) h2o-32_1.inp -131.08636939008778 OK ( 0.58 sec) h2o-32_2.inp -131.07999691054360 OK ( 0.56 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.39 sec) h2o-32_4.inp -131.07520911521178 OK ( 2.69 sec) MoS.inp -2.99616182900092 OK ( 0.21 sec) n2.inp -4.86560729572791 OK ( 0.88 sec) s2.inp -4.83731808711857 OK ( 0.20 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.08 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.23 sec) h2o-32_atprop.inp -131.08636939008778 OK ( 0.51 sec) co2_1.inp -8.55586246566686 OK ( 0.07 sec) co2_2.inp -8.55586246566686 OK ( 0.07 sec) co2_3.inp -8.55586246566686 OK ( 0.07 sec) si_kp1.inp -10.06358203475392 OK ( 1.09 sec) si_kp2.inp - OK ( 5.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/DFTB/regtest-nonscc (184 of 273) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-image (191 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429539021 OK ( 6.22 sec) input_shell.inp -178.836492433099863 OK ( 6.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-shell-pol (188 of 273) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/NEB/regtest-4 (192 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.05 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.29 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.83 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.45 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 6.38 sec) o2-gapw-uks-4.inp 0.766189E+03 OK ( 4.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nmr-5 (187 of 273) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-meta (193 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest-4 4ring1.inp -596.99320477301683 OK ( 2.44 sec) 4ring2.inp -596.99253713254063 OK ( 2.63 sec) 5ring1.inp -747.21035426294179 OK ( 2.03 sec) 5ring2.inp -747.21035426294134 OK ( 2.37 sec) 5ring3.inp -747.20965558443322 OK ( 2.16 sec) 6ring1.inp -896.90110401255436 OK ( 2.40 sec) 6ring2.inp -896.90118006226942 OK ( 2.22 sec) 6ring3.inp -896.90058084917302 OK ( 2.30 sec) 6ring4.inp -896.90057395787517 OK ( 2.31 sec) 6ring5.inp -896.90289350254488 OK ( 2.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest-4 (186 of 273) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mp2-2 (194 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.22 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.26 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.22 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.09 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.08 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.09 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.09 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.09 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.23 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.09 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.31 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.08 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.08 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.18 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.39 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.38 sec) sod.inp 0.119421504330E+02 OK ( 0.25 sec) sod2.inp 0.119421504330E+02 OK ( 0.25 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.71 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.76 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.31 sec) H2O-ST_debug.inp 0.000001978196 OK ( 2.18 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.35 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.34 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 2.04 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 2.06 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-2 (185 of 273) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ot-refine-2 (195 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976331 OK ( 2.77 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976303 OK ( 3.01 sec) Cu-H2-qmmm-image-2.inp -1.15440438005069 OK ( 2.72 sec) Cu-H2-qmmm-image-3.inp -1.11673069976321 OK ( 4.35 sec) Cu-H2-qmmm-image-4.inp -1.11520145054564 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-image (191 of 273) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-2-1 (196 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 0.30 sec) htest_2.inp -17.14603641519601 OK ( 0.36 sec) htest_3.inp -17.14603641519600 OK ( 0.39 sec) htest_4.inp -17.14603641519600 OK ( 0.36 sec) htest_5.inp -17.14603641519600 OK ( 0.31 sec) htest_6.inp -17.14603641519600 OK ( 0.47 sec) htest_7.inp -17.13771713041176 OK ( 0.40 sec) htest_8.inp -17.13771713041177 OK ( 0.37 sec) htest_9.inp -17.13771713041177 OK ( 0.44 sec) hlsd_1.inp -16.81101156813313 OK ( 0.60 sec) hlsd_2.inp -16.81101156813313 OK ( 0.87 sec) hlsd_3.inp -16.81101156813313 OK ( 0.53 sec) hlsd_4.inp -16.81101156813313 OK ( 0.53 sec) hlsd_5.inp -16.81101156813313 OK ( 0.84 sec) hlsd_6.inp -16.80070757658131 OK ( 0.70 sec) hlsd_7.inp -16.80070757658131 OK ( 0.67 sec) hlsd_8.inp -16.80070757658130 OK ( 0.91 sec) hlsd_9.inp -16.80070757658130 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hirshfeld (190 of 273) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dft-vdw-corr-1 (197 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260896 OK ( 2.08 sec) 2gly_IT-NEB-CV.inp -1.78745287538773 OK ( 3.52 sec) 2gly_IT-NEB-CV-res.inp -1.79824935498183 OK ( 1.44 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294975662 OK ( 4.74 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84502262745582 OK ( 4.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/NEB/regtest-4 (192 of 273) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/DFTB/regtest (198 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316851E-02 OK ( 1.66 sec) LiH-stress-lda-uks.inp -5.41331233598E-02 OK ( 2.38 sec) LiH-stress-pbe-rks.inp 3.10592428840E-01 OK ( 2.26 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 3.85 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 1.98 sec) SiC-stress-tpss.inp 1.33145056113E+00 OK ( 10.47 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490020E-01 OK ( 3.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-stress (189 of 273) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/xTB/regtest (199 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 10.97 sec) acid_water_meta.inp -79.84585655597118 OK ( 2.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-meta (193 of 273) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-9 (200 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612494370 OK ( 8.03 sec) H2O-02.inp -17.157097357546622 OK ( 6.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mp2-2 (194 of 273) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-gapw (201 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 3.29 sec) H2-vib_tc.inp -5.75138548 OK ( 2.98 sec) H2O-2.inp -17.14619644944921 OK ( 0.67 sec) H2O-3.inp -17.14553123442888 OK ( 0.72 sec) H2O-4.inp -17.14677584577017 OK ( 0.67 sec) ZrO.inp -62.20561057734425 OK ( 0.51 sec) Ar-12.inp -21.04251999575884 OK ( 0.56 sec) Ar-13.inp -21.12624107439687 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-2-1 (196 of 273) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-4-1 (202 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669218 OK ( 0.26 sec) h2o_ot_chol_diis_1.inp -17.13847256795216 OK ( 0.32 sec) h2o_ot_lwdn_1.inp -17.09607220197874 OK ( 0.26 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601363 OK ( 0.27 sec) o2_ot_chol_1.inp -31.70785812512632 OK ( 0.37 sec) o2_ot_chol_diis_1.inp -31.82229826058809 OK ( 0.41 sec) o2_ot_lwdn_1.inp -31.70373819277471 OK ( 0.36 sec) o2_ot_lwdn_diis_1.inp -31.81621403029275 OK ( 0.44 sec) h2o_ot_precond_2.inp -15.99989407904096 OK ( 0.13 sec) h2o_ot_precond_3.inp -15.99989407904095 OK ( 0.14 sec) h2o_ot_precond_5.inp -15.99918948167226 OK ( 0.17 sec) h2o_ot_precond_6.inp -15.99918948167226 OK ( 0.18 sec) h2o_ot_precond_7.inp -15.97103079420195 OK ( 0.14 sec) h2o_ot_precond_8.inp -15.97103079420195 OK ( 0.14 sec) h2o_ot_precond_10.inp -16.03148125390916 OK ( 0.19 sec) h2o_ot_precond_11.inp -16.03148125390916 OK ( 0.12 sec) no_ot_precond_2.inp -24.42342773822943 OK ( 0.18 sec) no_ot_precond_3.inp -24.42342773822943 OK ( 0.24 sec) no_ot_precond_5.inp -24.52785846600651 OK ( 0.21 sec) no_ot_precond_6.inp -24.52785846600651 OK ( 0.24 sec) no_ot_precond_7.inp -24.50843741735982 OK ( 0.28 sec) no_ot_precond_8.inp -24.50843741735982 OK ( 0.23 sec) no_ot_precond_10.inp -24.51330398781546 OK ( 0.23 sec) no_ot_precond_11.inp -24.51330398781546 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ot-refine-2 (195 of 273) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-4 (203 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052113822 OK ( 1.88 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.19 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.09 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.09 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.02 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.25 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.16 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.29 sec) dftd3src1.inp -0.02610167828267 OK ( 2.35 sec) dftd3src2.inp -0.01190472610032 OK ( 5.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dft-vdw-corr-1 (197 of 273) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/TMC/regtest (204 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10530459905854 OK ( 5.08 sec) C2H4_GRRM.inp -13.92453880694727 OK ( 0.32 sec) h2o_GRRM.inp 1465.664690 OK ( 2.16 sec) C2H4_frozen_GRRM.inp -13.92453880694726 OK ( 0.31 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 1.44 sec) C2H4_SCINE.inp -13.13721155240695 OK ( 0.43 sec) h2o_SCINE.inp 1465.664690 OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gpw-9 (200 of 273) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-1-1 (205 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046730767 OK ( 1.40 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 1.63 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475014 OK ( 5.78 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 4.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-gapw (201 of 273) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-chi-1 (206 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.12 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.10 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.13 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.12 sec) epc_1.inp -4.07357205844602 OK ( 0.14 sec) epc_2.inp -4.07355023693330 OK ( 0.14 sec) epc_3.inp -4.10500910796087 OK ( 0.13 sec) epc_4.inp -4.07358020377115 OK ( 0.14 sec) fdeb_1.inp - OK ( 1.48 sec) fdeb_2.inp - OK ( 1.54 sec) fdeb_3.inp - OK ( 1.16 sec) fdeb_4.inp - OK ( 1.76 sec) fdeb_5.inp - OK ( 1.26 sec) fdeb_6.inp - OK ( 1.58 sec) fdeb_7.inp - OK ( 1.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/DFTB/regtest (198 of 273) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-14 (207 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615106 OK ( 1.17 sec) HeH-cdft-secant.inp -2.43380161367025 OK ( 1.90 sec) HeH-cdft-broyden-bt1.inp -2.43247404298151 OK ( 2.90 sec) HeH-cdft-broyden-bt2.inp -2.43226496743132 OK ( 2.71 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270786760793 OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-4-1 (202 of 273) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-10 (208 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.17 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.25 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.19 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.20 sec) epc_1.inp -5.77019903377016 OK ( 0.26 sec) epc_2.inp -5.77017237051011 OK ( 0.16 sec) epc_3.inp -5.77019903377016 OK ( 0.27 sec) epc_4.inp -5.77021119370206 OK ( 0.24 sec) fdeb_1.inp - OK ( 1.55 sec) fdeb_2.inp - OK ( 1.65 sec) fdeb_3.inp - OK ( 1.39 sec) fdeb_4.inp - OK ( 1.56 sec) fdeb_5.inp - OK ( 1.33 sec) fdeb_6.inp - OK ( 1.91 sec) fdeb_7.inp - OK ( 2.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/xTB/regtest (199 of 273) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ot-refine (209 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 1.71 sec) crys_per_qmmm_anal.inp -0.03306937253976 OK ( 1.77 sec) crys_per_qmmm_spln.inp -0.03306936689291 OK ( 1.70 sec) crys_per_qmmm_none.inp -0.08375440741158 OK ( 1.14 sec) acn-qmmm-re.inp -14.78512402427884 OK ( 0.50 sec) acn-conn-1.inp -291.88277947844409 OK ( 1.71 sec) wat_nacl.inp -16.691503876245211 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-4 (203 of 273) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-1 (210 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.02 sec) TMC_1pot_H2ONH4.inp 0.20328768924022111 OK ( 0.09 sec) TMC_prot_reorder.inp 4.7761910846989677 OK ( 0.84 sec) TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.25 sec) TMC_PT.inp 0.55029051152245523 OK ( 0.12 sec) TMC_NPT.inp 4.4183527090890591 OK ( 0.24 sec) TMC_NPT_2pot.inp 4.7682876287348019 OK ( 0.97 sec) TMC_NPT_2pot_2.inp 4.7658426157334572 OK ( 0.72 sec) TMC_NPT_2pot_PT.inp 4.7855708318741783 OK ( 0.71 sec) TMC_sub_box.inp - OK ( 0.72 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.08 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/TMC/regtest (204 of 273) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/SE/regtest_2 (211 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846596344 OK ( 3.50 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104828300334 OK ( 3.92 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932269155 OK ( 2.25 sec) Cubic_RPA_CH3.inp -7.414901056475329 OK ( 4.61 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386952207 OK ( 2.96 sec) RPA_kpoints_H2O.inp -17.384612021186530 OK ( 29.81 sec) RPA_kpoints_H2O_batched.inp -17.384612021219382 OK ( 75.36 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519531 OK ( 8.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-rpa-cubic-scaling (174 of 273) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mp2-1 (212 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.46 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.21 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 5.95 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 5.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-chi-1 (206 of 273) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gapw-2 (213 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623750 OK ( 0.46 sec) h2o_ot_refine_2.inp -17.09533893327908 OK ( 0.52 sec) h2o_ot_refine_diis_1.inp -17.16034285286433 OK ( 0.64 sec) h2o_ot_refine_diis_2.inp -17.13286784415033 OK ( 0.61 sec) o2_ot_refine_1.inp -31.50322326962602 OK ( 0.95 sec) o2_ot_refine_2.inp -31.29867256671338 OK ( 0.88 sec) o2_ot_refine_diis_1.inp -31.68975974949760 OK ( 0.99 sec) o2_ot_refine_diis_2.inp -31.26277230138913 OK ( 0.86 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 0.84 sec) o2_ot_refine_roks.inp -31.23722653728793 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ot-refine (209 of 273) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-2-erf (214 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.17 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 ( 0.07 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.09 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.06 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.06 sec) gmax.inp -0.108299222629E+01 OK ( 0.08 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.09 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.02 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.06 sec) argon.inp -0.211229963864E+00 OK ( 0.84 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.85 sec) water_1.inp 0.374760458659E-02 OK ( 1.05 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 ( 0.15 sec) water_2.inp 0.268336530288E-02 OK ( 0.97 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-1-1 (205 of 273) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-md-lgvregion (215 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668601 OK ( 1.27 sec) water-cdft-1.inp 7.980507208154 OK ( 0.36 sec) water-cdft-2.inp 7.980507208154 OK ( 0.36 sec) water-cdft-3.inp 7.980507208154 OK ( 0.38 sec) water-cdft-4.inp 7.980507208154 OK ( 0.31 sec) water-cdft-5.inp 7.980507208154 OK ( 0.31 sec) water-cdft-6.inp 7.980507208154 OK ( 0.31 sec) water-cdft-9.inp 9.993315307080 OK ( 3.44 sec) water-cdft-7.inp 7.895327942825 OK ( 0.27 sec) water-cdft-8.inp 7.980463707323 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-1 (210 of 273) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-2-swave (216 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.70 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.97 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.67 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.84 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.82 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 1.08 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.04 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.02 sec) opbend_test.inp 3.691532536434223 OK ( 0.05 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 ( 0.03 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 ( 0.04 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 ( 0.02 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-14 (207 of 273) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-8 (217 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.12 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.14 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.10 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.21 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.24 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.18 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.55 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.57 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.50 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.59 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.00 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.34 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.12 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.15 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.56 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.59 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-10 (208 of 273) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-2 (218 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235007081 OK ( 4.64 sec) Li.inp -7.442887463667535 OK ( 6.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mp2-1 (212 of 273) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.85 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.96 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.88 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.80 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.52 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.77 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.64 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.84 sec) Si_tersoff_qmmm.inp -3418.06809308968059 OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/SE/regtest_2 (211 of 273) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-almo-eda (219 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-gauss (220 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994158 OK ( 0.96 sec) NO2-ROKS.inp -203.77833570926865 OK ( 1.77 sec) C-levelshift.inp -37.44694658477960 OK ( 0.90 sec) H2-pbe-restart-run.inp -0.60698327541572 OK ( 2.71 sec) H2-pbe-restart-rerun.inp -0.60698327541578 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-gapw-2 (213 of 273) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest-3-3 (221 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030266 OK ( 0.99 sec) langevin_regions-2.inp -34.29678091854993 OK ( 1.05 sec) langevin_regions-3.inp -34.28350497030242 OK ( 0.99 sec) langevin_regions-4.inp -34.28727330165425 OK ( 0.98 sec) langevin_regions-5.inp -34.36743843099312 OK ( 1.57 sec) langevin_regions-6.inp -34.36335813030892 OK ( 1.66 sec) langevin_regions-7.inp -34.37404120267973 OK ( 1.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-md-lgvregion (215 of 273) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-epr-2 (222 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073053337 OK ( 7.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-almo-eda (219 of 273) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ot-1-vib (223 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 1.99 sec) G87_2.inp -0.145433971013E+01 OK ( 1.98 sec) G96.inp -0.136974966200E+01 OK ( 1.92 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 1.94 sec) water.inp -0.217671791223E-04 OK ( 0.85 sec) water_vel.inp 0.326955141887E-03 OK ( 0.83 sec) water_2.inp 0.210987116850E-02 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-8 (217 of 273) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-elpa-qr (224 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.11 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.41 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.34 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.31 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.37 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.34 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.29 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.43 sec) HeH-cdft-5.inp 0.1451730892984 OK ( 0.62 sec) HeH-cdft-6.inp 0.1451730892984 OK ( 0.64 sec) HeH-cdft-7.inp 0.1451730892984 OK ( 0.55 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.29 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-2 (218 of 273) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-all-electron (225 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796132 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061195513 OK ( 0.20 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560861445 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633615 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229930 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653133 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584141 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178052 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069125533 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474164520 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554817 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093019 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456138502 OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773295 OK ( 1.67 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146000 OK ( 1.64 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718381622 OK ( 1.82 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630966 OK ( 2.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-2-erf (214 of 273) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hybrid-1 (226 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130154 OK ( 0.18 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329366 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429832 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754744067 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733210 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723888 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301399 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786990624 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974049 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888067 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760113 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635716511 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531944 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491299 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616842 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601990 OK ( 0.79 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799044 OK ( 4.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-2-swave (216 of 273) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/FARMING/regtest-1 (227 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880781 OK ( 2.11 sec) wfn_ex2.inp -636.12635360967511 OK ( 2.02 sec) wfn_ex3.inp -636.12635356502892 OK ( 2.15 sec) wfn_ex4.inp -636.12635359100113 OK ( 2.49 sec) H2O-4.inp -636.04298707892906 OK ( 3.52 sec) LiH.inp 1.04528094398E+01 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest-3-3 (221 of 273) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/TMC/regtest_ana_post_proc (228 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-gauss (220 of 273) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/FE/regtest-1 (229 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519604 OK ( 2.21 sec) si128-elpa-qr.inp 0.24150048519604 OK ( 2.30 sec) si128-elpa-qr-unsafe.inp 0.24150048519604 OK ( 2.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-elpa-qr (224 of 273) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-9 (230 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.09 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 1.36 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 3.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-all-electron (225 of 273) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ot-refine-3 (231 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 7.89 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.56 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-epr-2 (222 of 273) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-11 (232 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.42 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.08 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.08 sec) TMC_ana_dip_cl.inp - OK ( 0.07 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.07 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.09 sec) TMC_ana_extend_trajectory.inp - OK ( 0.39 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/TMC/regtest_ana_post_proc (228 of 273) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-as (233 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088585 OK ( 1.87 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104164 OK ( 1.61 sec) H2O-hybrid-pbe0.inp -76.31995335312678 OK ( 1.94 sec) H2O-hybrid-b3lyp.inp -76.37338940401862 OK ( 1.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hybrid-1 (226 of 273) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-rtp-1 (234 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 2.66 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 2.48 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 2.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/FE/regtest-1 (229 of 273) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-13 (235 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.13 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.19 sec) vib-mixed.inp 2160.693948 OK ( 2.81 sec) dip-mixed.inp -17.248506334912946 OK ( 0.81 sec) vib-int-mixed.inp 2284.489403 OK ( 12.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ot-1-vib (223 of 273) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nmr-3 (236 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.03 sec) farming-2.inp - OK ( 0.91 sec) farming-3.inp - OK ( 0.52 sec) farming-4.inp - OK ( 1.05 sec) farming-5.inp - OK ( 1.08 sec) farming-6.inp - OK ( 0.39 sec) farming-7.inp - OK ( 0.77 sec) farming-8.inp - OK ( 0.79 sec) farming-9.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/FARMING/regtest-1 (227 of 273) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/NEB/regtest-2 (237 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.17 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.36 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.18 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.18 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 ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-9 (230 of 273) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-as h2o.inp -17.12434837130643 OK ( 1.15 sec) be.inp -14.49107600944335 OK ( 4.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-as (233 of 273) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-3-1 (238 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mom-1 (239 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683765 OK ( 0.40 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683766 OK ( 0.37 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232890 OK ( 0.63 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232890 OK ( 0.65 sec) h2o_ot_refine_3.inp -17.08884672065215 OK ( 0.27 sec) h2o_ot_refine_4.inp -17.11857283464192 OK ( 0.22 sec) o2_ot_refine_3.inp -31.60858514413055 OK ( 0.44 sec) o2_ot_refine_4.inp -31.58768162895353 OK ( 0.39 sec) h2o_ot_precond_1.inp -16.05766867329449 OK ( 0.17 sec) h2o_ot_precond_2.inp -16.06790080254981 OK ( 0.15 sec) h2o_ot_precond_3.inp -16.02559849783377 OK ( 0.15 sec) h2o_ot_precond_4.inp -15.85782186391539 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ot-refine-3 (231 of 273) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/NEB/regtest-1 (240 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.21 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.25 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 ( 0.21 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.21 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.15 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.18 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.18 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-11 (232 of 273) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-pao-3 (241 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564926 OK ( 1.31 sec) H2plus-rtp-1.inp -0.52809706564926 OK ( 0.63 sec) H2-rtp.inp -0.90223968349592 OK ( 0.88 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.19 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.77 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-rtp-1 (234 of 273) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/optimize_input/regtest-1 (242 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 3.58 sec) check_ex_14.inp 0.005020140884419 OK ( 0.07 sec) test_ex_14.inp 0.005020140884419 OK ( 0.07 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.04 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 ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-13 (235 of 273) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-spin-spin-1 (243 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 4.21 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.27 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nmr-3 (236 of 273) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-properties/resp (244 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.06 sec) 2gly_DIIS-NEB.inp -2.62726002521103 OK ( 1.00 sec) 2gly_DIIS-SD-NEB.inp -0.92697352471839 OK ( 0.74 sec) 2gly_DIIS-SD-2.inp -1.06490775360939 OK ( 1.00 sec) 2gly_DIIS-DNEB.inp -1.91989337360658 OK ( 1.02 sec) 2gly_DIIS-SM.inp 1.75820641299355 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/NEB/regtest-2 (237 of 273) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nmr-2 (245 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615106 OK ( 1.09 sec) HeH-cdft-state-1.inp 0.048406444539 OK ( 1.55 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 1.73 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573006 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-cdft-3-1 (238 of 273) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest-3-1 (246 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775245 OK ( 0.99 sec) 2gly_CI-NEB.inp -0.18925537289844 OK ( 0.91 sec) 2gly_EB-NEB.inp 49.27319370383506 OK ( 1.10 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/NEB/regtest-1 (240 of 273) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-field (247 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.09 sec) driver.inp 0.1072347063760515E+03 OK ( 0.43 sec) driver-restart.inp 0.1076965059321594E+03 OK ( 0.91 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/optimize_input/regtest-1 (242 of 273) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/FE/regtest-3 (248 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153418 OK ( 0.52 sec) He_pao_initguess_exp.inp -2.888972913350860 OK ( 0.35 sec) He_pao_initguess_fock.inp -2.888972913350860 OK ( 0.27 sec) He_pao_initguess_rotinv.inp -2.888972913350860 OK ( 0.28 sec) He_pao_initguess_gth.inp -2.888972913350860 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-pao-3 (241 of 273) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-optbas (249 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418281 OK ( 0.60 sec) h2o_pbe_mom_s1.inp -16.95846444426306 OK ( 0.57 sec) h2o_pbe_mom_s2.inp -16.85959056543659 OK ( 0.62 sec) h2o_pbe_mom_s3.inp -16.81975343065712 OK ( 0.52 sec) h2o_pbe_t1.inp -16.96729857610821 OK ( 0.72 sec) h2o_pbe_mom_t2.inp -16.87080862224991 OK ( 0.53 sec) h2o_pbe_mom_t3.inp -16.82720533371030 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-mom-1 (239 of 273) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-elpa (250 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-elpa H2O-6.inp -17.14603641519600 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-elpa (250 of 273) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-linearscaling (251 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-field efield.inp - OK ( 0.20 sec) dfield.inp - OK ( 0.11 sec) efield_md.inp 0.374760458659E-02 OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-field (247 of 273) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SWARM/regtest-glbopt-1 (252 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 1.72 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/FE/regtest-3 (248 of 273) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/TAMC/regtest (253 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.18 sec) H-0.inp -0.319258384771667 OK ( 0.06 sec) H2-0.inp -0.993280881213762 OK ( 0.21 sec) H2.inp -0.037305167769230 OK ( 0.11 sec) H2O-MNDO.inp -12.913048351744969 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SE/regtest-3-1 (246 of 273) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS (254 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845318 OK ( 0.66 sec) opt-1.inp -.46916008E+03 OK ( 2.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-optbas (249 of 273) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.31 sec) CH3OH_periodic.inp 2.456029 OK ( 0.33 sec) graphite.inp -1.073313 OK ( 0.92 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.34 sec) graphite_REPEAT.inp 0.006058 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-properties/resp (244 of 273) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/NEB/regtest-3 (255 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-lsroks (256 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.41 sec) w3-filter.inp -51.14051793253749 OK ( 0.80 sec) w3-filter-2.inp -78.30555080313488 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-linearscaling (251 of 273) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-lrigpw (257 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 5.34 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nmr-2 (245 of 273) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/FE/regtest-2 (258 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.83 sec) ch4-gapw-issc-2.inp 0.1124132863261974E+01 OK ( 0.99 sec) no-gapw-issc-1.inp 0.2411285287449716E+03 OK ( 1.20 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.35 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.83 sec) he-polar-1.inp 0.136258E+02 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-spin-spin-1 (243 of 273) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-fftw (259 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-lsroks O2.inp -31.43642997434295 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-lsroks (256 of 273) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-quip (260 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.33 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.21 sec) LJ10_mincrawl_1.inp -0.28422204E-01 OK ( 1.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/SWARM/regtest-glbopt-1 (252 of 273) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/ATOM/regtest-libxc (261 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097135 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QMMM/QS/regtest-lrigpw (257 of 273) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-plumed2 (262 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-quip (260 of 273) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983233 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-fftw (259 of 273) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sto (263 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.75 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/NEB/regtest-3 (255 of 273) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS C.inp -5.33863059845552 OK ( 3.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS (254 of 273) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ri-laplace-mp2-cubic (264 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dm-ls-scf-4 (265 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-almo-trustr (266 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/TAMC/regtest dimer.inp -31.336010778086766 OK ( 3.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/TAMC/regtest (253 of 273) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/FE/regtest-2 (258 of 273) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nlmo (267 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-plumed2 (262 of 273) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hfx-ri (268 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-gal19 (269 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.02 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/ATOM/regtest-libxc (261 of 273) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/NNP/regtest-1 (270 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171420 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-gal19 (269 of 273) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-as-1 (271 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sto H2O_t1.inp -75.65968909944738 OK ( 2.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-sto (263 of 273) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-spgr (272 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-spgr copper.inp 225 OK ( 0.97 sec) quartz.inp 154 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-spgr (272 of 273) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-spgr (273 of 273) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-spgr zro.inp 14 OK ( 0.11 sec) zro_print_atoms.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/Fist/regtest-spgr (273 of 273) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 7.68 sec) Si-nlmos.inp 118.5296581662 OK ( 7.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-nlmo (267 of 273) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086719990 OK ( 5.35 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964943450 OK ( 6.72 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964943446 OK ( 6.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-ri-laplace-mp2-cubic (264 of 273) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705910469 OK ( 0.54 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705910469 OK ( 0.52 sec) H2O-dft-ls-PROOT3.inp -17.031737715858100 OK ( 0.53 sec) H2O-dft-ls-PROOT4.inp -17.031737702676043 OK ( 0.60 sec) H2O-dft-ls-PROOT5.inp -17.031737600350329 OK ( 0.45 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154345 OK ( 0.48 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154345 OK ( 0.55 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154342 OK ( 0.58 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154267 OK ( 0.60 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706160786 OK ( 0.67 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705910469 OK ( 0.65 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705910466 OK ( 0.61 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154345 OK ( 0.57 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154342 OK ( 0.45 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154342 OK ( 0.45 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154342 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-dm-ls-scf-4 (265 of 273) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 3.06 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.30 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 3.26 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 16.54 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 2.75 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 2.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/NNP/regtest-1 (270 of 273) done in 34.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725782842 OK ( 6.23 sec) FHchain-dogleg.inp -99.282984855903976 OK ( 16.20 sec) water-ionic-md-cauchy.inp -33.942337065602921 OK ( 2.56 sec) ice-block-diag-trustr.inp -137.557304501038260 OK ( 8.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-almo-trustr (266 of 273) done in 37.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524358869 OK ( 3.37 sec) H2O-hfx-identity.inp -75.70775582867586 OK ( 3.91 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303456311 OK ( 8.37 sec) H2O-hybrid-b3lyp.inp -76.15358900493773 OK ( 0.81 sec) CH-hfx-ri-mo.inp -37.91967383839985 OK ( 0.79 sec) CH-hfx-ri-rho.inp -38.26006228356208 OK ( 5.12 sec) CH3-ADMM.inp -7.36918928538468 OK ( 3.19 sec) CH3-hfx-converged.inp -7.21317273070035 OK ( 9.40 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949220985 OK ( 10.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-hfx-ri (268 of 273) done in 53.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947358 OK ( 2.38 sec) h2_gapw_2-2.inp 4.08762365 OK ( 2.43 sec) h2_gapw_2-3.inp -1.12703481947358 OK ( 2.85 sec) h2_gapw_2-3.inp 6.34129968 OK ( 2.68 sec) h2_gapw_2-4.inp -1.12703481947358 OK ( 2.82 sec) h2_gapw_2-4.inp 10.57997133 OK ( 2.21 sec) h2_gapw_pp_2-2.inp -1.12609343153655 OK ( 1.75 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 1.74 sec) h2_gapw_pp_2-3.inp -1.12609343153655 OK ( 1.96 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 1.93 sec) h2_gapw_pp_2-4.inp -1.12609343153655 OK ( 2.06 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 1.99 sec) h2_gpw_pp_2-2.inp -1.12622646044780 OK ( 1.44 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 1.42 sec) h2_gpw_pp_2-3.inp -1.12622646044780 OK ( 1.52 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 1.51 sec) h2_gpw_pp_2-4.inp -1.12622646044779 OK ( 1.83 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 1.79 sec) h2o_gapw_2-2.inp -76.01197041050612 OK ( 2.20 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 2.16 sec) ch2_gapw_2-3.inp -38.91914381184120 OK ( 3.65 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 3.63 sec) ch2_gapw_pp_2-3.inp -6.51646227467055 OK ( 3.80 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 3.83 sec) ch2_gpw_pp_2-3.inp -6.51682932586237 OK ( 3.50 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 3.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/tests/QS/regtest-as-1 (271 of 273) done in 80.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-03-06_19-58-40 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=75.36, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=24.606600000000064, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=16.134199999999996, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=9.39, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=6.377000000000003, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=3.53, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3444 Total number of tests 3444 GREPME 0 0 3444 0 3444 X Summary: correct: 3444 / 3444; 24min Status: OK -------------------------------------------------------------------------- Regtest took 1460.00 seconds. -------------------------------------------------------------------------- Sat Mar 6 20:22:59 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-03-06 20:22:59+00:00