StartDate: 2020-09-19 22:23:52+00:00 CpuId: 32x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: 4ce1476d1f83614fefa1252d0f999b9c8796171b CommitTime: 2020-09-19 23:26:29 +0200 CommitAuthor: Ole Schütt CommitSubject: grid: Check floating point exceptions in grid_collocate_replay 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: 4ce1476d1f83614fefa1252d0f999b9c8796171b CommitTime: 2020-09-19 23:26:29 +0200 CommitAuthor: Ole Schütt CommitSubject: grid: Check floating point exceptions in grid_collocate_replay ========== Cleaning Build Cache ========== Discovering programs ... rm -rf /workspace/cp2k/obj/precommit rm -rf /workspace/cp2k/obj/prettified rm -rf /workspace/cp2k/obj/doxified rm -rf /workspace/cp2k/regtesting/local/ssmp/TEST-* rm -rf /workspace/cp2k/regtesting/local/ssmp/LAST-* rm -rf /workspace/cp2k/exe /workspace/cp2k/obj /workspace/cp2k/lib /workspace/cp2k/regtesting ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 51 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 19 Sep 2020 10:35:16 PM UTC configuration: local-psmp regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16 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: 4ce1476d1f83614fefa1252d0f999b9c8796171b Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: d2dfe6e25efde255f72ac27f542124b69c7af1c2 CommitTime: 2020-09-19 23:26:29 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: grid: Check floating point exceptions in grid_collocate_replay --------------------------- 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__PLUMED2 -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__SPFFT -D__SIRIUS # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -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-4.0.4/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-4.3.4/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-2020.05.001/include/elpa_openmp-2020.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/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-1.15.1/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.12/include' -I/opt/cp2k-toolchain/install/sirius-7.0.0/include -std=c99 -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-4.0.4/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-4.3.4/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-2020.05.001/include/elpa_openmp-2020.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/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-1.15.1/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.12/include' -I/opt/cp2k-toolchain/install/sirius-7.0.0/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openmpi-4.0.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openmpi-4.0.4/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-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.1/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-2020.05.001/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2020.05.001/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/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/plumed-2.6.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.6.1/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/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-1.15.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.15.1/lib' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.12/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.12/lib' -L'/opt/cp2k-toolchain/install/sirius-7.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.0.0/lib' LIBS = -lsirius -lspfft -lsymspg -lvdwxc -lhdf5 -lhdf5_hl -lgsl -lgslcblas -lplumed -ldl -lstdc++ -lz -ldl -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lcosma_pxgemm -lcosma -lgrid2grid -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lopenblas -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 3.8.2 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc17 (Development Version) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=psmp (make output is written to /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/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 (0x00007fff4fbe8000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.12/lib/libspfft.so.0 (0x00007fc477c02000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.15.1/lib/libsymspg.so.1 (0x00007fc477bb1000) libhdf5.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5.so.200 (0x00007fc4776bb000) libhdf5_hl.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5_hl.so.200 (0x00007fc477695000) libgsl.so.25 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgsl.so.25 (0x00007fc4773da000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgslcblas.so.0 (0x00007fc47739d000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.6.1/lib/libplumed.so (0x00007fc477394000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fc477388000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libstdc++.so.6 (0x00007fc4771b3000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007fc477197000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fc477174000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007fc47715d000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007fc476f3b000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007fc476f31000) libmpi.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.4/lib/libmpi.so.40 (0x00007fc476e1c000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.10/lib/libopenblas.so.0 (0x00007fc47629f000) libmpi_usempif08.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.4/lib/libmpi_usempif08.so.40 (0x00007fc476267000) libmpi_usempi_ignore_tkr.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.4/lib/libmpi_usempi_ignore_tkr.so.40 (0x00007fc47625a000) libmpi_mpifh.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.4/lib/libmpi_mpifh.so.40 (0x00007fc4761f0000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgfortran.so.5 (0x00007fc475f35000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fc475de6000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgomp.so.1 (0x00007fc475da5000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgcc_s.so.1 (0x00007fc475d8b000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libquadmath.so.0 (0x00007fc475d42000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fc475b50000) /lib64/ld-linux-x86-64.so.2 (0x00007fc477c3a000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.6.1/lib/libplumedKernel.so (0x00007fc47535d000) libopen-rte.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.4/lib/libopen-rte.so.40 (0x00007fc4752a7000) libopen-pal.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.4/lib/libopen-pal.so.40 (0x00007fc4751ae000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007fc4751a3000) libutil.so.1 => /lib/x86_64-linux-gnu/libutil.so.1 (0x00007fc47519e000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack quip smm_dnn smm xsmm plumed2 spglib sirius Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/test/UNIT/parallel_rng_types_unittest (1 of 265) Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/test/UNIT/libcp2k_unittest (2 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/UNIT/parallel_rng_types_unittest (1 of 265) done in 2.00 sec Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/test/UNIT/grid_collocate_unittest (3 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-corr_dipm (4 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-admm-gapw (5 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/UNIT/grid_collocate_unittest (3 of 265) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-rs-dhft (6 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/UNIT/libcp2k_unittest (2 of 265) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sos-mp2-lr (7 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-rpa-lr (8 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mp2-lr (9 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-xastdp (10 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-negf (11 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144191 OK ( 5.49 sec) H2O-srLDAlrMP2.inp -14.953293495364484 OK ( 4.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-rs-dhft (6 of 265) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-negf-fft (12 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 3.46 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 9.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-corr_dipm (4 of 265) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ri-rpa-axk (13 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330660476 OK ( 7.11 sec) H2O-sos-mp2-lr.inp -16.861066997406521 OK ( 7.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sos-mp2-lr (7 of 265) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ri-rpa-rse (14 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757774932 OK ( 7.24 sec) Cubic_RPA_RSE_H2.inp -1.174785704119250 OK ( 2.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ri-rpa-rse (14 of 265) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-hirshfeld-2 (15 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-negf li_chain.inp - OK ( 27.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-negf (11 of 265) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-hirshfeld (16 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373261963 OK ( 5.60 sec) H2O-mp2-gpw-lr.inp -16.964068900722374 OK ( 3.74 sec) H2O-ri-mp2-lr.inp -16.861821881784493 OK ( 4.61 sec) H2O-ri-mp2-lr-mme.inp -16.856287095031789 OK ( 11.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mp2-lr (9 of 265) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SIRIUS/regtest-1 (17 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621225 OK ( 5.69 sec) H2O-ri-rpa-lr-mme.inp -16.851159582017388 OK ( 4.21 sec) H2O-rpa-axk-lr.inp -16.840956522832762 OK ( 9.94 sec) H2O-rpa-cubic-lr.inp -16.867724875642416 OK ( 5.41 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482752433 OK ( 2.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-rpa-lr (8 of 265) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-embed (18 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615062 OK ( 1.26 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 0.83 sec) HeH-cdft-state-2.inp 1.849710970061 OK ( 1.45 sec) HeH-mixed-cdft-1.inp 204.357138289205 OK ( 0.53 sec) HeH-mixed-cdft-2.inp 154.149819064027 OK ( 0.57 sec) HeH-mixed-cdft-3.inp -2.80477609770115 OK ( 0.52 sec) HeH-mixed-cdft-8.inp 204.357138289206 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-hirshfeld-2 (15 of 265) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-pod (19 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615062 OK ( 1.37 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.46 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.51 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.30 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.31 sec) HeH-cdft-3.inp 1.197176182551 OK ( 0.44 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-hirshfeld (16 of 265) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-debug-1 (20 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411407025 OK ( 14.47 sec) RPA_AXK_H2O_svd.inp -17.230359328502491 OK ( 15.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ri-rpa-axk (13 of 265) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-debug-2 (21 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 33.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-negf-fft (12 of 265) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-debug-3 (22 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918435 OK ( 6.26 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918434 OK ( 5.88 sec) CH3-BP-CAUCHY.inp -7.34857884918432 OK ( 5.61 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959373 OK ( 4.16 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586201 OK ( 6.54 sec) H2O-ADMMP-OPTX.inp -16.84585714177486 OK ( 2.63 sec) O2-triplet-ADMMS.inp -31.32005439257923 OK ( 17.27 sec) MD-1.inp -8.05212222523903 OK ( 14.06 sec) H2-geo-ALL.inp -1.15560300364858 OK ( 10.54 sec) MD-2-ALL.inp -8.05318571883485 OK ( 12.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-admm-gapw (5 of 265) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-diag (23 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 25.70 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 26.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-debug-3 (22 of 265) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/xTB/regtest-1 (24 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 4.83 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.38 sec) H2O-B3LYP-full.inp 519.822873 OK ( 7.15 sec) H2O-B3LYP-full-restart.inp - OK ( 1.02 sec) CO-PBE0.inp 519.471902 OK ( 4.22 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 9.51 sec) H2O-32-ot_solver.inp 500.422869 OK ( 13.62 sec) Ne-pbc-truncated.inp 890.773794 OK ( 3.38 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 4.34 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 2.40 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 2.83 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 2.73 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 16.59 sec) CH3-PBE-uks.inp 265.243341 OK ( 20.39 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 3.34 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 3.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-xastdp (10 of 265) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/xTB/regtest-2 (25 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 7.00 sec) h2o_polar.inp 0.164538039002E+02 OK ( 10.07 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 6.31 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 8.07 sec) h2o_gga.inp 0.163373158129E+02 OK ( 20.78 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 22.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-debug-1 (20 of 265) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/xTB/regtest-3 (26 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212948 OK ( 8.81 sec) hellium-pbe-4A.inp -4.96152027219928 OK ( 17.18 sec) hellium-pbe-5A.inp -4.96149931118318 OK ( 13.53 sec) ethylene-pbe-4A.inp -26.56120428945598 OK ( 10.39 sec) furane-pbe-4A.inp -80.83277823390861 OK ( 27.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-pod (19 of 265) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/xTB/regtest-4 (27 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SIRIUS/regtest-1 Au.inp -147.225566682699224 OK ( 18.36 sec) Fe.inp -253.637351773472460 OK ( 10.60 sec) Fe_dos.inp -253.637351773472460 OK ( 10.89 sec) He-full-potential.inp -2.834735459184339 OK ( 38.51 sec) SrVO.inp -156.376729565895971 OK ( 18.27 sec) LiF.inp -36.658529563440382 OK ( 3.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SIRIUS/regtest-1 (17 of 265) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/xTB/regtest-5 (28 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501134 OK ( 1.63 sec) H2O-32-xtb-ls-2.inp -46.150675466617471 OK ( 0.47 sec) H2O-32-xtb-ls-3.inp -92.315985244652168 OK ( 0.58 sec) H2O-32-xtb-ls-4.inp -92.315984055047466 OK ( 0.64 sec) H2O-32-xtb-ls-5.inp -92.315984900840050 OK ( 0.63 sec) H2O-32-xtb-ls-6.inp -92.315984055047466 OK ( 0.56 sec) H2O-32-xtb-ls-7.inp -92.315984880279331 OK ( 0.50 sec) H2O-32-xtb-ls-8.inp -92.315984903564384 OK ( 0.61 sec) H2O-xtb-tc2-1.inp -92.315984177510941 OK ( 0.67 sec) H2O-xtb-tc2-2.inp -92.315984177511325 OK ( 0.57 sec) H2O-32-xtb-trs4.inp -46.150675498649129 OK ( 0.42 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649129 OK ( 0.45 sec) h2o_vib.inp 1465.664690 OK ( 1.82 sec) tmol.inp -41.908538858132438 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/xTB/regtest-4 (27 of 265) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/xTB/regtest-debug (29 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331278120E+02 OK ( 22.72 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 25.85 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 12.80 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 28.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-debug-2 (21 of 265) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-almo-strong (30 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.41 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.52 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.02 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 3.70 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.57 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/xTB/regtest-debug (29 of 265) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-elpa-2 (31 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484170 OK ( 0.35 sec) H2O-elpa-redistribute-forced.inp -16.973327966484170 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-elpa-2 (31 of 265) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-5 (32 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.27 sec) h2o_rtp.inp -5.76549019124211 OK ( 3.97 sec) h2o_emd.inp -5.76683221354592 OK ( 2.90 sec) si8_wan.inp -14.36403406802525 OK ( 1.28 sec) si_kp.inp -14.75266668155257 OK ( 2.37 sec) tmol.inp -41.90853885813242 OK ( 0.73 sec) ch2o.inp -7.84456570305607 OK ( 0.22 sec) ch2o_print.inp -7.84456570305607 OK ( 0.38 sec) ch2o_cube.inp -7.84456570305608 OK ( 1.23 sec) ch2o_dens.inp -7.84456570305608 OK ( 1.37 sec) ch2o_loc.inp -13.55045387785785 OK ( 1.17 sec) ch2o_mos.inp -7.84456570305608 OK ( 0.83 sec) si_print.inp -14.75266668154365 OK ( 2.48 sec) si_band.inp -14.75266668154365 OK ( 2.06 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.27 sec) graphite-stm.inp -7.91352193418839 OK ( 7.47 sec) si_dos.inp -14.75266668154365 OK ( 2.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/xTB/regtest-3 (26 of 265) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Pimd/regtest-1 (33 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 1.52 sec) H2O-field-gopt-lsd.inp -5.76960970095175 OK ( 2.69 sec) H2O-field.inp - OK ( 10.48 sec) H2O-field-lsd.inp -5.76948986131182 OK ( 0.60 sec) HF-field.inp -5.62817044142137 OK ( 1.22 sec) HF-field-gopt.inp -5.66007154684209 OK ( 0.97 sec) HF-field-debug.inp - OK ( 6.99 sec) HF-dfilter-debug.inp - OK ( 4.08 sec) HF-dfield-gopt.inp -5.66113975866155 OK ( 1.33 sec) HF-dfield.inp -5.66099020966660 OK ( 0.56 sec) HF-dfield-debug.inp - OK ( 3.50 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.17 sec) HF-loc-field-gopt.inp -5.66976248265089 OK ( 1.43 sec) HF-loc-field-debug.inp - OK ( 1.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/xTB/regtest-2 (25 of 265) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Pimd/regtest-2 (34 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.57 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.40 sec) ch2o_lsd.inp -7.19650182424155 OK ( 2.75 sec) ch2o_smear.inp -7.19650182424155 OK ( 2.19 sec) tmol.inp -41.90853885813242 OK ( 0.63 sec) h2.inp -1.03458111733093 OK ( 0.49 sec) h2_kab.inp -0.99816595710837 OK ( 0.44 sec) h2o-md.inp -185.14802701162779 OK ( 7.23 sec) h2o_str.inp -5.76547341028038 OK ( 2.80 sec) h2o-atprop.inp -185.16704903779490 OK ( 8.68 sec) h2o-atprop0.inp -187.45499307089000 OK ( 1.28 sec) si_geo.inp -14.55678348978412 OK ( 1.87 sec) si_kp.inp -14.75431646565682 OK ( 23.71 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/xTB/regtest-1 (24 of 265) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mp2-grad (35 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846776 OK ( 1.63 sec) He2-cdft-diag-1.inp -4.526329437291765 OK ( 1.90 sec) He2-cdft-diag-2.inp -4.526329530761119 OK ( 2.11 sec) He2-mixed-cdft-diag-1.inp 444.493157682010 OK ( 1.36 sec) He2-mixed-cdft-diag-2.inp 0.120864933551 OK ( 1.30 sec) He2-mixed-cdft-diag-3.inp 444.493471275988 OK ( 1.25 sec) He2-mixed-cdft-diag-5.inp 444.493471275988 OK ( 1.40 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 1.32 sec) He2-mixed-cdft-diag-7.inp 535.869873289156 OK ( 1.46 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112675221 OK ( 1.79 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417825286 OK ( 1.93 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790089340 OK ( 1.52 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224521277 OK ( 9.93 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335493597 OK ( 8.57 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075431042 OK ( 11.88 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177611 OK ( 10.12 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401400 OK ( 5.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-diag (23 of 265) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-kp-2 (36 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102486 OK ( 0.67 sec) He2H-cdft-state-1a.inp 1.594524947121 OK ( 1.42 sec) He2H-cdft-state-1b.inp 0.515235783266 OK ( 2.61 sec) He2H-cdft-state-2a.inp 1.994632273682 OK ( 2.41 sec) He2H-cdft-state-2b.inp 1.852668458855 OK ( 1.19 sec) He2H-mixed-cdft-1.inp -6.84813719559502 OK ( 1.10 sec) He2H-mixed-cdft-2.inp -7.90368523801604 OK ( 1.09 sec) He2H-mixed-cdft-3.inp -5.78009324693148 OK ( 0.81 sec) He2H-mixed-cdft-4.inp -6.73674733813868 OK ( 4.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-5 (32 of 265) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-pao-2 (37 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716483 OK ( 8.02 sec) bn.inp -50.599959228811827 OK ( 10.09 sec) BNH2-sheet.inp -13.641848377424139 OK ( 9.47 sec) FH-chain.strong.inp -98.638850796748187 OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-almo-strong (30 of 265) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-tddfpt-2 (38 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071193 OK ( 30.07 sec) ice.inp -46.31849039724637 OK ( 7.45 sec) ice2.inp -46.30633640910414 OK ( 20.23 sec) Ru_geo.inp -7.01246011344050 OK ( 15.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/xTB/regtest-5 (28 of 265) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-tddfpt-3 (39 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360956532 OK ( 20.51 sec) H2O_H2_pbe_mp2.inp -18.317851232512613 OK ( 21.02 sec) H2O_H2_pbe_rpa_restart.inp -18.361085678184587 OK ( 6.77 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805932969 OK ( 37.22 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711879 OK ( 6.26 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558138 OK ( 6.04 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244821 OK ( 11.57 sec) H2O_H2_pbe_grid.inp -18.324624974105195 OK ( 17.82 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387243 OK ( 5.27 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378163 OK ( 5.39 sec) H_H_given_embed.inp -0.490806789474779 OK ( 1.91 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164229 OK ( 31.35 sec) H2O_H2_pbe_FAB.inp -18.382658542703403 OK ( 26.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-embed (18 of 265) done in 206.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-p-efield (40 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 7.38 sec) ch2o_t2.inp 0.241502E+00 OK ( 10.09 sec) ch2o_t3.inp 0.182932E+00 OK ( 5.68 sec) ch2o_t4.inp 0.241502E+00 OK ( 3.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-tddfpt-3 (39 of 265) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mp2-stress (41 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106033422 OK ( 9.03 sec) H2O_grad_gpw.inp -16.990049478051361 OK ( 9.55 sec) H2_H2_no_freeHFX.inp -2.307711033963762 OK ( 4.85 sec) O2_dyn.inp -31.519148246528580 OK ( 6.17 sec) O2_dyn_mme.inp 0.50585576 OK ( 11.66 sec) CH_dyn_screen.inp -5.700371305320280 OK ( 9.13 sec) MOM_MP2_geoopt.inp -13.969020200979582 OK ( 8.36 sec) H2O_MD_mme.inp -17.056807611793911 OK ( 12.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mp2-grad (35 of 265) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ri-rpa (42 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 13.15 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 12.16 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 19.80 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 14.10 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 15.74 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 12.55 sec) no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 9.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-tddfpt-2 (38 of 265) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-kg (43 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25550163E-01 OK ( 3.90 sec) H2O_stress_numdiag_mme.inp 7.69447586E-02 OK ( 7.13 sec) H2_stress_num.inp -3.92969740E+00 OK ( 12.67 sec) H2_stress_num_mme.inp -1.10026731E+00 OK ( 8.52 sec) CH3_stress_an.inp 1.66383002E+01 OK ( 10.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mp2-stress (41 of 265) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ec (44 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375799 OK ( 5.23 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243966 OK ( 4.36 sec) RI_RPA_CH3.inp -7.415612316027776 OK ( 6.19 sec) RI_RPA_H2O_SYRK.inp -17.145691221375799 OK ( 5.35 sec) RI_RPA_minimax_H_atom.inp -0.510122901484644 OK ( 2.21 sec) RI_RPA_H2O_minimax.inp -17.145691263471001 OK ( 4.78 sec) RI_RPA_H2O_PBE0.inp -17.122863632433315 OK ( 5.86 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055337 OK ( 7.97 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463743927 OK ( 3.02 sec) RI_RPA_H2O_svd.inp -17.145632690184605 OK ( 5.50 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845671 OK ( 4.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ri-rpa (42 of 265) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-4 (45 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-kg H2_MD.inp -3.154884995651166 OK ( 6.88 sec) H2_MD-2.inp -3.154887170088041 OK ( 5.73 sec) H2_MD-3.inp -2.128219668105995 OK ( 4.00 sec) H2-libxc.inp -3.045353063882922 OK ( 0.42 sec) H2-libxc-ot.inp -3.045353063674085 OK ( 1.73 sec) H2-libxc-diag.inp -3.045353063886825 OK ( 0.86 sec) geo-phase-1.inp -2.229629129016938 OK ( 9.47 sec) geo-phase-2.inp - OK ( 0.08 sec) H2_KG-1.inp -3.085715087444325 OK ( 0.54 sec) H2_KG-2.inp -3.226997984094437 OK ( 2.02 sec) H2_H2O-xcLC.inp -18.143825548681043 OK ( 0.94 sec) H2_H2O-xcLLP.inp -18.143534965542109 OK ( 0.87 sec) H2_H2O-xcPW86.inp -18.143043341041881 OK ( 0.96 sec) H2_H2O-xcPW91.inp -18.142668217740251 OK ( 0.92 sec) H2_H2O-xcT92.inp -18.143724635395159 OK ( 0.96 sec) H2_H2O_ks.inp -18.130229623675429 OK ( 2.85 sec) H2_H2O_lsks.inp -18.130225855669231 OK ( 2.21 sec) H2-none.inp -3.359680363449771 OK ( 1.40 sec) H2_H2O-vdW.inp -18.149003391709417 OK ( 1.01 sec) H2_H2O-lri.inp 0.00011458 OK ( 4.24 sec) H2_H2O-kglri.inp -18.315743050178813 OK ( 4.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-kg (43 of 265) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-8 (46 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 42.96 sec) Ar_2.inp -1055.79170847234514 OK ( 2.83 sec) Ar_3.inp -1055.30526447111242 OK ( 3.01 sec) Al_1_4.inp -8.27931596226237 OK ( 23.41 sec) H_sym.inp - OK ( 1.49 sec) cc1.inp -45.64761389790393 OK ( 17.60 sec) cc2.inp -46.03625569798459 OK ( 17.23 sec) C_bs.inp -11.26359819446578 OK ( 3.07 sec) C_band1.inp -45.08915810850814 OK ( 7.65 sec) C_band2.inp -45.08915810850814 OK ( 7.30 sec) C_band3.inp -45.08903830921204 OK ( 9.44 sec) ccn1.inp 12.8455 OK ( 6.01 sec) ccn2.inp 12.8456 OK ( 9.96 sec) ccn3.inp 3.7586 OK ( 3.58 sec) ccn4.inp 3.7586 OK ( 6.21 sec) cc2_lri.inp -55.63725190893383 OK ( 9.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-kp-2 (36 of 265) done in 181.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-2-3 (47 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328096 OK ( 0.97 sec) H2O_pao_exp.inp -17.202700832967246 OK ( 8.82 sec) H2O_pao_fock.inp -17.202700809207609 OK ( 19.90 sec) H2O_pao_rotinv.inp -17.202692125257343 OK ( 50.86 sec) H2O_pao_eq_prim.inp -17.202700829853736 OK ( 0.54 sec) H2O_pao_gth.inp -17.202684748187391 OK ( 19.63 sec) H2O_pao_exp_cluster.inp -17.202700830166116 OK ( 0.79 sec) H2O_pao_exp_cluster_sp.inp -17.202701154402270 OK ( 0.56 sec) H2O_pao_exp_sp.inp -17.202700828665627 OK ( 0.58 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 17.48 sec) H2O_pao_exp_hybrid.inp -17.202700830086059 OK ( 3.63 sec) H2O_pao_fock_hybrid.inp -17.202700806800475 OK ( 5.85 sec) H2O_pao_rotinv_hybrid.inp -17.202694071953893 OK ( 15.80 sec) H2O_pao_gth_hybrid.inp -17.202681595946522 OK ( 2.02 sec) H2O_ref2.inp -17.202822380855658 OK ( 0.97 sec) H2O_pao_rotinv_restart.inp -17.202811345531920 OK ( 1.02 sec) H2O_pao_check_grad.inp - OK ( 9.73 sec) H2O_pao_mixing.inp -17.204697953018304 OK ( 9.64 sec) H2O_pao_minimal.inp -17.140031230470626 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-pao-2 (37 of 265) done in 182.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sccs-3 (48 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861096 OK ( 1.91 sec) H2O-field-gopt-lsd.inp -16.84348812829915 OK ( 2.88 sec) H2O-field.inp -15.90320150373297 OK ( 0.45 sec) H2O-field-lsd.inp -15.92914916395196 OK ( 0.83 sec) HF-field.inp -24.70767796237140 OK ( 4.02 sec) HF-field-gopt.inp -24.70292863028838 OK ( 11.47 sec) HF-field-debug.inp - OK ( 20.43 sec) HF-dfilter-debug.inp - OK ( 11.08 sec) HF-dfield-gopt.inp -24.70417205608787 OK ( 8.88 sec) HF-dfield.inp -24.70404339826441 OK ( 4.23 sec) HF-dfield-debug.inp - OK ( 16.50 sec) HF-loc-field.inp -24.70412191165765 OK ( 4.11 sec) HF-loc-field-gopt.inp -24.72100063320914 OK ( 12.11 sec) HF-loc-field-debug.inp - OK ( 9.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-p-efield (40 of 265) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-5 (49 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380049030 OK ( 6.33 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110313 OK ( 8.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sccs-3 (48 of 265) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hfx (50 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153565 OK ( 1.07 sec) H2_H2O_ec.inp -18.464108628179293 OK ( 2.15 sec) H2_H2O_ecprim.inp -18.407102543305840 OK ( 1.77 sec) 2H2O_ecmao.inp -34.083890171069818 OK ( 7.41 sec) 2H2O_ecmao2.inp -34.502458683399801 OK ( 66.14 sec) H2O_ec.inp -17.262953794247288 OK ( 1.29 sec) HF_ec_dipole.inp -24.891706036835373 OK ( 3.48 sec) HF_ec_field.inp -24.890870603139490 OK ( 3.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ec (44 of 265) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hfx-2 (51 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379992 OK ( 1.07 sec) H2O-sl.inp -16.68704759379985 OK ( 1.71 sec) H2O-lsd-c.inp -16.68704759379992 OK ( 1.15 sec) H2O-lsd-sl.inp -16.68704759379986 OK ( 1.65 sec) H2O-lsd-c_ic.inp -16.68704759379992 OK ( 1.12 sec) H2O-lsd-sl_ic.inp -16.68704759379986 OK ( 1.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hfx-2 (51 of 265) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-7-1 (52 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 39.55 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 45.43 sec) w512_pint_nose.inp 9.5780711530210301 OK ( 2.10 sec) w512_pint_gle.inp -3.5646497002022302 OK ( 2.62 sec) w512_pint_pile.inp 3.1079980573533796 OK ( 3.36 sec) w512_pint_piglet.inp 218.99114652708707 OK ( 25.52 sec) w512_pint_qtb_fp0.inp 3.1097152626528346 OK ( 4.13 sec) w512_pint_qtb_fp1.inp 3.1102704018034002 OK ( 4.57 sec) w512_pint_qtb_fp1-1.restart 8.5170440538052716 OK ( 4.58 sec) centroid_velocity_init.inp 0.32999751991202320 OK ( 0.40 sec) he32_density.inp -2.1415575929544179E-005 OK ( 3.28 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 26.83 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 9.69 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 26.17 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 26.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Pimd/regtest-2 (34 of 265) done in 248.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mom-2 (53 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/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 ( 0.19 sec) h2o_pint_qs_nve.inp -17.137404051037059 OK ( 5.33 sec) h2o_pint_qs_nose.inp -17.129537082566635 OK ( 5.09 sec) h2o_pint_qs_nose_restart.inp -17.129536882732708 OK ( 5.35 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.12 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.11 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.12 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.12 sec) he32_only.inp -2.1415575929544179E-005 OK ( 45.26 sec) he32_only_restart.inp -1.4377236656991926E-005 OK ( 38.05 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 39.19 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 43.22 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 43.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Pimd/regtest-1 (33 of 265) done in 261.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gw (54 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 0.74 sec) H2O-6.inp -17.14603641519601 OK ( 0.33 sec) H2-geo-1.inp -0.58531808516966 OK ( 0.59 sec) H2-geo-2.inp -1.12365243716355 OK ( 1.85 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.60 sec) H2-geo-4.inp -1.09108573600819 OK ( 4.59 sec) H2-geo-5.inp -1.15154865140325 OK ( 8.60 sec) Cu.inp -64.51883502594858 OK ( 0.87 sec) H2O-debug-1.inp -8.12084591824421 OK ( 2.04 sec) H2O-debug-2.inp -16.00183627257294 OK ( 0.94 sec) H2O-debug-3.inp -15.74262975093194 OK ( 0.75 sec) H2O-debug-4.inp -15.74262975093194 OK ( 0.83 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 3.66 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 6.97 sec) H2O-debug-7.inp -34.01122049555130 OK ( 6.51 sec) C2H4-meta.inp -14.34735860769572 OK ( 0.90 sec) test-pdb.inp -115.77996962552355 OK ( 1.98 sec) H2O+SC.inp - OK ( 1.23 sec) spin_restraint.inp -4.63868802467555 OK ( 1.92 sec) H2O-meta_g.inp -17.16168353866058 OK ( 3.01 sec) H2O-meta_hydro.inp -77.65379785769237 OK ( 2.96 sec) H2O-7.inp -17.14737299451047 OK ( 1.04 sec) H2O_wavelet_free.inp -16.59417144640913 OK ( 0.89 sec) H2O_wavelet_free2.inp -16.58217277110850 OK ( 0.92 sec) H2O_wavelet_XZ.inp -16.58705134722982 OK ( 0.74 sec) NO2-EFG-1.inp 0.2895206349768422E+00 OK ( 0.63 sec) H2O-8.inp -16.99998002341539 OK ( 0.70 sec) H2O-9.inp -17.16151288983662 OK ( 3.62 sec) H.inp -0.40345508311902 OK ( 0.54 sec) basis_none_1.inp -17.10569678759900 OK ( 9.20 sec) basis_none_2.inp -17.11076726695870 OK ( 7.53 sec) cell-1.inp -21.0495583581 OK ( 0.68 sec) cell-2.inp -21.0496558677 OK ( 0.59 sec) He3_multi_ddapc.inp -7.33496694470305 OK ( 1.12 sec) N.inp -9.66927782045850 OK ( 0.56 sec) N_notfixedMM.inp -9.66080047890002 OK ( 0.51 sec) h2o-otdiag.inp -17.09951347030720 OK ( 2.44 sec) h2o-diag.inp -16.10105776251689 OK ( 0.29 sec) h2o-diag-sub.inp -17.10796281427773 OK ( 0.66 sec) h2o-otdiag-lsd.inp -12.43939517338405 OK ( 2.46 sec) H2O-extpot.inp -17.140002715569484 OK ( 3.49 sec) H-extpot.inp 0.367583149161542 OK ( 1.20 sec) H2O-analytic_vee.inp -17.165089831920927 OK ( 4.92 sec) H2O-read_cube.inp -17.165069594405473 OK ( 2.23 sec) 2H2O_meta_welltemp.inp -34.16302155139763 OK ( 2.04 sec) ND3_meta_welltemp.inp -11.80921591725152 OK ( 1.19 sec) H2O-gapw.inp -17.13880431623733 OK ( 1.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-4 (45 of 265) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-rel (55 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650719 OK ( 3.04 sec) si8_kerker.inp -31.15224294859121 OK ( 2.82 sec) si8_pulay.inp -31.16058546019458 OK ( 3.06 sec) si8_broy.inp -31.14863007620938 OK ( 3.05 sec) si8_pulay_md.inp -31.16148751713634 OK ( 9.82 sec) si8_pulay_skip.inp -31.16145405092694 OK ( 5.16 sec) si8_pulay_reduce.inp -31.16058546019448 OK ( 2.91 sec) si8_pulay_restore.inp -31.16058546019411 OK ( 3.06 sec) si8_pulay_inverse.inp -31.16058546019449 OK ( 3.01 sec) si8_pulay_inv_dbcsr.inp -31.16058546019074 OK ( 3.05 sec) si8_pulay_off.inp -33.01431207828374 OK ( 3.06 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986725 OK ( 3.06 sec) si8_pulay_mocubes.inp -31.16058546019488 OK ( 3.14 sec) si7c_kerker_test4.inp -32.89092890929144 OK ( 3.71 sec) si7c_kerker_test4_nopmix.inp -32.96309487122830 OK ( 3.76 sec) si7c_pulay_gapw.inp -32.83710556026531 OK ( 4.76 sec) si7c_broy_gapw.inp -32.76991775845819 OK ( 5.38 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208427 OK ( 6.63 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739007 OK ( 1.19 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873961 OK ( 6.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-5 (49 of 265) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-admm-qps (56 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.34 sec) si8_broy_stm.inp -30.92831595126384 OK ( 3.32 sec) si8_broy_wc.inp 1902.3470365916 OK ( 2.44 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 4.06 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 4.14 sec) si8_broy_dav_t300.inp -30.97124289407198 OK ( 3.25 sec) si8_broy_dav_t300_r.inp -31.06536104796955 OK ( 4.65 sec) si8_broy_dav_t5000_r.inp -31.15851464240535 OK ( 3.31 sec) si8_broy_dav_t300_lsd.inp -30.97300207097207 OK ( 5.86 sec) si8_broy_std_md.inp -31.06548770703473 OK ( 6.87 sec) si8_broy_dav_md.inp -31.07283550686699 OK ( 6.98 sec) si8_broy_davsparse_md.inp -31.06607603274045 OK ( 6.71 sec) si8_broy_ch.inp -30.95911274385517 OK ( 5.83 sec) mao_1.inp -34.30168601758771 OK ( 7.18 sec) mao_2.inp -34.30168601758771 OK ( 7.45 sec) mao_3.inp -34.30168601758771 OK ( 7.88 sec) mao_4.inp -16.76483187199737 OK ( 8.78 sec) mao_5.inp -17.15424637321071 OK ( 2.23 sec) local_energy.inp -34.30165995965540 OK ( 2.84 sec) local_stress.inp -31.06560242697208 OK ( 9.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-8 (46 of 265) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sccs-1 (57 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 3.18 sec) hcn_ts_r.inp 0.0841824078 OK ( 3.44 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 2.99 sec) hcn_ts_fix_e.inp -0.0641024986 OK ( 6.90 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 6.54 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 6.66 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 6.57 sec) hcn_md.inp -16.50121471895411 OK ( 4.62 sec) hcn_meta_coord.inp -16.65113632013805 OK ( 5.24 sec) hcn_meta_chaincoord.inp -16.64019903493670 OK ( 5.04 sec) hcn_meta_chaincoord_kind.inp -16.64019903493670 OK ( 5.44 sec) H2O_meta_pop.inp -17.15519747521723 OK ( 5.30 sec) H2O_meta_langevin.inp -17.16840564577964 OK ( 6.26 sec) Au13ico_mtd.inp -433.32355790137319 OK ( 10.12 sec) Au12_rmsd_AB_mtd.inp -397.79481882171063 OK ( 7.30 sec) Au12_rmsd_A_mtd.inp -397.77606915974559 OK ( 6.86 sec) H2O-tpss_lsd.inp -34.34058398103667 OK ( 4.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-2-3 (47 of 265) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-kp-1 (58 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408545 OK ( 6.68 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606964 OK ( 8.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sccs-1 (57 of 265) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-kp-3 (59 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564033 OK ( 3.08 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855230 OK ( 3.66 sec) evGW_H2O_PBE.inp -17.052437673853380 OK ( 2.99 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855195587 OK ( 6.26 sec) evGW_OH_PBE.inp -16.414920515667276 OK ( 4.12 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185097895 OK ( 2.45 sec) G0W0_H2O_PBE_periodic.inp -17.144843116436768 OK ( 8.69 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 2.06 sec) evGW_OH_PBE_svd.inp -16.452864482301234 OK ( 3.97 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671204980 OK ( 2.41 sec) scGW0_H2O_PBE.inp -17.118441200805208 OK ( 2.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gw (54 of 265) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-slab (60 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499794 OK ( 11.08 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505699 OK ( 11.69 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146385 OK ( 14.06 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349952 OK ( 18.76 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153636 OK ( 15.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mom-2 (53 of 265) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/ATOM/regtest-pseudo (61 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.27 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.17 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.17 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 1.67 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 1.65 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 1.18 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 1.10 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 1.21 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.12 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.26 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.25 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.50 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.15 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.52 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.59 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.55 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.24 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.29 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 1.49 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 1.22 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 1.44 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 1.42 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 1.90 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.22 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.26 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.18 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.23 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.19 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.34 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 1.31 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 1.40 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 1.32 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 1.41 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 1.42 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 1.35 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 2.67 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 2.56 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 3.17 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 3.42 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 2.05 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 5.01 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 2.06 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 2.01 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.73 sec) UO2-4x4x4-core-shell-debug.inp 0.0000022371 OK ( 1.08 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 0.69 sec) UO2-4x4x4-autofit.inp -948.240950200036423 OK ( 1.00 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.16 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.31 sec) UO2-2x2x2-coord-0.inp -77.461096471996328 OK ( 0.15 sec) UO2-2x2x2-coord-1.inp -77.461096471996328 OK ( 0.17 sec) UO2-2x2x2-coord-2.inp -77.461096471996413 OK ( 0.17 sec) UO2-2x2x2-coord-3.inp -77.461096471996271 OK ( 0.16 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422832 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-7-1 (52 of 265) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/DFTB/regtest-scc (62 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089178 OK ( 1.55 sec) H2O-hfx-2.inp -75.88215405089181 OK ( 1.66 sec) H2O-hfx-3.inp -75.90339016479496 OK ( 1.61 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.53 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 5.53 sec) H2O_pw.inp -3.7204188635 OK ( 2.69 sec) H2O_pw_a.inp -3.7270114713 OK ( 2.68 sec) H2O_pw_b.inp -1.9046706475 OK ( 2.21 sec) 4H2O-disk.inp -301.75610704463656 OK ( 3.56 sec) 4H2O-mix-disk-ram.inp -301.75610704463685 OK ( 3.73 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704463770 OK ( 6.95 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 12.93 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 8.28 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 9.34 sec) H2O-hfx-atprop.inp -16.95511512921416 OK ( 2.09 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.00 sec) H2O-hfx-ls-rtp.inp -16.83980778496807 OK ( 5.34 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496807 OK ( 5.64 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 8.81 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 11.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hfx (50 of 265) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/DFTB/regtest-scc-2 (63 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-kp-3 cc1.inp -45.38964266770520 OK ( 22.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-kp-3 (59 of 265) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/DFTB/regtest-debug (64 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.33 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.33 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.46 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/DFTB/regtest-debug (64 of 265) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-3 (65 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-rel h2o-1.inp -75.93975427736032 OK ( 3.60 sec) h2o-2.inp -75.93978939363733 OK ( 3.58 sec) h2o-3.inp -75.94409355380662 OK ( 12.15 sec) h2o-4.inp -75.95928403984314 OK ( 13.49 sec) h2o-5.inp -75.51398967193170 OK ( 11.63 sec) Hg_rel.inp -19596.66535606694742 OK ( 23.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-rel (55 of 265) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ot (66 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083886868 OK ( 6.54 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798082637240 OK ( 18.91 sec) H2O-ADMMP-OPTX.inp -16.85527517093384 OK ( 2.30 sec) H2O-ADMMS.inp -16.85334183947310 OK ( 3.01 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905326 OK ( 20.36 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257284 OK ( 30.27 sec) O2-triplett-ADMMS.inp -31.21968910674379 OK ( 5.26 sec) H2O-ADMMS-OPTX.inp -16.85655784132825 OK ( 2.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-admm-qps (56 of 265) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-1 (67 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 17.25 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 16.36 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 16.79 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 20.11 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 16.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-slab (60 of 265) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ps-implicit-2-1 (68 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.76 sec) base2.inp -4.08611630192435 OK ( 5.63 sec) base3.inp -4.08519715577319 OK ( 11.24 sec) str1.inp -4.08612900850098 OK ( 4.62 sec) str2.inp -32.67544573650539 OK ( 25.47 sec) str3.inp -4.08521550626912 OK ( 26.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/DFTB/regtest-scc-2 (63 of 265) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-rtp-3 (69 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-kp-1 c_1.inp -45.10384660417731 OK ( 6.90 sec) c_2.inp -45.68042106170542 OK ( 12.80 sec) c_3.inp -45.66762356227680 OK ( 7.89 sec) c_4.inp -45.66762356227680 OK ( 7.63 sec) c_5.inp -46.02680478900011 OK ( 4.66 sec) c_6.inp -45.65758013574271 OK ( 4.98 sec) c_gapw.inp -302.06260708585745 OK ( 8.01 sec) c_gapwxc.inp -45.66746891467081 OK ( 8.24 sec) cn_1.inp -49.27303752712833 OK ( 11.78 sec) c_dos.inp -45.65699752126634 OK ( 37.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-kp-1 (58 of 265) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dft-vdw-corr-3 (70 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-3 H+.inp 0.01842623370785 OK ( 0.42 sec) H+.TI.inp 0.01842623370778 OK ( 0.43 sec) He2H-.inp -0.64219584509855 OK ( 0.37 sec) H+-bloechl.inp 0.01842328533395 OK ( 0.28 sec) He2H-bloechl-md.inp -0.53855807719631 OK ( 0.61 sec) He2H-bloechl.inp -0.33998448719876 OK ( 0.30 sec) H2O-bloechl.inp -17.15579833528828 OK ( 1.55 sec) H2O-bloechl-Spl.inp -17.15578542650906 OK ( 1.68 sec) H2O-bloechl-restraint.inp -17.14839328266260 OK ( 2.15 sec) CN.inp 0.751382 OK ( 0.37 sec) rsgrid-dist-1.inp -1.71460241037699 OK ( 1.70 sec) 2H2O_bsse.inp -0.000221 OK ( 1.15 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.80 sec) 3H2O_bsse.inp -1.271011 OK ( 2.46 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.19 sec) OH-H2O-bsse.inp -0.112213 OK ( 4.65 sec) H2O-langevin-1.inp -17.14549194468291 OK ( 0.75 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 0.56 sec) H2O-ref-1.inp -17.14023455320297 OK ( 0.92 sec) H2O-ref-2.inp -17.14023455845740 OK ( 0.60 sec) H2O-ata.inp -17.14619639832219 OK ( 0.68 sec) CN-lowdin.inp 1.000000 OK ( 0.37 sec) H-ROKS.inp -0.47437344093798 OK ( 0.54 sec) N-ROKS.inp -9.72861898224367 OK ( 0.58 sec) O2-ROKS.inp -31.86289250218325 OK ( 1.96 sec) H+solv1.inp -0.10460403923657 OK ( 1.42 sec) H2O-solv.inp -14.76967241543439 OK ( 1.64 sec) H2O-solv2.inp -14.76967241543439 OK ( 1.50 sec) H2O-xc_none.inp -13.34544293762805 OK ( 1.11 sec) dynamics.inp -15.53408184304550 OK ( 0.38 sec) CH3OH.inp - OK ( 0.41 sec) rsgrid-dist-2.inp -17.15330028606829 OK ( 1.62 sec) rsgrid-dist-3.inp -16.47649111001134 OK ( 2.03 sec) dynamics-2.inp -17.19699427513621 OK ( 1.32 sec) ghost_overlap.inp -17.10554013359495 OK ( 1.11 sec) ghost_overlap_vdw.inp -17.10561530430224 OK ( 1.23 sec) NO2-mulliken.inp 1.000000 OK ( 1.81 sec) NO2-lowdin.inp 1.000000 OK ( 1.88 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053506 OK ( 0.62 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242800 OK ( 3.65 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577859 OK ( 14.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-3 (65 of 265) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-opt (71 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.32 sec) ch2o-2.inp -5.75087368892706 OK ( 0.13 sec) ch2o-3.inp -5.75463060809440 OK ( 0.37 sec) H+.inp 0.23499952945092 OK ( 0.44 sec) ch2o-4.inp -5.75087369849490 OK ( 0.35 sec) ch2o-5.inp -5.75463063389097 OK ( 1.24 sec) ch2o.inp -5.75087391751537 OK ( 0.09 sec) ch2o-r.inp -5.75087391754637 OK ( 0.09 sec) ch2o-p.inp -5.75087391754636 OK ( 0.12 sec) co.inp -5.04980895105760 OK ( 0.06 sec) h2o-1.inp -130.55701160134808 OK ( 1.94 sec) h2o-2.inp -130.54671457543003 OK ( 1.59 sec) h2o-3.inp -130.53135445145833 OK ( 1.57 sec) h2o-4.inp -130.55701202522698 OK ( 2.14 sec) h2o.inp -130.41378131485649 OK ( 0.78 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 2.13 sec) ch2o-ot1.inp -5.75817760657270 OK ( 0.20 sec) ch2o-ot2.inp -5.60300975790437 OK ( 0.18 sec) ch2o-ot3.inp -5.74238713882780 OK ( 0.21 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.17 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.13 sec) h2o-5.inp -130.55701160134808 OK ( 2.35 sec) test-lsd.inp -5.75878702495210 OK ( 0.81 sec) fa_atprop.inp -5.75463073188988 OK ( 0.30 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.10 sec) h2o_atprop.inp -130.55609411129299 OK ( 5.86 sec) h2o_md.inp -130.43511524968500 OK ( 3.71 sec) h2o_emd.inp -4.06522754234820 OK ( 2.67 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.03 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.77 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 2.10 sec) h2o_hb_corr_2.inp -12.22963138587383 OK ( 2.09 sec) h2o_disp1.inp -130.41378131485649 OK ( 1.21 sec) h2o_disp2.inp -130.75835613183924 OK ( 1.09 sec) h2o_disp3.inp -130.76542984866686 OK ( 4.25 sec) h2o-6.inp -131.25337252595796 OK ( 3.41 sec) h2o-7.inp -131.26536755467671 OK ( 4.94 sec) h2o-atprop1.inp -130.77763634728424 OK ( 5.89 sec) h2o-atprop2.inp -131.68099550861831 OK ( 6.28 sec) h2o-atprop3.inp -131.33465894123020 OK ( 4.25 sec) c_kp1.inp -13.76936383448731 OK ( 8.09 sec) c_kp2.inp -13.76786043591554 OK ( 6.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/DFTB/regtest-scc (62 of 265) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hfx-block (72 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 0.27 sec) C2H4.inp -13.40449179131762 OK ( 1.66 sec) He2_ddapc_constraint.inp -5.12409717641109 OK ( 2.13 sec) He2_ddapc_constraint-2.inp -45.93922430360457 OK ( 2.17 sec) He2_ddapc_constraint-3.inp -6.83736408148401 OK ( 2.67 sec) He2_none.inp -5.14307655580281 OK ( 1.15 sec) He2_none_full_all.inp -5.14633419449044 OK ( 2.87 sec) He2_none_full_single.inp -5.14635296460535 OK ( 2.18 sec) He2_none_full_inverse.inp -5.14635321485211 OK ( 2.05 sec) He2_lumos.inp - OK ( 6.88 sec) H2O-geo-ot-evals.inp -16.79779859561354 OK ( 0.83 sec) H2O-geo-ot-mols.inp -33.56384349082593 OK ( 1.58 sec) H2O-geo-ot-pdos.inp -17.11010057083327 OK ( 3.09 sec) H2O-geo-pdos.inp -17.11090886162133 OK ( 2.39 sec) H2O-geo-pdos_comp.inp -17.11090886166297 OK ( 3.97 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083332 OK ( 5.76 sec) H2O-geo-pdos_comp_list.inp -17.11090886166298 OK ( 4.30 sec) H2O-geo-ot-lumo-all.inp -17.08951226957505 OK ( 3.19 sec) sic_ddapc_rt.inp -13.49756236388073 OK ( 1.24 sec) He2_ddapc_constraint-4.inp -5.11306984458381 OK ( 2.34 sec) H2-BECKE-MD.inp -1.22343353229861 OK ( 9.53 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115982 OK ( 5.41 sec) sic_energy.inp -16.68885651353233 OK ( 0.42 sec) C2H4-elf.inp -13.40989428421623 OK ( 0.97 sec) He_a_xyz.inp -2.79892971636457 OK ( 0.19 sec) He_a_xz.inp -2.79892418663775 OK ( 0.21 sec) He_a_yz.inp -2.79892418663775 OK ( 0.20 sec) He_a_xy.inp -2.79892418663775 OK ( 0.21 sec) He_a_x.inp -2.79892988624896 OK ( 0.22 sec) He_a_y.inp -2.79892988624896 OK ( 0.21 sec) He_a_z.inp -2.79892988624896 OK ( 0.22 sec) H2O-geo-dos-1.inp -17.11090886164502 OK ( 2.33 sec) H2O-geo-dos-2.inp -17.11090886164504 OK ( 2.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ot (66 of 265) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ls-rtp (73 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672729 OK ( 19.69 sec) H2plus2_implicit_md.inp -0.480570779548452 OK ( 13.42 sec) Hplus_dbl_cstr_md.inp -0.240556884153857 OK ( 7.55 sec) H2O_dbl_cstr_otcg.inp -17.21985837789022 OK ( 8.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ps-implicit-2-1 (68 of 265) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/SE/regtest-force-mixing (74 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227925 OK ( 10.18 sec) C-HF-q4-semi.inp 7.4532330698 OK ( 9.77 sec) C-rsPBE-q4-semi.inp 7.3738760110 OK ( 10.80 sec) C-rsPBE-q4-num.inp 7.3738758882 OK ( 3.12 sec) C-rsPBE-q4-num-herm.inp 7.3738759829 OK ( 2.47 sec) H-B3LYP-q1.inp 2.5428630063 OK ( 10.84 sec) O-B97-q6.inp 30.4819187719 OK ( 10.09 sec) O-PBE0-q6.inp 2055.4451285881 OK ( 20.57 sec) O_KG.inp 0.9385716534E-01 OK ( 0.06 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.07 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.31 sec) C_nlcc_3.inp 21.5226888043 OK ( 5.78 sec) C_nlcc_4.inp 1463.9248586753 OK ( 32.46 sec) upf1.inp -5.352864657647 OK ( 0.59 sec) upf2.inp -5.363886120382 OK ( 0.43 sec) ecp1.inp -5.362932801635 OK ( 0.07 sec) ecp2.inp -5.362932801635 OK ( 0.06 sec) ecp3.inp -14.882766372377 OK ( 0.10 sec) C_basis1.inp -37.747721651890 OK ( 0.22 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.22 sec) C_grb.inp -5.360945665362 OK ( 0.43 sec) Li_NLCC.inp 0.5527955347 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/ATOM/regtest-pseudo (61 of 265) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-xc (75 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395059 OK ( 0.48 sec) NO2_lsd.inp -41.80953286582694 OK ( 1.46 sec) Ar-2.inp -21.04944231395059 OK ( 0.57 sec) Ar-3.inp -21.04610871679242 OK ( 0.37 sec) H2O_tddfpt.inp - OK ( 3.18 sec) H2O-tddfpt-saop.inp -17.25120086999120 OK ( 6.98 sec) Ar-4.inp -21.02354170107188 OK ( 0.87 sec) Ar-5.inp -20.99356122928002 OK ( 0.41 sec) pyridine.inp -57.88808976772813 OK ( 1.08 sec) Ar-12.inp -20.98454527375586 OK ( 0.19 sec) Ar-6.inp -63.10192148105370 OK ( 0.35 sec) Ar-7.inp -63.10192148105187 OK ( 0.37 sec) Ar-8.inp -63.10192148105189 OK ( 0.37 sec) Ar-9.inp -63.29915444324212 OK ( 0.53 sec) Ar-10.inp -63.29916456439326 OK ( 0.41 sec) Ar-11.inp -63.29916456439327 OK ( 0.48 sec) Ar-13.inp -21.19887770475346 OK ( 1.00 sec) K2.inp -0.37652979317666 OK ( 0.90 sec) H2.inp -1.06345574964567 OK ( 0.22 sec) H2O-geoopt.inp -17.15265559026891 OK ( 1.12 sec) H2O-fixed.inp -17.15247383327702 OK ( 1.06 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.38 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.41 sec) H2-inpp.inp - OK ( 0.27 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.32 sec) core_pp_1.inp -17.06757316686476 OK ( 0.23 sec) core_pp_2.inp -16.52445511182577 OK ( 0.30 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.09 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.37 sec) Ar-fine-1.inp -21.10344502369166 OK ( 0.25 sec) H2O-none.inp -17.64549062000269 OK ( 0.20 sec) H2O-noheader.inp -17.64549062000269 OK ( 0.21 sec) h4.t1.inp -2.09271001057907 OK ( 0.29 sec) h4.t2.inp -1.16908577343929 OK ( 0.32 sec) h4.t3.inp -2.02728809228923 OK ( 0.35 sec) h4.t4.inp 2.20545334174385 OK ( 0.34 sec) h4.t5.inp -2.09271001057907 OK ( 0.27 sec) h2.t1.inp -1.13667556232085 OK ( 3.35 sec) h2.t2.inp -1.13667556232085 OK ( 3.34 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 12.40 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.57 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.55 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.51 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.48 sec) Ne_debug.inp -34.33457110264327 OK ( 2.04 sec) ghost_md.inp 0.00000000000000 OK ( 1.53 sec) hf.inp -19.51410572419128 OK ( 0.23 sec) He_PBE.inp -1.14398524502663 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-1 (67 of 265) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hfx-wfn-fitting (76 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903204 OK ( 3.86 sec) argon06.inp -85.18920856558552 OK ( 1.92 sec) argon07.inp -85.02497817793900 OK ( 4.47 sec) argon08.inp -85.02306261372489 OK ( 4.10 sec) argon09.inp -85.02787775598858 OK ( 2.24 sec) argon10.inp -85.02786470427048 OK ( 2.69 sec) argon11.inp -84.67837136855198 OK ( 4.68 sec) argon12.inp -84.67843111945356 OK ( 6.16 sec) argon13.inp -84.81673425599570 OK ( 3.56 sec) argon14.inp -84.69943317947224 OK ( 1.86 sec) argon-beef.inp -42.46387625350558 OK ( 7.33 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.27 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.58 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 3.62 sec) dftd3bj_t4.inp -84.2983390350 OK ( 2.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dft-vdw-corr-3 (70 of 265) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-tddfpt (77 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418935 OK ( 8.46 sec) H2-block-02.inp -5.92585104418935 OK ( 8.05 sec) H2-block-03.inp -5.92585104418935 OK ( 7.64 sec) H2-block-04.inp -5.92585104418935 OK ( 8.19 sec) H2-block-05.inp -6.05772455352279 OK ( 1.93 sec) H2-block-06.inp -5.79943194410608 OK ( 13.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hfx-block (72 of 265) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-tddfpt-stda (78 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718459 OK ( 4.08 sec) wfn_mix_1.inp -16.04727679179202 OK ( 1.99 sec) wfn_mix_2.inp -17.19408422718460 OK ( 7.13 sec) wfn_mix_loc-0.inp -17.18852591875706 OK ( 6.38 sec) wfn_mix_loc-1.inp -16.86459883778981 OK ( 2.21 sec) wfn_mix_loc_mark-0.inp -17.18852591875706 OK ( 6.72 sec) wfn_mix_loc_mark-1.inp -16.75084004876628 OK ( 1.53 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.82 sec) H2O-delta-01.inp -16.81088193411485 OK ( 10.74 sec) H2O-delta-02.inp -17.17819891050899 OK ( 5.08 sec) H2O-delta-03.inp -16.81088185881686 OK ( 10.71 sec) H2O-delta-04.inp -17.17819854564586 OK ( 5.60 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 4.76 sec) H2O_added_mos_emd.inp -17.16616425765391 OK ( 2.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-rtp-3 (69 of 265) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-libxc (79 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543724 OK ( 0.42 sec) geo_opt_cg_2pnt.inp -35.282422123859689 OK ( 0.35 sec) geo_opt_cg_fit.inp -35.282422125840085 OK ( 0.70 sec) geo_opt_cg_gold.inp -35.282422125930744 OK ( 0.60 sec) geo_opt_lbfgs.inp -35.282422125160942 OK ( 0.24 sec) cell_opt_direct_bfgs.inp -35.644084205321676 OK ( 0.73 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340768 OK ( 0.77 sec) cell_opt_direct_cg_gold.inp -35.644084195146739 OK ( 1.91 sec) cell_opt_direct_lbfgs.inp -35.644084204259173 OK ( 0.39 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653585 OK ( 2.38 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151927807 OK ( 1.28 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939308 OK ( 3.19 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204471319 OK ( 2.42 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084183484871 OK ( 0.88 sec) cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 0.57 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241894 OK ( 0.35 sec) cs_geo_opt_cg_fit.inp -34.165775838192268 OK ( 0.91 sec) cs_geo_opt_cg_gold.inp -34.165775835825642 OK ( 0.86 sec) cs_geo_opt_lbfgs.inp -34.165775670048319 OK ( 0.15 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233519 OK ( 0.80 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049048 OK ( 0.48 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578683 OK ( 1.52 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212164 OK ( 0.23 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 1.46 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395705623679 OK ( 0.72 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859441061 OK ( 1.42 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395857379343 OK ( 0.96 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395833893824 OK ( 0.79 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266298 OK ( 0.32 sec) cell_sym_cubic.inp -129.122479134716116 OK ( 1.45 sec) cell_sym_hexagonal.inp -129.052065334376863 OK ( 1.83 sec) cell_sym_monoclinic.inp -129.286370310041036 OK ( 1.78 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702904157 OK ( 1.65 sec) cell_sym_none.inp -129.286370316064705 OK ( 1.84 sec) cell_sym_orthorhombic.inp -129.286369453674837 OK ( 1.84 sec) cell_sym_rhombohedral.inp -129.034371050829122 OK ( 1.46 sec) cell_sym_tetragonal_ab.inp -129.236924334002424 OK ( 1.58 sec) cell_sym_tetragonal_ac.inp -129.221951270952530 OK ( 1.64 sec) cell_sym_tetragonal_bc.inp -129.123186086819459 OK ( 1.34 sec) cell_sym_tetragonal.inp -129.236924367416606 OK ( 1.53 sec) cell_sym_triclinic.inp -129.286370284640753 OK ( 1.81 sec) cell_opt_constraint_none.inp -1210.562919202159264 OK ( 1.05 sec) cell_opt_constraint_xy.inp -1210.460826328674784 OK ( 1.47 sec) cell_opt_constraint_z.inp -1210.524637046960152 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-opt (71 of 265) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ps-implicit-2-2 (80 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.01 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 -128.836041444427 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195058 OK ( 7.56 sec) 3H2_PBE.inp -0.79527067237622 OK ( 12.21 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 8.08 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 13.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-xc (75 of 265) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-1 (81 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.85 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.79 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 3.76 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 4.03 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 0.87 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 0.95 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 4.21 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 0.94 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.04 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 2.70 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 4.28 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-tddfpt (77 of 265) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-6-2 (82 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055951 OK ( 3.62 sec) H2O-ls-emd-ewindow.inp 0.05293807927567 OK ( 2.93 sec) H2O-ls-emd-ngs.inp -17.02550719537816 OK ( 1.36 sec) H2O-ls-rtp-bch.inp -17.08907706662018 OK ( 1.54 sec) H2O-ls-rtp.inp -17.08907732641315 OK ( 2.13 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641315 OK ( 0.59 sec) H2O-ls-emd-scf-restart.inp -17.08906866055951 OK ( 0.88 sec) H2O-ls-emd-mcweeny.inp -17.08906866055964 OK ( 3.02 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336602 OK ( 0.97 sec) emd-KG.inp -18.11820168769540 OK ( 1.78 sec) H2plus-ls-rtp.inp -0.52809706445738 OK ( 1.80 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.55 sec) H2O-ls-emd-mixing.inp -17.08894042536378 OK ( 5.58 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816929 OK ( 34.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ls-rtp (73 of 265) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-12 (83 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071331 OK ( 6.88 sec) CH3-PBE0.inp -7.36936246287980 OK ( 5.38 sec) CH3-PBE0_TC.inp -7.35880126707156 OK ( 11.59 sec) CH4-HSE06.inp -8.07752172778815 OK ( 4.93 sec) CH4-HSE06_2.inp -8.07752172778813 OK ( 4.55 sec) CH4-HSE06_TC_2.inp -8.07752172778814 OK ( 7.69 sec) CH4-rsLDA.inp -8.07876568953494 OK ( 5.39 sec) CH4-PBE0.inp -8.07859057522782 OK ( 3.99 sec) CH4-PBE0_TC.inp -8.06493647354330 OK ( 7.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hfx-wfn-fitting (76 of 265) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-lvlshift (84 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 67.39 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 12.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/SE/regtest-force-mixing (74 of 265) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-plus_u (85 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 4.01 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 8.72 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 2.58 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.25 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.28 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 2.11 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 3.93 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 1.87 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 2.72 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 2.97 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.70 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 2.70 sec) water_xTB.inp 0.185374E+00 OK ( 6.20 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 6.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-tddfpt-stda (78 of 265) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ps-implicit-1-3 (86 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886987 OK ( 16.34 sec) H2O_mixed_periodic_planar.inp -17.23057683721645 OK ( 16.88 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192259 OK ( 9.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ps-implicit-2-2 (80 of 265) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-admm-4 (87 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223791 OK ( 5.45 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 5.15 sec) c2h2-gpw-off.inp -12.47387109223790 OK ( 5.53 sec) c2h2-gpw-off.inp 0.261219 OK ( 5.17 sec) c2h2-gpw-reduce.inp -12.47387109223791 OK ( 5.55 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 5.36 sec) c2h2-gpw-restore.inp -12.47387109223790 OK ( 5.47 sec) c2h2-gpw-restore.inp 0.261219 OK ( 5.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-lvlshift (84 of 265) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/ATOM/regtest-1 (88 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205330933 OK ( 0.24 sec) H2O-qmmm-gauss-1.inp -16.70851092184205 OK ( 4.43 sec) H2O-qmmm-gauss-2.inp -16.86188849952043 OK ( 0.64 sec) H2O-qmmm-gauss-3.inp -16.83342020737245 OK ( 0.74 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.29 sec) H2O-qmmm-gauss-5.inp -16.86188849951869 OK ( 0.66 sec) H2O-qmmm-gauss-6.inp -16.78375982393478 OK ( 0.61 sec) H2O-qmmm-gauss-7.inp -16.89896479548646 OK ( 0.64 sec) H2O-qmmm-gauss-8.inp -16.87501328403095 OK ( 0.67 sec) H2O-qmmm-gauss-9.inp -16.69361998788366 OK ( 0.54 sec) H2O-qmmm-gauss-10.inp -16.76034008277608 OK ( 0.42 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.79 sec) H2O-qmmm-gauss-12.inp -16.85836829399337 OK ( 0.69 sec) H2O-qmmm-gauss-13.inp -16.67363982385659 OK ( 1.27 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.14 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 2.90 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.72 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.32 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.27 sec) H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 2.27 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.08 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136608 OK ( 11.37 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620358947 OK ( 17.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-1 (81 of 265) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gw-ic-model (89 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 3.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gw-ic-model (89 of 265) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-almo-md (90 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249670 OK ( 13.12 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 14.32 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272436 OK ( 13.39 sec) si8_noort_broy_wc_direct_ene.inp 555.1771779569 OK ( 14.86 sec) si8_lsd_broy_stm.inp -30.92831595126392 OK ( 5.07 sec) si8_lsd_broy_wc_ene.inp 1440.4655686185 OK ( 3.84 sec) si8_lsd_broy_wc.inp 2032.3788474409 OK ( 4.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-6-2 (82 of 265) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-pao-1 (91 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581139 OK ( 2.68 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470401 OK ( 3.09 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455455 OK ( 3.30 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474713 OK ( 7.30 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581141 OK ( 2.28 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997487 OK ( 2.56 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455846 OK ( 6.35 sec) H2O-tpssx_libxc.inp -33.88300963208538 OK ( 1.67 sec) diamond_br89_libxc_uks.inp -11.06581614908340 OK ( 37.80 sec) diamond_br89_libxc.inp -11.06581614908339 OK ( 19.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-libxc (79 of 265) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ri-mp2 (92 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525975 OK ( 3.36 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825752 OK ( 2.96 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541994 OK ( 2.90 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825752 OK ( 2.63 sec) MD-1.inp -8.09070010110906 OK ( 10.42 sec) MD-2_OT.inp -8.08815690678225 OK ( 10.07 sec) MD-2_no_OT.inp -8.08817594713419 OK ( 9.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-admm-4 (87 of 265) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-almo-2 (93 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 0.68 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 0.63 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.09 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.10 sec) water_massive.inp -0.643671130284E+01 OK ( 0.73 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 0.62 sec) acn-3.inp - OK ( 0.95 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.17 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.13 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.16 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.15 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.65 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.26 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.38 sec) test_pair.inp -0.138093943980071 OK ( 0.07 sec) test_ub1.inp 3.217393655177664 OK ( 0.02 sec) test_ub2.inp 2.580760859555949 OK ( 0.02 sec) mfi.inp 0.433855168086E+00 OK ( 0.94 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 0.62 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 0.64 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 0.63 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.13 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.14 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.39 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.36 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 0.60 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 0.64 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.76 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 0.74 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 0.69 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.77 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 0.79 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 0.59 sec) interface.inp -0.582242994901E+00 OK ( 0.09 sec) interface-2.inp - OK ( 0.06 sec) mfi_geo.inp 0.1229559807 OK ( 0.74 sec) mfi_geo2.inp 0.0119785072 OK ( 0.92 sec) mfi_geo3.inp 0.0000039863 OK ( 1.79 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.62 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.66 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.67 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.62 sec) argon_opt_cell.inp -0.1961397707 OK ( 14.32 sec) argon_opt_cell_ks.inp -0.1951755602 OK ( 10.60 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.84 sec) Si_tersoff.inp -4.9278652447 OK ( 2.35 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.40 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.39 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.11 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.10 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-12 (83 of 265) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nonortho (94 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012367 OK ( 9.65 sec) Ar_mixed_planar.inp -21.07446762463941 OK ( 8.56 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739742 OK ( 1.48 sec) Ar_spatial_dep_dielec.inp -33.08869360711058 OK ( 6.87 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132743 OK ( 19.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ps-implicit-1-3 (86 of 265) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gapw-4 (95 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142589 OK ( 1.56 sec) H2O-rks-otcg.inp 0.00810424620659 OK ( 1.89 sec) H2O-uks-diag.inp 0.00708260976911 OK ( 1.55 sec) H2O-uks-otcg.inp 0.00708256745589 OK ( 3.05 sec) H2O-rks-diag-mulliken.inp 0.04016461164816 OK ( 1.69 sec) H2O-rks-otcg-mulliken.inp 0.04016161485387 OK ( 2.20 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 1.66 sec) H2O-uks-otcg-mulliken.inp 0.04340807276795 OK ( 2.60 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 0.71 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.26 sec) H2O-uks-diag-lowdin.inp 0.03279091877858 OK ( 1.03 sec) H2O-uks-otcg-lowdin.inp 0.03279099851196 OK ( 1.32 sec) H2O-rks-u_ramping.inp 0.04016157907695 OK ( 4.78 sec) H2O-uks-u_ramping.inp 0.04016672561655 OK ( 8.25 sec) H2O-rks-u_ramping_reset.inp 0.04016030371029 OK ( 6.71 sec) H2O-uks-u_ramping_reset.inp 0.04016518518647 OK ( 9.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-plus_u (85 of 265) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/SE/regtest (96 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207358777 OK ( 7.96 sec) almo-md-full-x-then-scf.inp -136.986095054993257 OK ( 12.44 sec) almo-md-no-aspc.inp -136.473484272131685 OK ( 3.98 sec) xalmo-scf-md.inp -136.705599283542227 OK ( 8.36 sec) almo-md.inp -136.622582484213467 OK ( 4.93 sec) almo-md-wannier.inp -136.473478973447385 OK ( 3.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-almo-md (90 of 265) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-7-2 (97 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557671324510 OK ( 7.24 sec) RI_MP2_H2O_MME.inp -17.054236987682280 OK ( 2.52 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399837360 OK ( 4.95 sec) RI_MP2_CH3.inp -7.284101370683603 OK ( 4.45 sec) opt_basis_O_ext_init.inp -0.09704622642703 OK ( 6.04 sec) opt_basis_O_auto_gen.inp -0.09700205911583 OK ( 6.92 sec) opt_basis_O_num_func.inp -0.09706564301835 OK ( 5.95 sec) RI_MP2_CH3_auto.inp -7.283986189880868 OK ( 4.54 sec) RI_MP2_H2O_svd.inp -17.049450983956838 OK ( 3.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ri-mp2 (92 of 265) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nmr-uks-1 (98 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nonortho graphite.inp -0.195249325154E+02 OK ( 1.09 sec) graphite2.inp -0.197272966929E+02 OK ( 1.14 sec) graphite3.inp -0.195249325154E+02 OK ( 1.08 sec) graphite-stm.inp - OK ( 10.57 sec) graphite-lumo.inp -15.517030 OK ( 2.51 sec) graph_b111.inp 2.15956188E+01 OK ( 12.71 sec) graph_b111_gapw.inp 1.70660770E+01 OK ( 16.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nonortho (94 of 265) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hfx-periodic (99 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916424 OK ( 0.72 sec) H2_pao_exp.inp -1.160920889695198 OK ( 11.89 sec) H2_pao_fock.inp -1.160920879048645 OK ( 10.58 sec) H2_pao_rotinv.inp -1.160920882475679 OK ( 2.91 sec) H2_pao_gth.inp -1.160920853942501 OK ( 6.40 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.18 sec) H2_pao_exp_checkgrad.inp - OK ( 1.46 sec) H2_pao_fock_checkgrad.inp - OK ( 3.02 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.96 sec) H2_pao_gth_checkgrad.inp - OK ( 6.33 sec) H2_pao_fock_checkforces.inp - OK ( 2.30 sec) H2_pao_rotinv_checkforces.inp - OK ( 2.14 sec) H2O_hybrid_ML.inp -17.187378917448164 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-pao-1 (91 of 265) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hybrid-4 (100 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/ATOM/regtest-1 Ac.inp -24338.791030113905 OK ( 0.07 sec) Ag.inp -5315.691187428876 OK ( 0.39 sec) Al.inp -242.815232497782 OK ( 0.24 sec) Am.inp -30427.792798441729 OK ( 0.49 sec) Ar.inp -526.694446799817 OK ( 0.21 sec) As.inp -2260.822276847650 OK ( 0.33 sec) At.inp -21838.167125322656 OK ( 0.06 sec) Au.inp -19017.203789898169 OK ( 0.13 sec) Ba.inp -8135.267022793027 OK ( 0.10 sec) Be.inp -12.028666750855 OK ( 0.05 sec) Bi.inp -21538.492056252391 OK ( 0.54 sec) B.inp -24.642996122822 OK ( 0.26 sec) Bk.inp -29092.102935137133 OK ( 0.22 sec) Br.inp -2573.230344502084 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.08 sec) Cd.inp -4755.162250522527 OK ( 0.02 sec) Ce.inp -7580.953295739569 OK ( 0.19 sec) Cf.inp -32945.088998310501 OK ( 0.08 sec) C.inp -37.800453482379 OK ( 0.20 sec) Cl.inp -12.014421996940 OK ( 0.08 sec) Cm.inp -32145.587504854910 OK ( 0.10 sec) Co.inp -1380.064008932942 OK ( 0.20 sec) Cr.inp -1048.280115347599 OK ( 0.21 sec) Cs.inp -7783.852858866934 OK ( 0.34 sec) Cu.inp -1660.947580362260 OK ( 0.38 sec) Dy.inp -12424.359254432289 OK ( 0.26 sec) Er.inp -13365.376348109547 OK ( 0.18 sec) Es.inp -28975.418149043024 OK ( 0.02 sec) Eu.inp -11038.900942216123 OK ( 0.28 sec) Fe.inp -1269.185907354047 OK ( 0.03 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344728 OK ( 0.20 sec) Fr.inp -24256.533496930209 OK ( 0.23 sec) Ga.inp -141.305136524845 OK ( 0.10 sec) Gd.inp -10382.687670791553 OK ( 0.18 sec) Ge.inp -2076.605271023545 OK ( 0.47 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084750 OK ( 0.10 sec) Hg.inp -18489.969415112213 OK ( 0.48 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656390 OK ( 0.24 sec) I.inp -6277.337937891368 OK ( 0.02 sec) In.inp -5742.002592064520 OK ( 0.31 sec) Ir.inp -16809.392853649344 OK ( 0.30 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503374 OK ( 0.07 sec) La.inp -8907.178393447859 OK ( 0.08 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558710 OK ( 0.12 sec) Lu.inp -13847.754838319986 OK ( 0.11 sec) Md.inp -32034.920390459163 OK ( 0.14 sec) Mg.inp -199.838235999809 OK ( 0.04 sec) Mn.inp -1148.426745992357 OK ( 0.19 sec) Mo.inp -7.280764062212 OK ( 0.07 sec) Na.inp -162.164361900050 OK ( 0.49 sec) Nb.inp -3788.706944734595 OK ( 0.17 sec) Nd.inp -9285.360557295488 OK ( 0.51 sec) Ne.inp -128.741292431383 OK ( 0.40 sec) Ni.inp -1507.584369129011 OK ( 0.39 sec) N.inp -54.324392743876 OK ( 0.07 sec) No.inp -32781.062987846955 OK ( 0.10 sec) Np.inp -26324.227023421870 OK ( 0.09 sec) O.inp -74.916452218172 OK ( 0.08 sec) Os.inp -16293.593739778880 OK ( 0.17 sec) Pa.inp -25009.637645804327 OK ( 0.18 sec) Pb.inp -19523.620036653585 OK ( 0.33 sec) Pd.inp -4937.941493761929 OK ( 0.38 sec) P.inp -341.025422074613 OK ( 0.64 sec) Pm.inp -9651.249736044891 OK ( 0.23 sec) Po.inp -20670.502303047495 OK ( 0.20 sec) Pr.inp -8895.969300207929 OK ( 0.12 sec) Pt.inp -16995.855824396454 OK ( 0.11 sec) Pu.inp -27028.459891878862 OK ( 0.34 sec) Ra.inp -14723.104398983774 OK ( 0.10 sec) Rb.inp -2936.319637163680 OK ( 0.43 sec) Re.inp -15779.783125021449 OK ( 0.10 sec) Rh.inp -4682.991529519682 OK ( 0.06 sec) Rn.inp -21819.776384259403 OK ( 0.48 sec) Ru.inp -4438.882360361486 OK ( 0.20 sec) Sb.inp -6310.230407621423 OK ( 0.17 sec) Sc.inp -758.665287388327 OK ( 0.14 sec) Se.inp -2401.120959563853 OK ( 0.28 sec) Si.inp -289.360567005379 OK ( 0.18 sec) S.inp -398.093297681921 OK ( 0.21 sec) Sm.inp -10038.122558654841 OK ( 0.37 sec) Sn.inp -6019.814831869668 OK ( 0.20 sec) Sr.inp -3129.388218546496 OK ( 0.16 sec) Ta.inp -14795.474901677349 OK ( 0.19 sec) Tb.inp -11229.649115708398 OK ( 0.14 sec) Tc.inp -4206.714144398892 OK ( 0.09 sec) Te.inp -6614.277191170434 OK ( 0.29 sec) Th.inp -24362.665311389988 OK ( 0.33 sec) Ti.inp -849.069869775764 OK ( 0.24 sec) Tl.inp -18964.980392422702 OK ( 0.10 sec) Tm.inp -12943.673231341261 OK ( 0.34 sec) U.inp -25598.130377186066 OK ( 0.62 sec) V.inp -941.660675122608 OK ( 0.06 sec) W.inp -15283.018032218442 OK ( 0.22 sec) Xe.inp -5307.534782330837 OK ( 0.18 sec) Yb.inp -13395.794054369198 OK ( 0.12 sec) Y.inp -3333.557345854179 OK ( 0.09 sec) Zn.inp -1699.535304184784 OK ( 0.07 sec) Zr.inp -3536.662607697582 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/ATOM/regtest-1 (88 of 265) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gapw (101 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.51 sec) mol.inp -0.713831957463E+02 OK ( 12.93 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.22 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.21 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.06 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.28 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.69 sec) water_3_full.inp -12.8190719912 OK ( 0.98 sec) water_3_full_num.inp -12.8190719693 OK ( 0.89 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.99 sec) water_3_walls.inp -0.127764135533E+02 OK ( 4.65 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.77 sec) zwitt.inp -0.336338875788E+02 OK ( 3.49 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 5.31 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 4.68 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 4.91 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 5.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/SE/regtest (96 of 265) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nmr-6 (102 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gapw-4 CO.inp -111.98853660284669 OK ( 0.58 sec) CO_xastpxfh.inp -92.34078808086258 OK ( 1.52 sec) CO_xastpxfh_locall.inp -92.76703520816088 OK ( 2.07 sec) CO_xastpxfh_150Ry.inp -92.84739365620338 OK ( 2.53 sec) CO_xastpxfh_pdos.inp -92.34078808086258 OK ( 2.46 sec) H2O_gpw.inp -17.10774257570904 OK ( 2.56 sec) Ne-BP.inp -128.04346037104057 OK ( 2.26 sec) H2O_gpw_full_gapw.inp -17.10774257570903 OK ( 2.65 sec) H2O_Onopaw.inp -17.10774257570904 OK ( 2.63 sec) H2O_allnopaw.inp -16.14000416642779 OK ( 22.46 sec) H2O_Hnopaw_pp.inp -14.67461500143081 OK ( 0.46 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 0.95 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.07 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.03 sec) H2O_Onopaw_gop.inp -17.10699808931153 OK ( 2.12 sec) Fe.inp -1169.32261586006098 OK ( 0.55 sec) H2O_constant_extpot_GAPW.inp -17.15693243216056 OK ( 2.40 sec) H2O_uniform_efield_GAPW.inp -17.15696477358619 OK ( 3.93 sec) O2_xas_beta_spin.inp -20.79715367779690 OK ( 3.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gapw-4 (95 of 265) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ot-1 (103 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649562466 OK ( 2.89 sec) almo-no-deloc.inp -137.557304847840385 OK ( 2.43 sec) s-almo-no-deloc.inp -376.100811039361815 OK ( 4.81 sec) s-almo-no-deloc-odd-ne.inp -115.255611360343551 OK ( 5.35 sec) FH-chain.inp -98.108319996508996 OK ( 3.01 sec) ion-pair.inp -115.006279639494437 OK ( 23.33 sec) LiF.inp -127.539319485671683 OK ( 10.96 sec) zero-electron-frag.inp -98.728605260076506 OK ( 4.78 sec) matrix-iterate.inp -127.379124535159349 OK ( 13.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-almo-2 (93 of 265) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-cdft (104 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.15 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482422960 OK ( 0.14 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.28 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.32 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672401 OK ( 0.43 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741824 OK ( 0.31 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333243 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 0.39 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699593 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 0.41 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.29 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410261 OK ( 0.27 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843856 OK ( 0.36 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.39 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055707 OK ( 0.36 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735651 OK ( 0.31 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.47 sec) UO2-switch2binary_restart-1.inp -77.426302152735076 OK ( 0.37 sec) UO2-switch2binary_restart-2.inp -77.379440574247894 OK ( 0.41 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358864 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788224 OK ( 0.33 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 0.82 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 0.98 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617041 OK ( 0.94 sec) UO2-2x2x2-genpot_units.inp -77.461096432231159 OK ( 0.54 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.33 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 0.46 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722245 OK ( 0.36 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 0.61 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455317 OK ( 0.24 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101376 OK ( 0.58 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618369 OK ( 0.38 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 0.69 sec) UO2-2x2x2-cascade-1.inp -77.223324647988505 OK ( 2.28 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455317 OK ( 0.30 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114837 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089539 OK ( 0.30 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.25 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266393 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972895 OK ( 0.28 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232766 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543686 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915578 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499373 OK ( 0.32 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070523 OK ( 0.46 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067894 OK ( 0.20 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070594 OK ( 0.22 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853882 OK ( 1.49 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827852063 OK ( 0.17 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854621 OK ( 0.18 sec) UO2-4x4x4-fixd.inp -619.588154772237090 OK ( 0.55 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 0.92 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 0.93 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.07 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-7-2 (97 of 265) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest-2-2 (105 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.37 sec) CH4-PBE0_TC.inp -7.94392207394974 OK ( 3.75 sec) CH3-PBE0_TC.inp -7.34351803811806 OK ( 4.35 sec) CH3-PBE0_TC_LRC.inp -7.35848767039027 OK ( 6.03 sec) CH4-PBE0_TC_LRC.inp -7.96099821193426 OK ( 4.75 sec) farming-1.inp - OK ( 8.54 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715854006 OK ( 1.43 sec) Ne-periodic-shortrange.inp -772.98184640121008 OK ( 5.57 sec) wB97X-V.inp -1.11098988553847 OK ( 2.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hybrid-4 (100 of 265) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gapw-1 (106 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504458429 OK ( 2.20 sec) H2O-trunc-auto.inp -75.99943504458432 OK ( 2.47 sec) H2O-coul-0.inp -76.02314790926958 OK ( 1.63 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 4.25 sec) CH3-trunc-auto.inp -39.13005530688503 OK ( 2.85 sec) CH3-trunc-1.inp -39.36116309707273 OK ( 3.55 sec) CH3-trunc-auto-md.inp -0.387264302079E+02 OK ( 6.32 sec) CH3-coul-0.inp -39.39910229689029 OK ( 3.14 sec) h2o-respa.inp -76.02310918725325 OK ( 13.31 sec) h2o-respa_restart.inp -76.02267217093865 OK ( 9.46 sec) H2O-id-auto.inp -88.00800458675094 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hfx-periodic (99 of 265) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ps-implicit-1-1 (107 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942836 OK ( 1.55 sec) HeH-water-cdft-state-1.inp - OK ( 6.75 sec) HeH-water-cdft-state-2.inp - OK ( 4.76 sec) HeH-water-mixed-cdft-1.inp 0.318940758388 OK ( 2.39 sec) HeH-water-mixed-cdft-2.inp 0.318940758388 OK ( 2.93 sec) HeH-water-mixed-cdft-3.inp -2.564762048153118 OK ( 5.80 sec) HeH-water-mixed-cdft-4.inp -2.564762048158526 OK ( 7.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-cdft (104 of 265) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-pao-4 (108 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414043 OK ( 0.56 sec) H2O-gapw-all.inp -75.88129901177525 OK ( 0.62 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.28 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.37 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.29 sec) H2O-gapwxc-gth.inp -17.16421780562356 OK ( 1.26 sec) H2S-gapw.inp -11.26886317831780 OK ( 0.49 sec) HF_gapw_all_LB.inp -98.78814781391743 OK ( 0.74 sec) OF_gapw_all_lsd_LB.inp -174.10093734968970 OK ( 1.31 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.30 sec) He2-all.inp -5.00398521082517 OK ( 0.52 sec) He2-all-md.inp -5.02915069982156 OK ( 3.17 sec) H2O-gapw-gth-pvh.inp -17.16034506414044 OK ( 0.61 sec) H2O-gapw-all_noortho.inp -75.88145710711733 OK ( 1.60 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.54 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.64 sec) Be_GAPW.inp -14.78558413889677 OK ( 0.40 sec) Na_atom.inp -154.80563563672300 OK ( 3.73 sec) h2o_dist.inp -17.10541211309456 OK ( 1.39 sec) H2S-gapw-gop.inp -11.25667348799481 OK ( 1.34 sec) H2S-gapw-ot.inp -11.03318649928667 OK ( 0.55 sec) H2S-gapw-gop-ot.inp -11.25777225805323 OK ( 1.40 sec) xrd.inp - OK ( 0.90 sec) HF_gapw_TPSS.inp -100.48458714819155 OK ( 22.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gapw (101 of 265) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-kind (109 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681314E+03 OK ( 5.16 sec) O2-UKS-NMR-2.inp 0.681849E+03 OK ( 5.67 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 5.02 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.11 sec) O2-UKS-NMR-5.inp 0.681849E+03 OK ( 5.96 sec) O2-UKS-NMR-6.inp 0.681849E+03 OK ( 5.95 sec) O2-UKS-NMR-7.inp 0.681072E+03 OK ( 6.03 sec) O2-UKS-NMR-8.inp 0.681849E+03 OK ( 5.87 sec) O2-UKS-NMR-9.inp 0.681222E+03 OK ( 5.43 sec) O2-UKS-NMR-10.inp 0.681071E+03 OK ( 5.75 sec) O2-UKS-NMR-11.inp 0.681851E+03 OK ( 6.09 sec) O2-UKS-NMR-12.inp 0.681016E+03 OK ( 5.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nmr-uks-1 (98 of 265) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-polar (110 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ot-1 H2O.inp -17.13993294347306 OK ( 0.93 sec) H2O-print.inp -17.13993294347305 OK ( 3.13 sec) H2O-OT-1.inp -17.13993288711868 OK ( 1.21 sec) H2O-OT-2.inp -17.13993271169237 OK ( 0.97 sec) H2O-OT-3.inp -17.14010565296117 OK ( 4.11 sec) H2O-OT-4.inp -17.13983663796178 OK ( 0.65 sec) H2O-OT-5.inp -17.14028120016573 OK ( 0.38 sec) H2O-OT-6.inp -17.14023441038941 OK ( 2.10 sec) H2-1.inp -0.81434928939885 OK ( 1.32 sec) H2-2.inp -0.80551808334119 OK ( 1.12 sec) H2-3.inp -0.81893458480537 OK ( 1.38 sec) Ar-14.inp -20.95260103651539 OK ( 0.24 sec) Ar-15.inp -20.94915328744438 OK ( 0.34 sec) Ar-16.inp -20.95260103651539 OK ( 0.22 sec) Ar-17.inp -20.94915310647806 OK ( 0.28 sec) Ar-18.inp -20.95260103651540 OK ( 0.24 sec) Ar-19.inp -20.94915329488924 OK ( 0.28 sec) Ar-20.inp -20.95260103651539 OK ( 0.20 sec) Ar-21.inp -20.94915329581156 OK ( 0.29 sec) H2O-7.inp -16.61131960956055 OK ( 0.31 sec) H2O-8.inp -16.81098263922691 OK ( 1.23 sec) H2O-9.inp -16.81101028393631 OK ( 0.73 sec) H2O-10.inp -16.81101154661029 OK ( 0.91 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 2.08 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 1.65 sec) H2O-OT-ASPC-3.inp -17.13994199189049 OK ( 2.26 sec) H2O-OT-ASPC-4.inp -17.13994198373828 OK ( 2.01 sec) H2O-OT-ASPC-5.inp -17.13993068768174 OK ( 1.09 sec) H2O-OT-ASPC-6.inp -17.13941008477994 OK ( 0.86 sec) H2O-bs_input.inp -17.13993294347306 OK ( 0.93 sec) H2O-broyden-1.inp -17.16150836032287 OK ( 2.27 sec) H2O-broyden-2.inp -17.16049547937293 OK ( 2.13 sec) H2O-inverse_up.inp -17.14017488222629 OK ( 1.75 sec) H2O-magnetic.inp 0.00000000 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ot-1 (103 of 265) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-5 (111 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.60 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.40 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.65 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.43 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.48 sec) no-gapw-1.inp 0.239535E+04 OK ( 4.56 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.90 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.74 sec) no-gapw-4.inp 0.380130E+03 OK ( 3.85 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.48 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.50 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.50 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 5.37 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 5.09 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.08 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.74 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.23 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.06 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.25 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.40 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.35 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nmr-6 (102 of 265) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nmr-1 (112 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725417859 OK ( 4.03 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266031 OK ( 4.75 sec) Ar_mixed_cuboidal.inp -21.07447022552282 OK ( 9.51 sec) Ar_mixed_cylindrical.inp -21.07447169544830 OK ( 9.49 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467271 OK ( 1.17 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467269 OK ( 1.09 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550722 OK ( 2.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ps-implicit-1-1 (107 of 265) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ot-2 (113 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488256950 OK ( 2.12 sec) ZrF2-PM6.inp -986.05934590960499 OK ( 0.72 sec) Hg_cat.inp -17.60873200000000 OK ( 0.14 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.04 sec) Fe2.inp -841.18110698087833 OK ( 0.23 sec) FeC.inp -545.05816363206623 OK ( 0.22 sec) FeH_1cat.inp -427.83088810217498 OK ( 0.24 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.16 sec) FeH_8cat.inp -46.77363824958211 OK ( 0.22 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.04 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342579 OK ( 1.90 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488256950 OK ( 2.20 sec) CH3Cl2.inp -675.24590158166916 OK ( 1.51 sec) c2h5cl.inp -567.95662868872796 OK ( 10.83 sec) sio2.inp -655.26147156431978 OK ( 4.08 sec) stp1.inp -1789.84713338782581 OK ( 0.17 sec) stp2.inp -1866.80999960499935 OK ( 0.25 sec) stp3.inp -1830.57737362866033 OK ( 0.24 sec) stp4.inp -1855.59205973408052 OK ( 0.21 sec) stp6.inp -1789.84713338782581 OK ( 0.18 sec) scan_zn_1w_cp2k.inp -282.31129947389280 OK ( 1.99 sec) zn_1w_debug.inp -329.29454943696112 OK ( 10.86 sec) H2O-32.inp -10178.11028409525898 OK ( 2.75 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.35 sec) 2h2o_disp1.inp -649.05174548613400 OK ( 0.18 sec) 2h2o_disp2.inp -649.05174548613400 OK ( 0.18 sec) 2h2o_disp3.inp -649.14047694570968 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest-2-2 (105 of 265) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-almo-1 (114 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.44 sec) h2o_LRraman_loc.inp 0.00915 OK ( 6.19 sec) h2o_LRraman_noort.inp 0.02330 OK ( 3.57 sec) H2O_md_polar.inp 0.63532 OK ( 15.66 sec) xTB_LRraman.inp 0.80485 OK ( 0.23 sec) xTB_LRraman_loc.inp 0.80485 OK ( 0.24 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 2.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-polar (110 of 265) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-1-4 (115 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-kind ch2o_1.inp -22.56644338703100 OK ( 0.48 sec) ch2o_2.inp -22.56644338703100 OK ( 0.55 sec) ch2o_3.inp -59.93603129436929 OK ( 0.56 sec) ch2o_4.inp -59.93603129436873 OK ( 0.55 sec) ch2o_5.inp -22.56644338703100 OK ( 0.53 sec) ch2o_6.inp -59.93603129436944 OK ( 0.60 sec) ch2o_7.inp -22.56644338703100 OK ( 0.49 sec) ch2o_8.inp -22.56644338703100 OK ( 0.50 sec) ch2o_9.inp -22.56644338703100 OK ( 0.48 sec) H2_upf.inp -1.13501866671459 OK ( 4.79 sec) H2O_upf.inp -17.11482921469273 OK ( 8.56 sec) CH2O_upf.inp -22.74204000307874 OK ( 11.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-kind (109 of 265) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest-3-4 (116 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gapw-1 CO.inp -110.24233125201572 OK ( 0.39 sec) CO_xastphh.inp -100.25171072116765 OK ( 0.58 sec) CO_xastphh_r.inp -90.51322995242352 OK ( 1.40 sec) CO_xastpfh.inp -79.09997117400219 OK ( 1.76 sec) CH3SH_xastpfh_overlap.inp -430.51912534155133 OK ( 13.74 sec) CH3SH_xastpfh_list.inp -430.51907934798209 OK ( 4.14 sec) c8_pmix_gapw_all.inp -302.63376739633395 OK ( 4.87 sec) c8_pmix_gapw_all_xashh.inp -297.77088288769153 OK ( 3.92 sec) c8_broy_gapw_all.inp -303.76231051465652 OK ( 1.10 sec) c8_broy_gapw_all_xashh.inp -296.95066303780197 OK ( 9.13 sec) CO_xastpfh_gsot.inp -79.09997113686539 OK ( 2.84 sec) CO_xastpflex.inp -104.77564814878806 OK ( 6.05 sec) CO_xastpflex_c0.3l0.7.inp -96.35022998221288 OK ( 0.87 sec) CO_xastpflex_c0.3.inp -96.24333752598567 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gapw-1 (106 of 265) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mp2-3 (117 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005858 OK ( 6.52 sec) H2_dist_0.9_pao.inp -1.153696829899701 OK ( 7.20 sec) H2_dist_1.2_pao.inp -1.105593015895805 OK ( 5.95 sec) H2_dist_0.9_GP.inp -1.153605590906452 OK ( 0.46 sec) H2_dist_0.9_NN.inp -1.153602373738166 OK ( 2.77 sec) H2_dist_0.9_LAZY.inp -1.153510619357172 OK ( 0.46 sec) H2_GP_pot_checkforces.inp - OK ( 3.19 sec) H2_GP_overlap_checkforces.inp - OK ( 2.75 sec) H2_GP_r12_checkforces.inp - OK ( 3.04 sec) H2_LAZY_checkforces.inp - OK ( 3.05 sec) H2_NN_r12_checkforces.inp - OK ( 4.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-pao-4 (108 of 265) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sccs-2 (118 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703269 OK ( 6.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sccs-2 (118 of 265) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dm-ls-scf-3 (119 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276399 OK ( 4.82 sec) CH3_GPW.inp -7.299545357478260 OK ( 8.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mp2-3 (117 of 265) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hole-funct (120 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 10.32 sec) JAC_us.inp -0.123302841454E+03 OK ( 10.64 sec) JAC_gen.inp -0.125331681881E+03 OK ( 10.56 sec) arginine.inp 0.109450724370E+00 OK ( 0.24 sec) arginine0.inp 0.115267385339E+00 OK ( 0.25 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.19 sec) water_reord.inp 0.183700943310E-02 OK ( 0.59 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.36 sec) liquid.inp -0.857747949868E+02 OK ( 1.06 sec) wat125.inp -0.201482786158E+01 OK ( 0.39 sec) wat125_Tanneal.inp 125.767 OK ( 0.34 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.37 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.74 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.11 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.09 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.28 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.66 sec) acn-2.inp - OK ( 1.07 sec) H2OFe-5_75-2.inp - OK ( 0.31 sec) I3.inp 0.130398739829E+02 OK ( 0.16 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-5 (111 of 265) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/MC/regtest (121 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-almo-1 almo-x.inp -137.653122943845347 OK ( 2.18 sec) almo-guess.inp -137.653042892985866 OK ( 4.80 sec) almo-scf.inp -137.652214083394568 OK ( 5.50 sec) almo-d.inp -85.963944793037797 OK ( 8.64 sec) almo-fullx.inp -137.653899517154883 OK ( 2.68 sec) almo-fullx-then-scf.inp -137.653043387275517 OK ( 3.98 sec) almo-then-wannier.inp -137.653091045560501 OK ( 2.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-almo-1 (114 of 265) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest-3-2 (122 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.39 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.27 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.02 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.40 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 1.89 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.85 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.88 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.50 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.82 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.67 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.67 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.94 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.59 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.42 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 10.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nmr-1 (112 of 265) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-bs (123 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167793 OK ( 0.30 sec) N3-2.inp -29.65932125326008 OK ( 1.42 sec) N3-3.inp -29.49104040641650 OK ( 1.48 sec) N3-4.inp -29.21393266858996 OK ( 1.44 sec) N3-5.inp -29.50636857433579 OK ( 2.42 sec) N3-6.inp -29.47155900748972 OK ( 1.36 sec) N3-7.inp -29.34245996480404 OK ( 1.52 sec) N3-8.inp -27.49588880552268 OK ( 0.98 sec) N3-9.inp -29.51855564115638 OK ( 1.05 sec) N3-10.inp -29.76885496566687 OK ( 0.73 sec) H2O-sic-ad-1.inp -16.09479367271416 OK ( 0.40 sec) H2O-sic-ad-2.inp -16.19211475613392 OK ( 0.57 sec) H-1.inp -0.48747822927140 OK ( 0.29 sec) H-2.inp -0.48747588716604 OK ( 0.22 sec) H2O-1.inp -15.42239209735922 OK ( 0.25 sec) H2O.inp -17.16150637179565 OK ( 1.02 sec) H2O-dist-1.inp -34.28553811389432 OK ( 0.41 sec) H2O-dist-2.inp -34.28553811389432 OK ( 0.50 sec) H2O-dist-3.inp -34.28553811389433 OK ( 0.50 sec) H2O-dist-4.inp -34.28553811389432 OK ( 0.45 sec) H2O-dist-8.inp -33.47012389901160 OK ( 0.24 sec) H2_trip.inp -0.71619563505474 OK ( 0.55 sec) C-sic-1.inp -5.25260234791275 OK ( 1.19 sec) C-sic-2.inp -5.28420620593517 OK ( 0.75 sec) C_ot.inp -5.33746454516257 OK ( 0.35 sec) C_fermi.inp -5.34109284627950 OK ( 0.35 sec) Al_fermi.inp -8.17296838739047 OK ( 1.88 sec) H2O-plan-2.inp - OK ( 1.29 sec) H2O-plan-3.inp - OK ( 4.20 sec) H2O-broy.inp -15.92280592863546 OK ( 0.44 sec) H2O-dist-17.inp -33.47012389901160 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ot-2 (113 of 265) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dft-filtermat (124 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668843519 OK ( 4.78 sec) Al2O3.inp -202.455703790501730 OK ( 2.62 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.90 sec) Co_complex.inp -134.129933981663271 OK ( 1.08 sec) N3_rp_md.inp -270.165560049583178 OK ( 7.69 sec) N3_dp_md.inp -270.165693708853723 OK ( 7.55 sec) N3_rp_dp_md.inp -270.165612978419006 OK ( 8.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest-3-4 (116 of 265) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nmr-4 (125 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 2.99 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832581 OK ( 3.21 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762995 OK ( 0.65 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057248 OK ( 0.67 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241285 OK ( 0.29 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730585 OK ( 1.47 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822982 OK ( 0.56 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835400 OK ( 2.99 sec) CH_GV09_1.0.inp -4.43307760725415 OK ( 4.92 sec) H2O_GV09_1.0.inp -13.36025091212545 OK ( 5.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hole-funct (120 of 265) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-7 (126 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.68 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 2.47 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.43 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.34 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.03 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345776 OK ( 2.17 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.36 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 2.89 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 2.56 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.47 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.24 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 1.29 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.04 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 0.75 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.18 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 0.94 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.74 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 1.63 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 0.93 sec) water_charge_array.inp -0.396436748361E-03 OK ( 0.96 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.85 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.97 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.18 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.13 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.29 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.26 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 2.79 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-1-4 (115 of 265) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-pol (127 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.36 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.34 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.29 sec) H2_curvy-1.inp -27.808687287775612 OK ( 1.21 sec) H2_curvy-2.inp -27.808687287775612 OK ( 3.59 sec) H2_curvy-3.inp -27.808687287775612 OK ( 1.39 sec) H2O-chebyshev-01.inp -32.574187281046811 OK ( 1.19 sec) H2O-ewindow-01.inp -17.178459065025770 OK ( 5.89 sec) H2O-dft-ecube.inp -51.496123149381305 OK ( 3.90 sec) H2O-dipole.inp 0.48621123 OK ( 2.39 sec) H2O-restart-write.inp -51.496123149381305 OK ( 2.39 sec) H2O-restart-read.inp -51.496123418414065 OK ( 1.08 sec) H2O-restart-read-curvy.inp -51.496124073690730 OK ( 1.53 sec) H2O-curvy-prop.inp -17.163926787927693 OK ( 2.52 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.29 sec) H2O-dftb-tc2-2.inp -65.156509348964889 OK ( 0.29 sec) ch4_DIIS-TRS4.inp -7.995026750654196 OK ( 0.71 sec) cho_DIIS-TRS4.inp -22.137028020221308 OK ( 1.21 sec) C_TRS4.inp -5.308660380260356 OK ( 3.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dm-ls-scf-3 (119 of 265) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-6 (128 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.73 sec) MC_QS_restart.inp -51.34909000 OK ( 1.97 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.45 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.48 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.81 sec) canonical.inp 0.55333815 OK ( 0.16 sec) canonical_bias.inp 0.38566238 OK ( 0.45 sec) virial.inp -.723498E+03 OK ( 0.64 sec) hmc.inp -2.49775342 OK ( 10.80 sec) MC_QS_cluster.inp -123.50714373284492 OK ( 18.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/MC/regtest (121 of 265) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ps-implicit-1-2 (129 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641308314 OK ( 7.43 sec) Si_bulk8-2.inp -31.297821641277427 OK ( 7.50 sec) Si_bulk8-3.inp -31.297821641282869 OK ( 7.15 sec) Si_bulk8-4.inp -31.297821641278826 OK ( 7.66 sec) Si_bulk8-5.inp -31.297821638700064 OK ( 7.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dft-filtermat (124 of 265) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest-2-1 (130 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833892975 OK ( 8.12 sec) cu2cl6_m3_std.inp -169.43148332347536 OK ( 8.36 sec) cu2cl6_m1_clp6cud9.inp -183.98920658851330 OK ( 8.09 sec) cu2cl6_m3_clp6cud9.inp -183.76051965977976 OK ( 7.94 sec) o2.inp -31.67129696553552 OK ( 7.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-bs (123 of 265) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dft-vdw-corr-2 (131 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743431 OK ( 2.15 sec) H2O-3.inp -23.374149178307547 OK ( 7.66 sec) N3-rp_colvar.inp -270.215634431172816 OK ( 7.21 sec) Periclase.inp -44.998481897028569 OK ( 2.72 sec) Periclase_2.inp -42.823082231515627 OK ( 5.92 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 2.75 sec) LM-KSDO.inp -5270.28169316254389 OK ( 3.48 sec) LM-KSDO-D.inp -5270.37710158089885 OK ( 5.61 sec) SiO2.inp -2190.75485660189725 OK ( 6.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest-3-2 (122 of 265) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sparsity (132 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400312 OK ( 3.31 sec) si8_broy_kry.inp -31.06534449820174 OK ( 5.61 sec) si8_broy_kry_r.inp -31.06537126808582 OK ( 11.91 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 3.22 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 3.35 sec) si8_broy_lsd.inp -31.14863007679918 OK ( 5.53 sec) md-01.inp -0.116386167897E+01 OK ( 4.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-7 (126 of 265) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-admm-2 (133 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.78 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.44 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.43 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 6.28 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.62 sec) c2h2_list-1.inp 0.287924E+03 OK ( 3.43 sec) no_list-1.inp 0.105739E+04 OK ( 4.73 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.33 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.74 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.87 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.42 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.40 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 6.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nmr-4 (125 of 265) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-double-hybrid-2 (134 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.07 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 10.00 sec) deca_cg.inp -0.710872118265617 OK ( 0.30 sec) deca_sc.inp -0.252779471272457 OK ( 0.45 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.04 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.06 sec) nacl_cg.inp -160.303854183954741 OK ( 1.72 sec) nacl_sc.inp -160.303854183864075 OK ( 2.59 sec) quartz_cg.inp 0.110910625643E+02 OK ( 11.76 sec) quartz_sc.inp 0.110910625668E+02 OK ( 11.95 sec) flibe.inp -0.117512040363E+01 OK ( 0.14 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-2020-09-19_22-35-16/tests/Fist/regtest-pol (127 of 265) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest (135 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508284 OK ( 4.00 sec) H2O_DSD-BLYP.inp -76.311305833142640 OK ( 4.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-double-hybrid-2 (134 of 265) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dm-ls-scf-1 (136 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797674 OK ( 4.50 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672590 OK ( 5.08 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209139 OK ( 5.81 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230160 OK ( 1.02 sec) Ar_neumann.inp -21.07453252008636 OK ( 9.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ps-implicit-1-2 (129 of 265) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-admm-dm (137 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 0.91 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 0.59 sec) JAC_distr.inp -0.123353543684E+03 OK ( 11.25 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.26 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.13 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.77 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.41 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.13 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.62 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.17 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.10 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.65 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.66 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.61 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 0.64 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 0.57 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 0.58 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 0.59 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 0.61 sec) cubane_15.inp 0.1143720633 OK ( 0.35 sec) cubane_0.inp 0.1143720633 OK ( 0.34 sec) cf_genpot_debug.inp - OK ( 0.21 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.09 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 0.60 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.69 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.08 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.09 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.34 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.36 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.29 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.29 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-6 (128 of 265) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-md-extrap (138 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587666 OK ( 0.98 sec) Ar-ref-2.inp -42.09263109461521 OK ( 1.14 sec) Ar-ref-3.inp -42.11488990470021 OK ( 5.91 sec) Ar-ref-4.inp -42.28547136845754 OK ( 6.88 sec) Ar-ref-5.inp -42.11488990470015 OK ( 3.01 sec) Ar-ref-6.inp -42.28547136845757 OK ( 3.56 sec) Ar-ref-7.inp -42.28547136845753 OK ( 3.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sparsity (132 of 265) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-double-hybrid-3 (139 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287981 OK ( 4.43 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371465 OK ( 4.89 sec) CH3-BP-CAUCHY.inp -7.36936246287981 OK ( 4.33 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371465 OK ( 4.88 sec) CH4-BP-MO_DIAG.inp -8.07859057522782 OK ( 2.97 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522782 OK ( 2.86 sec) CH4-BP-NONE.inp -8.07630758920469 OK ( 3.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-admm-2 (133 of 265) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ps-implicit-2-3 (140 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320111 OK ( 4.02 sec) CH3_B2PLYP_allelec.inp -39.834792818663978 OK ( 9.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-double-hybrid-3 (139 of 265) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-2-2 (141 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.06 sec) c2h4.inp -311.78373390456767 OK ( 0.06 sec) ch2o.inp -475.58698781898636 OK ( 0.12 sec) ch4.inp -180.05471494670985 OK ( 0.07 sec) ch4-restart.inp -180.05471494670988 OK ( 0.03 sec) h2o.inp -348.56201315272000 OK ( 0.27 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.42 sec) h2op.inp -325.35457974557698 OK ( 0.12 sec) hcn.inp -346.49686119222838 OK ( 0.07 sec) hf.inp -499.98506659307861 OK ( 0.32 sec) nh4.inp -256.98965446201572 OK ( 0.12 sec) st.inp -2068.33296097918947 OK ( 0.73 sec) ch4-ot.inp -180.05385433113020 OK ( 0.28 sec) h2o_lsd-ot.inp -348.56201309940303 OK ( 6.45 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.39 sec) NO2-ROKS.inp -746.41195758854042 OK ( 0.42 sec) hf_z.inp -499.28113628477752 OK ( 0.35 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.14 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.07 sec) b2h6_pm6.inp -191.26932146375478 OK ( 0.30 sec) ch2o_pm6.inp -440.23051289700771 OK ( 0.28 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.23 sec) md.inp -233.396761017515018 OK ( 1.79 sec) O2-ROKS-PM6.inp -580.14588779285612 OK ( 0.45 sec) hcl.inp -279.22122951626687 OK ( 4.30 sec) hcl_ot.inp -279.22471953348594 OK ( 11.32 sec) hcl_z.inp -279.21403016786417 OK ( 4.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest-2-1 (130 of 265) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-epr-1 (142 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.42 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.22 sec) dftd3_t6.inp -84.2986351038 OK ( 2.51 sec) dftd3_t7.inp -84.2986244998 OK ( 2.47 sec) dftd3_t8.inp -0.00115782786021 OK ( 3.68 sec) dftd3_t9.inp -0.00115772641844 OK ( 1.27 sec) dftd3_t10.inp -0.00117296325816 OK ( 1.41 sec) dftd3_t11.inp -84.2986400085 OK ( 2.64 sec) dftd3_t12.inp -0.00117296325816 OK ( 1.43 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.49 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.38 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.39 sec) argon-vdW-DF1.inp -85.04054534692186 OK ( 1.01 sec) argon-vdW-DF2.inp -85.20254545254929 OK ( 1.02 sec) argon-vdW-DF-cx.inp -84.54205188165831 OK ( 1.05 sec) argon-vdW-DF1-C09.inp -84.50117957603338 OK ( 1.09 sec) argon-vdW-DF-optB88.inp -84.83650261177445 OK ( 1.66 sec) argon-vdW-DF-optPBE.inp -84.83934531955920 OK ( 1.67 sec) argon-vdW-DF2-b86r.inp -84.62927314675949 OK ( 1.01 sec) argon-vdW-DF-cx0p.inp -42.30331559084074 OK ( 11.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dft-vdw-corr-2 (131 of 265) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-4 (143 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523585 OK ( 5.27 sec) CH3-BP-NONE_DM.inp -7.36784986947986 OK ( 4.51 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149081 OK ( 5.08 sec) CH4-BP-NONE_DM.inp -8.07630758920489 OK ( 3.23 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364827 OK ( 3.37 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825752 OK ( 2.73 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554872 OK ( 3.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-admm-dm (137 of 265) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-3 (144 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055038402 OK ( 0.90 sec) H2-big-2.inp -27.808422055525504 OK ( 0.81 sec) H2-big-3.inp -27.808586398677392 OK ( 0.88 sec) H2-big-4.inp -27.808505168772413 OK ( 0.92 sec) H2-big-5.inp -18.233645147452204 OK ( 0.44 sec) H2-big-6.inp -18.233645147452204 OK ( 0.34 sec) H2-big-7.inp -27.808422055038402 OK ( 1.62 sec) H2-big-8.inp -27.808422055038402 OK ( 1.59 sec) H2-big-9.inp -27.808395635728722 OK ( 0.90 sec) H2-big-10.inp -27.861568615638255 OK ( 3.44 sec) H2-big-11.inp -27.861589407775963 OK ( 6.79 sec) H2-big-12.inp -27.808422055038402 OK ( 0.98 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 1.35 sec) H2-big-nimages.inp -27.808422055038395 OK ( 0.93 sec) H2O-32-dftb-ls-2.inp -32.574187281046811 OK ( 0.34 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.08 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dm-ls-scf-1 (136 of 265) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hybrid-3 (145 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922022496 OK ( 0.96 sec) extrap-2.inp -34.29743946996198 OK ( 1.12 sec) extrap-3.inp -34.29743946992696 OK ( 1.06 sec) extrap-4.inp -23.96815293124134 OK ( 1.16 sec) extrap-5.inp -34.29743946992697 OK ( 1.06 sec) extrap-6.inp -34.29743970376290 OK ( 0.98 sec) extrap-7.inp -24.76638357918479 OK ( 1.25 sec) extrap-8.inp -34.29743792263453 OK ( 0.89 sec) extrap-9.inp -34.29743942804556 OK ( 1.20 sec) extrap-10.inp -34.29743946992694 OK ( 1.05 sec) extrap-1-far.inp -34.03789069166108 OK ( 1.02 sec) extrap-2-far.inp -34.03789067208682 OK ( 0.93 sec) extrap-3-far.inp -34.03789067213864 OK ( 1.00 sec) extrap-4-far.inp -34.03789067214988 OK ( 0.97 sec) extrap-5-far.inp -34.03789067213850 OK ( 0.96 sec) extrap-6-far.inp -34.03789055570321 OK ( 1.09 sec) extrap-7-far.inp -34.03789064672499 OK ( 1.09 sec) extrap-8-far.inp -34.03789067213768 OK ( 0.99 sec) extrap-9-far.inp -34.03789088339512 OK ( 1.31 sec) extrap-10-far.inp -34.03789067213847 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-md-extrap (138 of 265) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-excl-R (146 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134863 OK ( 15.33 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042297 OK ( 7.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ps-implicit-2-3 (140 of 265) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-3 (147 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.05 sec) c2h4.inp -311.78373390456767 OK ( 0.07 sec) ch2o.inp -475.58698781898789 OK ( 0.13 sec) ch4.inp -180.05471494670985 OK ( 0.08 sec) ch4-restart.inp -180.05471494670988 OK ( 0.03 sec) h2o.inp -348.56201315272006 OK ( 0.27 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.46 sec) h2op.inp -325.35457974557698 OK ( 0.13 sec) hcn.inp -346.49686119222838 OK ( 0.07 sec) hf.inp -499.98506659307861 OK ( 0.29 sec) nh4.inp -256.98965446201515 OK ( 0.13 sec) st.inp -2068.33296097570201 OK ( 0.68 sec) ch4-ot.inp -180.05385433113020 OK ( 0.30 sec) h2o_lsd-ot.inp -348.56201309940298 OK ( 6.28 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509704 OK ( 0.44 sec) NO2-ROKS.inp -746.41195754911757 OK ( 0.40 sec) c2h4_rm1.inp -306.76506723638971 OK ( 0.07 sec) h2op_2.inp -329.25843416818685 OK ( 1.24 sec) h2po4.inp -2630.34613336807979 OK ( 3.61 sec) geom.inp -5484.98115383713321 OK ( 4.68 sec) b2h6_pm6.inp -191.26932146375444 OK ( 0.30 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.26 sec) hcn_pm6.inp -314.52868313880765 OK ( 0.22 sec) H2O-MNDOD.inp -351.41062850631874 OK ( 0.42 sec) hcl.inp -277.98253318495546 OK ( 0.10 sec) brcl.inp -421.70439235700331 OK ( 0.13 sec) sih_x.inp -96.26092844300449 OK ( 0.09 sec) sih_y.inp -96.26092844300442 OK ( 0.08 sec) tio.inp -349.24954119989440 OK ( 0.13 sec) tio_noheader.inp -349.24954119989440 OK ( 0.11 sec) H2O-MNDO-si.inp -351.41062850810090 OK ( 0.08 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.05 sec) h2o_gks.inp -312.50238362395925 OK ( 0.06 sec) h2o_gks_p.inp -312.50255232278539 OK ( 1.47 sec) h2o_gks_e.inp -312.28506268671032 OK ( 1.13 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.40 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.43 sec) ice-ewald-r_cut.inp -2502.01852258319104 OK ( 0.39 sec) dimer_atprop.inp -697.08211512090838 OK ( 1.15 sec) h2o_vib.inp 1922.908914 OK ( 2.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest (135 of 265) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-excl-G (148 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842983 OK ( 3.07 sec) H2O-meta.inp -17.16168353866058 OK ( 3.03 sec) H2O-meta_res0.inp -17.16173774136891 OK ( 1.37 sec) H2O-meta_res1.inp -17.16200759021129 OK ( 0.73 sec) H2O-meta_res2.inp -17.16019189141384 OK ( 1.87 sec) H2O-meta_res3.inp -17.16211383662708 OK ( 1.77 sec) H2O-tpss.inp -34.47564039700902 OK ( 1.36 sec) H2O-tpss_new.inp -34.47564039700900 OK ( 1.26 sec) farming.inp - OK ( 2.47 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 2.92 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 1.67 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 1.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-2-2 (141 of 265) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/ATOM/regtest-2 (149 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223284 OK ( 3.38 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401852 OK ( 1.84 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312665 OK ( 1.98 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702179 OK ( 5.17 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245447843 OK ( 1.66 sec) Li-hybrid-MCY3.inp -7.46323602712942 OK ( 6.35 sec) Ne-hybrid-MCY3.inp -128.86159937474579 OK ( 2.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hybrid-3 (145 of 265) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-lrigpw (150 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 8.42 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 9.46 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.75 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 6.78 sec) H2Om.inp -75.90112324269151 OK ( 3.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-epr-1 (142 of 265) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-lrigpw-2 (151 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.12 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.24 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.12 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.38 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.14 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.19 sec) al2o3.inp -0.281494799779E+03 OK ( 0.58 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.47 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.34 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.29 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.36 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.38 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.24 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.32 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.28 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.64 sec) NaCl.inp -0.754271873807E+02 OK ( 0.35 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.23 sec) water_2_TS.inp -0.0007023080 OK ( 1.91 sec) water_2_TS_CG.inp -0.0034700359 OK ( 4.11 sec) argon.inp -0.0001787063 OK ( 1.82 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.39 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.46 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.07 sec) agpt.inp -0.292077327941E+01 OK ( 0.70 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.10 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.02 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.02 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-3 (144 of 265) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-admm-3 (152 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.22 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.64 sec) nh3-meta-ref.inp - OK ( 0.42 sec) nh3-meta-ref2.inp - OK ( 0.15 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.57 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.69 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.70 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.72 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.71 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.81 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.67 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.08 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.24 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.25 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.18 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.23 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.09 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.22 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.26 sec) loop.inp -0.110975214201E+01 OK ( 0.34 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 ( 0.20 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.08 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.10 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.15 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.09 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.61 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.23 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.47 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.21 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 ( 0.64 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.54 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.12 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.14 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.49 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.80 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.63 sec) nh3-meta-walks_2r.inp 0.146633526489E-01 OK ( 0.53 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.13 sec) lewis.inp -25.423499443424973 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-4 (143 of 265) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-3 (153 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137119 OK ( 0.59 sec) C4H10-qmmm-gauss-1.inp -27.99615935897754 OK ( 0.42 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.51 sec) C4H10-qmmm-gauss-3.inp -16.28646466174765 OK ( 1.02 sec) C4H10-qmmm-gauss-4.inp -14.20640099562790 OK ( 0.98 sec) C4H10-qmmm-gauss-5.inp -14.20640099562809 OK ( 0.94 sec) C4H10-qmmm-gauss-6.inp -14.20640099562841 OK ( 1.03 sec) C4H10-qmmm-gauss-7.inp -14.93841856837091 OK ( 0.96 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.51 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.66 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.49 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.19 sec) sio2-qmmm-gauss-1.inp -487.25602648637437 OK ( 1.08 sec) sio2-qmmm-gauss-2.inp -487.31898448589362 OK ( 1.09 sec) sio2-qmmm-gauss-3.inp -488.02714102072400 OK ( 0.74 sec) constr.inp -28.2314151411 OK ( 2.22 sec) C4H10-qmmm-gauss-12.inp -14.20640099562816 OK ( 1.01 sec) constr_hb_mm.inp -30.72831524249791 OK ( 1.82 sec) constr_hb_qm.inp -30.55019251858428 OK ( 1.78 sec) water_3_dist.inp -0.171314409828E+02 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-3 (147 of 265) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gw-cubic (154 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.16 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 ( 0.12 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.15 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.14 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.13 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.12 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.12 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.12 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-excl-R (146 of 265) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-double-hybrid-1 (155 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346231610729 OK ( 5.52 sec) H2O_B2PLYP.inp -76.294872753305071 OK ( 4.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-double-hybrid-1 (155 of 265) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mp2-4 (156 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.11 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.13 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.14 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.12 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.14 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.15 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-excl-G (148 of 265) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sym-3 (157 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.25 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.04 sec) He_3.inp -1.416270865184 OK ( 0.03 sec) He_4.inp -1.344280962964 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.07 sec) F_2.inp -24.171954774816 OK ( 0.09 sec) F_3.inp -24.171954774816 OK ( 0.06 sec) F_4.inp -23.517790822115 OK ( 0.06 sec) F_5.inp -23.437623684262 OK ( 0.06 sec) U.inp -25598.253318868799 OK ( 5.35 sec) Ru.inp -15.9518066199 OK ( 2.13 sec) Ru_basis.inp -15.951806619855 OK ( 0.05 sec) Ru_conf.inp -15.9897774741 OK ( 3.37 sec) atom_1.inp -0.462506882641 OK ( 0.05 sec) atom_2.inp -0.356859139125 OK ( 0.06 sec) atom_3.inp -0.462506882641 OK ( 0.05 sec) atom_4.inp -0.146531730136 OK ( 0.06 sec) atom_5.inp -0.462506882641 OK ( 0.05 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.02 sec) slater_0.inp -2.847630187388 OK ( 0.02 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046113 OK ( 0.20 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.04 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0620393339 OK ( 0.12 sec) slater_7.inp -2.8616551247 OK ( 0.84 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.21 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751076 OK ( 2.61 sec) C.inp -37.799871796427 OK ( 0.24 sec) C_ADMM.inp -37.758721798836 OK ( 0.25 sec) C_tpss.inp -37.801438870459 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/ATOM/regtest-2 (149 of 265) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-6-4 (158 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198517 OK ( 3.14 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522782 OK ( 2.89 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105875 OK ( 3.01 sec) CH4-BP-CAUCHY.inp -8.07859057522782 OK ( 2.82 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105875 OK ( 3.13 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554872 OK ( 3.23 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003749191 OK ( 3.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-admm-3 (152 of 265) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/LIBTEST (159 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615062 OK ( 1.19 sec) HeH-cdft-state-1.inp 0.048406444545 OK ( 1.62 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 1.81 sec) HeH-mixed-cdft-1.inp 509.054275707525 OK ( 0.36 sec) HeH-mixed-cdft-2.inp 509.054275707525 OK ( 0.37 sec) HeH-mixed-cdft-3.inp 544.950180204527 OK ( 0.42 sec) HeH-mixed-cdft-11.inp 616.641603573013 OK ( 0.37 sec) HeH-mixed-cdft-4.inp -2.432588089626533 OK ( 0.53 sec) HeH-mixed-cdft-5.inp -2.432588089626533 OK ( 0.51 sec) HeH-mixed-cdft-6.inp -2.438344396867000 OK ( 1.59 sec) HeH-mixed-cdft-7.inp -2.438344396867782 OK ( 1.62 sec) HeH-mixed-cdft-12.inp -2.84548287253433 OK ( 0.38 sec) HeH-mixed-cdft-8.inp 509.054275707526 OK ( 0.51 sec) HeH-mixed-cdft-9.inp -2.432588089626534 OK ( 0.61 sec) HeH-mixed-cdft-10.inp -2.438344396866958 OK ( 2.35 sec) HeH-mixed-cdft-13.inp -2.84548287253433 OK ( 0.53 sec) HeH-mixed-cdft-14.inp -2.432588089626534 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-3 (153 of 265) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-5-vib (160 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731290594 OK ( 4.60 sec) H2_tz2p_lri_diag.inp -1.05776908391901 OK ( 1.62 sec) H2_tz2p_lri_ot.inp -1.10263848158069 OK ( 1.91 sec) O2_opt_lribas.inp 0.0001055025 OK ( 2.06 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 1.84 sec) O2_debug_ints.inp - OK ( 1.52 sec) H2O_lri_stress.inp -17.14960221356089 OK ( 1.29 sec) H2O_lri_inv_autoselect.inp -17.14529622380724 OK ( 0.72 sec) H2O_lri_shg.inp -10.25090613732908 OK ( 0.93 sec) H2O_lri_molopt.inp -17.16068954306331 OK ( 6.73 sec) H2O_lri_ppl.inp 0.00096169 OK ( 5.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-lrigpw (150 of 265) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hfx-stress (161 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557464099 OK ( 5.91 sec) H2O_ADMM_MP2.inp -17.098151921330548 OK ( 9.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mp2-4 (156 of 265) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-admm-1 (162 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599546022368 OK ( 5.67 sec) 2H2O_dpa_2.inp -34.38594660131676 OK ( 6.11 sec) 2H2O_dpa_3.inp -34.38555808566160 OK ( 6.14 sec) 2H2O_dpa_4.inp -34.32111674485514 OK ( 5.06 sec) 2H2O_dpa_5.inp -34.38555819807942 OK ( 8.69 sec) 2H2O_dpa_6.inp -34.32111663866216 OK ( 7.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-lrigpw-2 (151 of 265) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sym-4 (163 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664238 OK ( 1.17 sec) c8_broy.inp -43.77621008751841 OK ( 1.52 sec) c8_broy_gop.inp -44.22132785401362 OK ( 2.41 sec) c8_broy_gapw.inp -41.31719460954853 OK ( 2.17 sec) c8_broy_gapw_gop.inp -41.82739236900997 OK ( 4.12 sec) Ne_nlcc_md.inp -70.15254024270621 OK ( 3.17 sec) c8_broy_elpa.inp -43.77621008751238 OK ( 1.50 sec) Ne_GAPW_nlcc_md.inp -70.17028025545666 OK ( 2.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-6-4 (158 of 265) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sym-2 (164 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.12 sec) wat_freq_norot.inp 1736.710173 OK ( 0.10 sec) wat_freq_freeze.inp -37.593284 OK ( 0.07 sec) wat_mode_sel.inp - OK ( 0.09 sec) wat_mode_sel_range.inp - OK ( 0.08 sec) wat_md_vib_init.inp 165.644 OK ( 0.08 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.47 sec) N3dye_geoopt.inp 0.5616272352 OK ( 11.41 sec) N3dye_vib_bfgs.inp 1503.831771 OK ( 1.91 sec) N3dye_vib_bfgs2.inp 1721.151821 OK ( 0.78 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 0.77 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.78 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.21 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.77 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-5-vib (160 of 265) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gapw-3 (165 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 8.80 sec) ch3.inp 2.83902801E+01 OK ( 5.01 sec) ch4-admm.inp -7.10694481E+00 OK ( 6.68 sec) h2o.inp 1.26297506E+01 OK ( 3.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hfx-stress (161 of 265) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sym-5 (166 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/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 ( 0.06 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.04 sec) c_27_CuSbS2.inp - OK ( 0.06 sec) c_27_CuTe.inp - OK ( 0.03 sec) c_27_Fe2C.inp - OK ( 0.04 sec) c_27_FeB.inp - OK ( 0.04 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.04 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.04 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.04 sec) c_27_MgB2C2.inp - OK ( 0.10 sec) c_27_MgB4.inp - OK ( 0.07 sec) c_27_MnP.inp - OK ( 0.04 sec) c_27_MoPt2.inp - OK ( 0.04 sec) c_27_PbCl2.inp - OK ( 0.04 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.05 sec) c_27_Sb2S3.inp - OK ( 0.06 sec) c_27_sGa.inp - OK ( 0.02 sec) c_27_SnS.inp - OK ( 0.03 sec) c_27_SSi2.inp - OK ( 0.03 sec) c_27_TiO2.inp - OK ( 0.07 sec) c_27_TiS2.inp - OK ( 0.03 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 ( 0.03 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.06 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.03 sec) c_28_Ga4Ni.inp - OK ( 0.06 sec) c_28_NH3.inp - OK ( 0.06 sec) c_28_NiSSb.inp - OK ( 0.05 sec) c_29_Al12W.inp - OK ( 0.05 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.03 sec) c_29_bixbyite.inp - OK ( 0.13 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 ( 0.03 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.10 sec) c_31_AsCu3S4.inp - OK ( 0.03 sec) c_31_C3Pu2.inp - OK ( 0.05 sec) c_31_cl16.inp - OK ( 0.04 sec) c_31_Cu5Zn8.inp - OK ( 0.08 sec) c_31_Fe4C.inp - OK ( 0.03 sec) c_31_MgAgAs.inp - OK ( 0.06 sec) c_31_MgSnCu4.inp - OK ( 0.08 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.04 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.06 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sym-3 (157 of 265) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ri-laplace-mp2 (167 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/LIBTEST test_01.inp - OK ( 5.41 sec) test_02.inp - OK ( 0.83 sec) test_pw.inp - OK ( 0.15 sec) test_pw_02.inp - OK ( 0.03 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 5.47 sec) test_pw_05.inp - OK ( 0.02 sec) test_cp_fm_gemm_01.inp - OK ( 1.04 sec) test_cp_fm_gemm_02.inp - OK ( 0.94 sec) eig.inp - OK ( 0.03 sec) dbcsr_mm_blas.inp - OK ( 0.04 sec) dbcsr_multistack.inp - OK ( 0.15 sec) dbcsr_types.inp - OK ( 0.11 sec) dbcsr_blocks_01.inp 20978908949.261909 OK ( 0.20 sec) dbcsr_blocks_02.inp 21229174127.238155 OK ( 0.18 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.16 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.18 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.17 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.09 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.10 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.10 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.10 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.09 sec) dbcsr_io_1.inp - OK ( 0.07 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.46 sec) test_eri_mme_accuracy.inp - OK ( 0.64 sec) test_eri_mme_accuracy_longrange.inp - OK ( 0.98 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.01 sec) test_eri_mme_performance.inp - OK ( 1.85 sec) test_minimax.inp - OK ( 0.55 sec) test_shg_integrals_01.inp - OK ( 1.57 sec) test_shg_integrals_02.inp - OK ( 0.66 sec) grid_ref_backend_ortho.inp -21.04944231395059 OK ( 0.52 sec) grid_validate_ortho.inp -21.04944231395059 OK ( 0.60 sec) grid_ref_backend_nonortho.inp -18.04976254477371 OK ( 0.29 sec) grid_validate_nonortho.inp -18.04976254477374 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/LIBTEST (159 of 265) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-pexsi (168 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287981 OK ( 4.47 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287980 OK ( 4.29 sec) CH3-BP-NONE.inp -7.36784986947985 OK ( 4.18 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172733 OK ( 4.60 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702655 OK ( 4.14 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348601 OK ( 5.95 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 4.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-admm-1 (162 of 265) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sym-1 (169 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 3.73 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 4.04 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 4.47 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 5.00 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 7.19 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005358294 OK ( 5.41 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644227651 OK ( 4.59 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 10.99 sec) G0W0_OH_PBE.inp 11.80 OK ( 6.58 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 2.14 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 6.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gw-cubic (154 of 265) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-rpa-cubic-scaling (170 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gapw-3 CO.inp -113.27555193628882 OK ( 2.08 sec) CO_xastpxhh.inp -103.60211898341171 OK ( 5.90 sec) CO_xastpval.inp -113.27555193676112 OK ( 0.42 sec) CO_xastpxhh_loclist.inp -89.94440214384956 OK ( 1.26 sec) CO_xes_core1homo0.inp -112.77416154443721 OK ( 3.10 sec) CO_xes_core0.5.inp -103.51266887220285 OK ( 5.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gapw-3 (165 of 265) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-4-3 (171 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920481817 OK ( 5.01 sec) RI_laplace_MP2_CH3.inp -7.261764758834427 OK ( 6.32 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732492917 OK ( 6.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ri-laplace-mp2 (167 of 265) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-1-2 (172 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.15 sec) c_32_B6Cu.inp - OK ( 0.04 sec) c_32_BaHg11.inp - OK ( 0.09 sec) c_32_bcc.inp - OK ( 0.05 sec) c_32_bcristobalite.inp - OK ( 0.18 sec) c_32_Ca33Ge.inp - OK ( 0.15 sec) c_32_Ca7Ge.inp - OK ( 0.30 sec) c_32_causterite.inp - OK ( 0.11 sec) c_32_cferrite.inp - OK ( 0.41 sec) c_32_Cr23C6.inp - OK ( 0.35 sec) c_32_Cr3Si.inp - OK ( 0.06 sec) c_32_CsCl.inp - OK ( 0.04 sec) c_32_Cu2Mg.inp - OK ( 0.13 sec) c_32_Cu3Au.inp - OK ( 0.05 sec) c_32_diamond.inp - OK ( 0.14 sec) c_32_F3W3C.inp - OK ( 0.26 sec) c_32_fcc.inp - OK ( 0.13 sec) c_32_ferrite.inp - OK ( 0.08 sec) c_32_fluorite.inp - OK ( 0.16 sec) c_32_Ga4Ni3.inp - OK ( 0.18 sec) c_32_hausterite.inp - OK ( 0.12 sec) c_32_Heusler.inp - OK ( 0.32 sec) c_32_hferrite16.inp - OK ( 0.08 sec) c_32_hferrite54.inp - OK ( 0.12 sec) c_32_La2O3.inp - OK ( 0.07 sec) c_32_NaCl.inp - OK ( 0.15 sec) c_32_NbO.inp - OK ( 0.05 sec) c_32_NiTi2.inp - OK ( 0.18 sec) c_32_Pt3O4.inp - OK ( 0.08 sec) c_32_Sb2Tl7.inp - OK ( 0.08 sec) c_32_Si34.inp - OK ( 0.17 sec) c_32_Si46.inp - OK ( 0.12 sec) c_32_spinel.inp - OK ( 0.19 sec) c_32_UB12.inp - OK ( 0.13 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.03 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.05 sec) c_5_aSe.inp - OK ( 0.09 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 ( 0.04 sec) c_5_B2Pd5.inp - OK ( 0.05 sec) c_5_bSe.inp - OK ( 0.04 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.04 sec) c_5_CuO.inp - OK ( 0.02 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 ( 0.03 sec) c_5_NiTi.inp - OK ( 0.02 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.22 sec) c_5_PdSn2.inp - OK ( 0.03 sec) c_5_Pu.inp - OK ( 0.04 sec) c_5_ZrO2.inp - OK ( 0.04 sec) c_7_AgZn.inp - OK ( 0.03 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.04 sec) c_7_FeTiO3.inp - OK ( 0.05 sec) c_7_PdAl.inp - OK ( 0.06 sec) c_8_AlF3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sym-4 (163 of 265) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-1-3 (173 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.03 sec) c_17_rutile.inp - OK ( 0.06 sec) c_17_sCrFe.inp - OK ( 0.13 sec) c_17_SeTl.inp - OK ( 0.05 sec) c_17_Si2U3.inp - OK ( 0.03 sec) c_17_SiU3.inp - OK ( 0.03 sec) c_17_TCC.inp - OK ( 0.04 sec) c_17_ThH2.inp - OK ( 0.03 sec) c_17_V4Zn5.inp - OK ( 0.07 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 ( 0.04 sec) c_21_Mg2Ni.inp - OK ( 0.04 sec) c_22_Al5C3N.inp - OK ( 0.07 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.03 sec) c_22_moissanite4.inp - OK ( 0.04 sec) c_22_moissanite6.inp - OK ( 0.05 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.06 sec) c_23_Fe2P.inp - OK ( 0.05 sec) c_23_KAgCN2.inp - OK ( 0.07 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.05 sec) c_24_AlCCr2.inp - OK ( 0.05 sec) c_24_AlN3Ti4.inp - OK ( 0.06 sec) c_24_AsTi.inp - OK ( 0.04 sec) c_24_BNk.inp - OK ( 0.04 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.07 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.05 sec) c_24_Cu2Te.inp - OK ( 0.03 sec) c_24_CuS.inp - OK ( 0.05 sec) c_24_graphite.inp - OK ( 0.04 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.04 sec) c_24_lavesC14.inp - OK ( 0.04 sec) c_24_lavesC36.inp - OK ( 0.08 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.06 sec) c_24_londsalite.inp - OK ( 0.04 sec) c_24_MoS2.inp - OK ( 0.04 sec) c_24_Na3As.inp - OK ( 0.04 sec) c_24_Ni3Sn.inp - OK ( 0.05 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.05 sec) c_24_W2B5.inp - OK ( 0.07 sec) c_25_AgAuSe.inp - OK ( 0.04 sec) c_25_AlPS4.inp - OK ( 0.04 sec) c_25_BaS3.inp - OK ( 0.03 sec) c_27_aIrV.inp - OK ( 0.03 sec) c_27_aNp.inp - OK ( 0.04 sec) c_27_aS.inp - OK ( 0.07 sec) c_27_aU.inp - OK ( 0.02 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.10 sec) c_27_CaCl2.inp - OK ( 0.03 sec) c_27_CaTiO3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sym-2 (164 of 265) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-rtp-2 (174 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.05 sec) c_8_Fe2P.inp - OK ( 0.04 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.03 sec) c_9_LiNbO3.inp - OK ( 0.05 sec) c_9_moissanite.inp - OK ( 0.05 sec) c_9_NiS.inp - OK ( 0.04 sec) c_s24_CrCl3.inp - OK ( 0.05 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.02 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.01 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.01 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 ( 0.02 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 ( 0.02 sec) G_C8.inp - OK ( 0.02 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.01 sec) G_D2.inp - OK ( 0.01 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.01 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 ( 0.01 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 ( 0.02 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.01 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.01 sec) G_D8d.inp - OK ( 0.01 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.03 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 ( 0.01 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sym-5 (166 of 265) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-6-3 (175 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615062 OK ( 1.17 sec) HeH-cdft-newton-fd1.inp -2.432124885364011 OK ( 3.99 sec) HeH-cdft-md-newton-1-1.inp -2.438122049333459 OK ( 2.30 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661489261 OK ( 2.46 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661488312 OK ( 2.62 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302073 OK ( 3.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-4-3 (171 of 265) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-15 (176 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.05 sec) c_10_Al3Ni2.inp - OK ( 0.03 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.02 sec) c_10_bB.inp - OK ( 0.34 sec) c_10_Bi2Te3.inp - OK ( 0.02 sec) c_10_bO2.inp - OK ( 0.02 sec) c_10_CaC6.inp - OK ( 0.03 sec) c_10_caswellsiverite.inp - OK ( 0.03 sec) c_10_Fe7W6.inp - OK ( 0.07 sec) c_10_H3Ho.inp - OK ( 0.06 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.05 sec) c_10_Mo2B5.inp - OK ( 0.06 sec) c_10_omega.inp - OK ( 0.03 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 ( 0.04 sec) c_13_PdS.inp - OK ( 0.05 sec) c_13_Te4Ti5.inp - OK ( 0.03 sec) c_14_cristaobalite.inp - OK ( 0.03 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 ( 0.04 sec) c_17_Al2Cu.inp - OK ( 0.04 sec) c_17_Al3Ti.inp - OK ( 0.04 sec) c_17_Al3Zr.inp - OK ( 0.06 sec) c_17_Al4Ba.inp - OK ( 0.03 sec) c_17_anatase.inp - OK ( 0.05 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.05 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.19 sec) c_17_bBeO.inp - OK ( 0.05 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.05 sec) c_17_Cu2Sb.inp - OK ( 0.04 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.06 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.04 sec) c_17_In2S3.inp - OK ( 0.10 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.06 sec) c_17_Mn12Th.inp - OK ( 0.06 sec) c_17_Mn3O4.inp - OK ( 0.07 sec) c_17_MoB.inp - OK ( 0.06 sec) c_17_MoSi2.inp - OK ( 0.04 sec) c_17_N2.inp - OK ( 0.05 sec) c_17_NbNi8.inp - OK ( 0.06 sec) c_17_NbP.inp - OK ( 0.04 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sym-1 (169 of 265) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hybrid-2 (177 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 0.55 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 0.55 sec) water_3_dist.inp -0.146090953012E-03 OK ( 0.58 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.17 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 0.55 sec) ethene.inp 0.300193181240E-02 OK ( 0.28 sec) butane.inp 0.465913117368E-01 OK ( 0.91 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.07 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.27 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.59 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.24 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.23 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.23 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.24 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.25 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.14 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.21 sec) h2po4.inp -0.793833783008E+01 OK ( 0.43 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.34 sec) multi_frag.inp -0.417322869047E+01 OK ( 2.77 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 1.94 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.11 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.10 sec) argon_msst_damped.inp 0.393987889378E+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-2020-09-19_22-35-16/tests/Fist/regtest-1-2 (172 of 265) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dm-ls-scf-2 (178 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137065287 OK ( 3.45 sec) si8_lsd_broy_wc_list.inp 992.1693046130 OK ( 3.50 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824216 OK ( 3.54 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 3.30 sec) c8_kerker.inp -44.11857062837848 OK ( 0.83 sec) c8_pmix.inp -43.56688833744339 OK ( 0.80 sec) c8_pmix_gapw.inp -41.11266625407829 OK ( 1.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-6-3 (175 of 265) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-4-2 (179 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 0.96 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.50 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 0.97 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.94 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.97 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.05 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.55 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 0.91 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.37 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.49 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 1.83 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 2.08 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 1.86 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 0.85 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468069 OK ( 2.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-rtp-2 (174 of 265) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/DFTB/regtest-nonscc (180 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.29 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.50 sec) H+.inp 0.016349647995117 OK ( 0.26 sec) ef.inp 0.000237442973528 OK ( 0.01 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.17 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.06 sec) multipole_charge.inp -15.287642442896628 OK ( 0.04 sec) multipole_charge_check.inp -15.287641646632427 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 ( 2.29 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.17 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.28 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717490 OK ( 2.00 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.66 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.50 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 3.19 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104959 OK ( 2.33 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.20 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 0.98 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-1-3 (173 of 265) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-2 (181 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733577341117 OK ( 7.30 sec) test_pexsi.inp -103.006481136742266 OK ( 4.19 sec) test_entropic_pexsi.inp -31.161826985094546 OK ( 12.23 sec) rho_mixing_pexsi.inp -43.839713739185932 OK ( 20.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-pexsi (168 of 265) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest-4 (182 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615062 OK ( 1.20 sec) HeH-cdft-newton-fd1backward.inp -2.80098927645997 OK ( 1.04 sec) HeH-cdft-newton-fd2.inp -2.71320348332080 OK ( 1.39 sec) HeH-cdft-newton-fd1central.inp -2.76357301087273 OK ( 1.44 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852905707181 OK ( 3.70 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516501 OK ( 0.92 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211832060087 OK ( 4.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-4-2 (179 of 265) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nmr-5 (183 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581141 OK ( 1.96 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728218 OK ( 2.64 sec) CH3-hybrid-handh-lsd.inp -39.50416074421294 OK ( 2.51 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535483 OK ( 2.56 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303132 OK ( 2.53 sec) NE-hybrid-HSE03-lda.inp -128.91384797313989 OK ( 2.34 sec) NE-hybrid-HSE06-lda.inp -128.80112152310468 OK ( 2.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hybrid-2 (177 of 265) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-shell-pol (184 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 0.33 sec) ace_ala_nme_pm6_01.inp -67.527159993652731 OK ( 1.13 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 1.27 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 1.10 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 0.85 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 0.99 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 0.90 sec) ace_ala_nme_pm6_07.inp -67.527159822622707 OK ( 1.13 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 1.26 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 1.18 sec) ace_ala_nme_pm6_10.inp -67.527164714464789 OK ( 0.91 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 0.89 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 0.83 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.21 sec) H2O-32-dftb-ls-5.inp -65.156508922082011 OK ( 0.36 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dm-ls-scf-2 (178 of 265) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-stress (185 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.35 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.36 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.29 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.30 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.39 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.34 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.35 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 ( 5.12 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 6.05 sec) mtd_test0_cuthill.inp -0.876148635016E-02 OK ( 5.99 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 5.99 sec) mtd_test0_cuthillslow.inp -0.980794744889E-02 OK ( 5.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-15 (176 of 265) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hirshfeld (186 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.08 sec) ch2o-2.inp -5.82159061359820 OK ( 0.14 sec) ch2o-3.inp -5.81373413468792 OK ( 0.15 sec) ch2o-r.inp -5.81373413468792 OK ( 0.14 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.04 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969308 OK ( 0.12 sec) h2o-32_1.inp -131.08636939008781 OK ( 0.44 sec) h2o-32_2.inp -131.07999691054360 OK ( 0.42 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.30 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.17 sec) MoS.inp -2.99616182900092 OK ( 0.23 sec) n2.inp -4.86560729572791 OK ( 0.76 sec) s2.inp -4.83731808711857 OK ( 0.21 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.07 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.24 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 0.62 sec) co2_1.inp -8.55586246566686 OK ( 0.06 sec) co2_2.inp -8.55586246566686 OK ( 0.06 sec) co2_3.inp -8.55586246566686 OK ( 0.05 sec) si_kp1.inp -10.06358203475392 OK ( 1.10 sec) si_kp2.inp - OK ( 5.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/DFTB/regtest-nonscc (180 of 265) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-image (187 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.19 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.25 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.22 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.06 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.09 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.09 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.08 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.07 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.20 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.09 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.30 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.10 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.10 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.17 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.51 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.41 sec) sod.inp 0.119421504330E+02 OK ( 0.22 sec) sod2.inp 0.119421504330E+02 OK ( 0.21 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.68 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.72 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.20 sec) H2O-ST_debug.inp 0.0000019779 OK ( 2.08 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.25 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.29 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 1.98 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 2.15 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-2 (181 of 265) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/NEB/regtest-4 (188 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest-4 4ring1.inp -596.99320503223362 OK ( 2.23 sec) 4ring2.inp -596.99253739407061 OK ( 2.41 sec) 5ring1.inp -747.21035426295498 OK ( 1.98 sec) 5ring2.inp -747.21035426295532 OK ( 2.26 sec) 5ring3.inp -747.20965558444925 OK ( 2.36 sec) 6ring1.inp -896.90110401255515 OK ( 2.10 sec) 6ring2.inp -896.90118006226976 OK ( 2.06 sec) 6ring3.inp -896.90058084917337 OK ( 2.25 sec) 6ring4.inp -896.90057395783026 OK ( 2.02 sec) 6ring5.inp -896.90289382793185 OK ( 2.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest-4 (182 of 265) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-meta (189 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429496076 OK ( 8.79 sec) input_shell.inp -178.836492433045095 OK ( 9.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-shell-pol (184 of 265) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mp2-2 (190 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 0.28 sec) htest_2.inp -17.14603641519601 OK ( 0.29 sec) htest_3.inp -17.14603641519601 OK ( 0.39 sec) htest_4.inp -17.14603641519601 OK ( 0.31 sec) htest_5.inp -17.14603641519601 OK ( 0.33 sec) htest_6.inp -17.14603641519601 OK ( 0.54 sec) htest_7.inp -17.13771713041179 OK ( 0.42 sec) htest_8.inp -17.13771713041180 OK ( 0.41 sec) htest_9.inp -17.13771713041180 OK ( 0.61 sec) hlsd_1.inp -16.81101156813314 OK ( 0.56 sec) hlsd_2.inp -16.81101156813314 OK ( 0.72 sec) hlsd_3.inp -16.81101156813314 OK ( 0.46 sec) hlsd_4.inp -16.81101156813314 OK ( 0.54 sec) hlsd_5.inp -16.81101156813314 OK ( 0.76 sec) hlsd_6.inp -16.80070757658133 OK ( 0.64 sec) hlsd_7.inp -16.80070757658133 OK ( 0.69 sec) hlsd_8.inp -16.80070757658133 OK ( 0.89 sec) hlsd_9.inp -16.80070757658133 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hirshfeld (186 of 265) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ot-refine-2 (191 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976306 OK ( 2.79 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976318 OK ( 2.92 sec) Cu-H2-qmmm-image-2.inp -1.15440438005043 OK ( 2.92 sec) Cu-H2-qmmm-image-3.inp -1.11673069976341 OK ( 4.92 sec) Cu-H2-qmmm-image-4.inp -1.11520145054551 OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-image (187 of 265) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-2-1 (192 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.55 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.55 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.75 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 6.26 sec) o2-gapw-uks-3.inp 0.106828E+04 OK ( 6.46 sec) o2-gapw-uks-4.inp 0.766294E+03 OK ( 4.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nmr-5 (183 of 265) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dft-vdw-corr-1 (193 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260896 OK ( 1.93 sec) 2gly_IT-NEB-CV.inp -1.78745287536883 OK ( 3.09 sec) 2gly_IT-NEB-CV-res.inp -1.79824935492551 OK ( 1.34 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294984274 OK ( 4.65 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84505856321431 OK ( 3.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/NEB/regtest-4 (188 of 265) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/DFTB/regtest (194 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432163E-02 OK ( 1.66 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 2.75 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 2.40 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 4.27 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.15 sec) SiC-stress-tpss.inp 1.331451E+00 OK ( 12.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-stress (185 of 265) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/xTB/regtest (195 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 12.80 sec) acid_water_meta.inp -79.84585655596905 OK ( 2.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-meta (189 of 265) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-9 (196 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612490504 OK ( 8.94 sec) H2O-02.inp -17.157097357548075 OK ( 7.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mp2-2 (190 of 265) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-gapw (197 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 3.36 sec) H2-vib_tc.inp -5.75138548 OK ( 3.27 sec) H2O-2.inp -17.14619644944913 OK ( 0.69 sec) H2O-3.inp -17.14553123442894 OK ( 0.73 sec) H2O-4.inp -17.14677584577025 OK ( 0.75 sec) ZrO.inp -62.20520122490141 OK ( 0.54 sec) Ar-12.inp -21.04251999575904 OK ( 0.59 sec) Ar-13.inp -21.12624107439708 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-2-1 (192 of 265) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-4-1 (198 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669216 OK ( 0.23 sec) h2o_ot_chol_diis_1.inp -17.13847256795213 OK ( 0.28 sec) h2o_ot_lwdn_1.inp -17.09607220197870 OK ( 0.24 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 0.29 sec) o2_ot_chol_1.inp -31.70785812512971 OK ( 0.34 sec) o2_ot_chol_diis_1.inp -31.82229826058683 OK ( 0.42 sec) o2_ot_lwdn_1.inp -31.70373819277845 OK ( 0.36 sec) o2_ot_lwdn_diis_1.inp -31.81621403029155 OK ( 0.42 sec) h2o_ot_precond_2.inp -15.99989407904090 OK ( 0.12 sec) h2o_ot_precond_3.inp -15.99989407904090 OK ( 0.15 sec) h2o_ot_precond_5.inp -15.99918948167221 OK ( 0.16 sec) h2o_ot_precond_6.inp -15.99918948167221 OK ( 0.16 sec) h2o_ot_precond_7.inp -15.97103079420189 OK ( 0.16 sec) h2o_ot_precond_8.inp -15.97103079420189 OK ( 0.18 sec) h2o_ot_precond_10.inp -16.03148125390911 OK ( 0.15 sec) h2o_ot_precond_11.inp -16.03148125390911 OK ( 0.13 sec) no_ot_precond_2.inp -24.42342773822933 OK ( 0.21 sec) no_ot_precond_3.inp -24.42342773822933 OK ( 0.21 sec) no_ot_precond_5.inp -24.52785846600641 OK ( 0.24 sec) no_ot_precond_6.inp -24.52785846600641 OK ( 0.25 sec) no_ot_precond_7.inp -24.50843741735972 OK ( 0.27 sec) no_ot_precond_8.inp -24.50843741735972 OK ( 0.24 sec) no_ot_precond_10.inp -24.51330398781536 OK ( 0.19 sec) no_ot_precond_11.inp -24.51330398781536 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ot-refine-2 (191 of 265) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-4 (199 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052112969 OK ( 2.20 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.25 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.07 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.07 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.31 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.30 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.19 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.23 sec) dftd3src1.inp -0.02610167828267 OK ( 2.82 sec) dftd3src2.inp -0.01190472610032 OK ( 6.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dft-vdw-corr-1 (193 of 265) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/TMC/regtest (200 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846593079 OK ( 4.00 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104848868240 OK ( 4.19 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935900224 OK ( 2.22 sec) Cubic_RPA_CH3.inp -7.414901056475799 OK ( 5.23 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386948885 OK ( 3.80 sec) RPA_kpoints_H2O.inp -17.384612021187795 OK ( 23.10 sec) RPA_kpoints_H2O_batched.inp -17.384612021220644 OK ( 43.55 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520788 OK ( 8.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-rpa-cubic-scaling (170 of 265) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-1-1 (201 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.10 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.10 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.12 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.11 sec) epc_1.inp -4.07357205844602 OK ( 0.13 sec) epc_2.inp -4.07355023693330 OK ( 0.11 sec) epc_3.inp -4.10500910796087 OK ( 0.12 sec) epc_4.inp -4.07358020377115 OK ( 0.13 sec) fdeb_1.inp - OK ( 1.32 sec) fdeb_2.inp - OK ( 1.22 sec) fdeb_3.inp - OK ( 1.15 sec) fdeb_4.inp - OK ( 1.58 sec) fdeb_5.inp - OK ( 1.15 sec) fdeb_6.inp - OK ( 1.44 sec) fdeb_7.inp - OK ( 1.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/DFTB/regtest (194 of 265) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-chi-1 (202 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.16 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.21 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.15 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.17 sec) epc_1.inp -5.77019903377017 OK ( 0.20 sec) epc_2.inp -5.77017237051011 OK ( 0.15 sec) epc_3.inp -5.77019903377017 OK ( 0.18 sec) epc_4.inp -5.77021119370205 OK ( 0.24 sec) fdeb_1.inp - OK ( 1.51 sec) fdeb_2.inp - OK ( 1.53 sec) fdeb_3.inp - OK ( 1.43 sec) fdeb_4.inp - OK ( 1.57 sec) fdeb_5.inp - OK ( 1.42 sec) fdeb_6.inp - OK ( 1.57 sec) fdeb_7.inp - OK ( 2.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/xTB/regtest (195 of 265) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-14 (203 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728826 OK ( 1.64 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 1.74 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475109 OK ( 6.01 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 4.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-gapw (197 of 265) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-10 (204 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615062 OK ( 1.20 sec) HeH-cdft-secant.inp -2.43380161366981 OK ( 1.88 sec) HeH-cdft-broyden-bt1.inp -2.43247404298075 OK ( 2.79 sec) HeH-cdft-broyden-bt2.inp -2.43226496743056 OK ( 2.82 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270791732334 OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-4-1 (198 of 265) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ot-refine (205 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566768 OK ( 10.11 sec) C2H4_GRRM.inp -13.92453880694746 OK ( 0.31 sec) h2o_GRRM.inp 1465.664690 OK ( 1.86 sec) C2H4_frozen_GRRM.inp -13.92453880694746 OK ( 0.29 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 1.17 sec) C2H4_SCINE.inp -13.13721155240720 OK ( 0.46 sec) h2o_SCINE.inp 1465.664690 OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gpw-9 (196 of 265) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-1 (206 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 1.71 sec) crys_per_qmmm_anal.inp -0.03306937253965 OK ( 1.74 sec) crys_per_qmmm_spln.inp -0.03306936689287 OK ( 1.87 sec) crys_per_qmmm_none.inp -0.08375440741159 OK ( 1.06 sec) acn-qmmm-re.inp -14.78512402427847 OK ( 0.57 sec) acn-conn-1.inp -291.98859131217819 OK ( 1.80 sec) wat_nacl.inp -16.691503876247427 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-4 (199 of 265) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/SE/regtest_2 (207 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.02 sec) TMC_1pot_H2ONH4.inp 0.20328768924022111 OK ( 0.08 sec) TMC_prot_reorder.inp 4.7761910846989570 OK ( 0.66 sec) TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.20 sec) TMC_PT.inp 0.55029051152245523 OK ( 0.12 sec) TMC_NPT.inp 4.4183527090890564 OK ( 0.24 sec) TMC_NPT_2pot.inp 4.7682876287348011 OK ( 0.63 sec) TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 0.57 sec) TMC_NPT_2pot_PT.inp 4.7855708318741810 OK ( 0.29 sec) TMC_sub_box.inp - OK ( 0.48 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.06 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/TMC/regtest (200 of 265) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mp2-1 (208 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.18 sec) pot_input.inp 0.427871243040E-01 OK ( 0.04 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.06 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.06 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.07 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.07 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.07 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.06 sec) gmax.inp -0.108299222629E+01 OK ( 0.09 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.10 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.77 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.84 sec) argon.inp -0.211229963864E+00 OK ( 0.71 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.64 sec) water_1.inp 0.374760458659E-02 OK ( 1.09 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.12 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.12 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.14 sec) water_2.inp 0.268336530288E-02 OK ( 0.79 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-1-1 (201 of 265) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gapw-2 (209 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.43 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.53 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 6.16 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 6.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-chi-1 (202 of 265) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-2-erf (210 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.65 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.95 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.78 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.78 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 1.02 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 1.14 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.03 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.02 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.02 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 ( 0.03 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.04 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.03 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-14 (203 of 265) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-md-lgvregion (211 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 0.57 sec) h2o_ot_refine_2.inp -17.09533893327906 OK ( 0.56 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 0.63 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 0.59 sec) o2_ot_refine_1.inp -31.50322326962598 OK ( 0.91 sec) o2_ot_refine_2.inp -31.29867256671333 OK ( 0.88 sec) o2_ot_refine_diis_1.inp -31.68975974949756 OK ( 1.08 sec) o2_ot_refine_diis_2.inp -31.26277230138909 OK ( 1.00 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 0.91 sec) o2_ot_refine_roks.inp -31.23722653728788 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ot-refine (205 of 265) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-2-swave (212 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668621 OK ( 1.37 sec) water-cdft-1.inp 7.980507208154 OK ( 0.32 sec) water-cdft-2.inp 7.980507208154 OK ( 0.39 sec) water-cdft-3.inp 7.980507208154 OK ( 0.31 sec) water-cdft-4.inp 7.980507208154 OK ( 0.33 sec) water-cdft-5.inp 7.980507208154 OK ( 0.34 sec) water-cdft-6.inp 7.980507208154 OK ( 0.32 sec) water-cdft-9.inp 9.993315307080 OK ( 3.76 sec) water-cdft-7.inp 7.895327942825 OK ( 0.34 sec) water-cdft-8.inp 7.980463707323 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-1 (206 of 265) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-8 (213 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235008459 OK ( 4.75 sec) Li.inp -7.442887463667492 OK ( 6.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mp2-1 (208 of 265) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-2 (214 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/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 ( 0.11 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.14 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.17 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.17 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.55 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.64 sec) nh3-meta-2.inp 0.646119453297E-02 OK ( 0.61 sec) nh3-meta-3.inp 0.256487807804E-02 OK ( 0.58 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.04 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.13 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.23 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.17 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.68 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.79 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-10 (204 of 265) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-almo-eda (215 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.82 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.92 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.91 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.73 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.58 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.86 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.61 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.85 sec) Si_tersoff_qmmm.inp -3418.06809308964330 OK ( 3.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/SE/regtest_2 (207 of 265) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-gauss (216 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 0.86 sec) NO2-ROKS.inp -203.77833570926919 OK ( 2.09 sec) C-levelshift.inp -37.44694658478151 OK ( 1.09 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 2.92 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-gapw-2 (209 of 265) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest-3-3 (217 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073054587 OK ( 8.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-almo-eda (215 of 265) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-epr-2 (218 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030322 OK ( 0.96 sec) langevin_regions-2.inp -34.29678091855390 OK ( 0.99 sec) langevin_regions-3.inp -34.28350497030320 OK ( 1.09 sec) langevin_regions-4.inp -34.28727330166312 OK ( 1.04 sec) langevin_regions-5.inp -34.36743843099301 OK ( 1.58 sec) langevin_regions-6.inp -34.36335813031067 OK ( 1.46 sec) langevin_regions-7.inp -34.37404120267996 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-md-lgvregion (211 of 265) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ot-1-vib (219 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 1.93 sec) G87_2.inp -0.145433971013E+01 OK ( 2.00 sec) G96.inp -0.136974966200E+01 OK ( 1.87 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 1.80 sec) water.inp -0.217671791223E-04 OK ( 0.86 sec) water_vel.inp 0.326955141887E-03 OK ( 0.90 sec) water_2.inp 0.210987116850E-02 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-8 (213 of 265) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-elpa-qr (220 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615063 OK ( 1.28 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.44 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.49 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.27 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.40 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.30 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.38 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.37 sec) HeH-cdft-5.inp 0.1451730892981 OK ( 0.65 sec) HeH-cdft-6.inp 0.1451730892979 OK ( 0.59 sec) HeH-cdft-7.inp 0.1451730892981 OK ( 0.60 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.30 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-2 (214 of 265) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-all-electron (221 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-gauss (216 of 265) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hybrid-1 (222 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521129395 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408328613 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429052 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743868 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860732479 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723141 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951300648 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786989873 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967973300 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135887318 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144759367 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635715764 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531197 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103490552 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616097 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601244 OK ( 0.70 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462798297 OK ( 5.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-2-swave (212 of 265) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/FARMING/regtest-1 (223 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644795369 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061194751 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560860536 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633004 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229219 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696652390 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682583390 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166177299 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069124779 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474163767 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554065 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023092267 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456137750 OK ( 0.54 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018772543 OK ( 2.07 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925145249 OK ( 2.00 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718380871 OK ( 2.07 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630215 OK ( 2.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-2-erf (210 of 265) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/TMC/regtest_ana_post_proc (224 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881213 OK ( 1.95 sec) wfn_ex2.inp -636.12635360967465 OK ( 1.76 sec) wfn_ex3.inp -636.12635356502642 OK ( 1.90 sec) wfn_ex4.inp -636.12635359100182 OK ( 2.17 sec) H2O-4.inp -636.04298707892735 OK ( 3.62 sec) LiH.inp 1.045281E+01 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest-3-3 (217 of 265) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/FE/regtest-1 (225 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.13 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 1.53 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-all-electron (221 of 265) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-9 (226 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.36 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.07 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.07 sec) TMC_ana_dip_cl.inp - OK ( 0.05 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.06 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.12 sec) TMC_ana_extend_trajectory.inp - OK ( 0.37 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/TMC/regtest_ana_post_proc (224 of 265) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ot-refine-3 (227 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519605 OK ( 3.36 sec) si128-elpa-qr.inp 0.24150048519605 OK ( 3.22 sec) si128-elpa-qr-unsafe.inp 0.24150048519605 OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-elpa-qr (220 of 265) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-11 (228 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088575 OK ( 1.95 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104153 OK ( 2.00 sec) H2O-hybrid-pbe0.inp -76.31995335312665 OK ( 1.77 sec) H2O-hybrid-b3lyp.inp -76.37338940401852 OK ( 1.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hybrid-1 (222 of 265) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-as (229 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 7.58 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.57 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-epr-2 (218 of 265) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-rtp-1 (230 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.92 sec) farming-2.inp - OK ( 0.92 sec) farming-3.inp - OK ( 0.43 sec) farming-4.inp - OK ( 0.95 sec) farming-5.inp - OK ( 1.01 sec) farming-6.inp - OK ( 0.35 sec) farming-7.inp - OK ( 0.79 sec) farming-8.inp - OK ( 0.83 sec) farming-9.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/FARMING/regtest-1 (223 of 265) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-13 (231 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 2.61 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 2.36 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 2.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/FE/regtest-1 (225 of 265) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nmr-3 (232 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.08 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.12 sec) vib-mixed.inp 2160.693948 OK ( 3.24 sec) dip-mixed.inp -17.248506334913039 OK ( 0.84 sec) vib-int-mixed.inp 2284.489403 OK ( 13.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ot-1-vib (219 of 265) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.36 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.19 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.26 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.20 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.27 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-9 (226 of 265) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/NEB/regtest-2 (233 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-as h2o.inp -17.12434837130650 OK ( 1.22 sec) be.inp -14.49107600944466 OK ( 5.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-as (229 of 265) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-3-1 (234 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mom-1 (235 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.19 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.18 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.19 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.22 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 ( 0.23 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.18 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.21 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 ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-11 (228 of 265) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/NEB/regtest-1 (236 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 0.36 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683762 OK ( 0.45 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232668 OK ( 0.73 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232668 OK ( 0.68 sec) h2o_ot_refine_3.inp -17.08884672065213 OK ( 0.28 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.27 sec) o2_ot_refine_3.inp -31.60858514413144 OK ( 0.50 sec) o2_ot_refine_4.inp -31.58768162895718 OK ( 0.40 sec) h2o_ot_precond_1.inp -16.05766867329445 OK ( 0.16 sec) h2o_ot_precond_2.inp -16.06790080254976 OK ( 0.14 sec) h2o_ot_precond_3.inp -16.02559849783372 OK ( 0.17 sec) h2o_ot_precond_4.inp -15.85782186391533 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ot-refine-3 (227 of 265) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564980 OK ( 1.28 sec) H2plus-rtp-1.inp -0.52809706564980 OK ( 0.62 sec) H2-rtp.inp -0.90223968349591 OK ( 0.89 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.21 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.83 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-rtp-1 (230 of 265) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-pao-3 (237 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/optimize_input/regtest-1 (238 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 3.98 sec) check_ex_14.inp 0.005020140884419 OK ( 0.07 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.04 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-13 (231 of 265) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-spin-spin-1 (239 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.07 sec) driver.inp 0.1072347063760514E+03 OK ( 0.40 sec) driver-restart.inp 0.1076965059321575E+03 OK ( 0.64 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/optimize_input/regtest-1 (238 of 265) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-properties/resp (240 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153343 OK ( 0.58 sec) He_pao_initguess_exp.inp -2.888972913350784 OK ( 0.32 sec) He_pao_initguess_fock.inp -2.888972913350784 OK ( 0.33 sec) He_pao_initguess_rotinv.inp -2.888972913350784 OK ( 0.35 sec) He_pao_initguess_gth.inp -2.888972913350784 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-pao-3 (237 of 265) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nmr-2 (241 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 4.66 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.65 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nmr-3 (232 of 265) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest-3-1 (242 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775309 OK ( 0.93 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 0.93 sec) 2gly_EB-NEB.inp 49.27319370383506 OK ( 1.00 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/NEB/regtest-1 (236 of 265) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615062 OK ( 1.16 sec) HeH-cdft-state-1.inp 0.048406444545 OK ( 1.52 sec) HeH-cdft-state-2-reversed.inp -1.819391902442 OK ( 1.64 sec) HeH-mixed-cdft-reversed-1.inp 616.641603572234 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-cdft-3-1 (234 of 265) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-field (243 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/FE/regtest-3 (244 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.02 sec) 2gly_DIIS-NEB.inp -2.62726002521106 OK ( 0.89 sec) 2gly_DIIS-SD-NEB.inp -0.92697352471837 OK ( 0.52 sec) 2gly_DIIS-SD-2.inp -1.06490775360946 OK ( 0.86 sec) 2gly_DIIS-DNEB.inp -1.91989337360657 OK ( 0.98 sec) 2gly_DIIS-SM.inp 1.75820641299356 OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/NEB/regtest-2 (233 of 265) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418271 OK ( 0.65 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 0.56 sec) h2o_pbe_mom_s2.inp -16.85959056543650 OK ( 0.68 sec) h2o_pbe_mom_s3.inp -16.81975343065702 OK ( 0.60 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 0.76 sec) h2o_pbe_mom_t2.inp -16.87080862224982 OK ( 0.60 sec) h2o_pbe_mom_t3.inp -16.82720533371020 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-mom-1 (235 of 265) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-optbas (245 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-elpa (246 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-elpa H2O-6.inp -17.14603641519601 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-elpa (246 of 265) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-linearscaling (247 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-field efield.inp - OK ( 0.15 sec) dfield.inp - OK ( 0.09 sec) efield_md.inp 0.374760458659E-02 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-field (243 of 265) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SWARM/regtest-glbopt-1 (248 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.24 sec) H-0.inp -0.319258384771667 OK ( 0.08 sec) H2-0.inp -0.993280881213762 OK ( 0.14 sec) H2.inp -0.037305167769230 OK ( 0.12 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SE/regtest-3-1 (242 of 265) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 1.52 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/FE/regtest-3 (244 of 265) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/TAMC/regtest (249 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS (250 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.34 sec) CH3OH_periodic.inp 2.456029 OK ( 0.30 sec) graphite.inp -1.073313 OK ( 1.11 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.32 sec) graphite_REPEAT.inp 0.006058 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-properties/resp (240 of 265) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/NEB/regtest-3 (251 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.72 sec) ch4-gapw-issc-2.inp 0.1124132863261977E+01 OK ( 0.93 sec) no-gapw-issc-1.inp 0.2411285287373693E+03 OK ( 0.95 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.39 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.79 sec) he-polar-1.inp 0.136258E+02 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-spin-spin-1 (239 of 265) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-lsroks (252 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.46 sec) w3-filter.inp -51.14051793254008 OK ( 0.78 sec) w3-filter-2.inp -78.30555080313960 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-linearscaling (247 of 265) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-lrigpw (253 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845324 OK ( 1.07 sec) opt-1.inp -.46916008E+03 OK ( 3.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-optbas (245 of 265) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/FE/regtest-2 (254 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.29 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.25 sec) LJ10_mincrawl_1.inp -0.28421854E-01 OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/SWARM/regtest-glbopt-1 (248 of 265) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-fftw (255 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.68 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/NEB/regtest-3 (251 of 265) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-quip (256 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097428 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QMMM/QS/regtest-lrigpw (253 of 265) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/ATOM/regtest-libxc (257 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-lsroks O2.inp -31.43642997434277 OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-lsroks (252 of 265) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-plumed2 (258 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 5.82 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nmr-2 (241 of 265) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-quip (256 of 265) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sto (259 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS C.inp -5.33863059845549 OK ( 3.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS (250 of 265) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ri-laplace-mp2-cubic (260 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dm-ls-scf-4 (261 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-plumed2 (258 of 265) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/ATOM/regtest-libxc (257 of 265) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-almo-trustr (262 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983677 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-fftw (255 of 265) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nlmo (263 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/TAMC/regtest dimer.inp -31.336010762276359 OK ( 4.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/TAMC/regtest (249 of 265) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hfx-ri (264 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-gal19 (265 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/FE/regtest-2 (254 of 265) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171352 OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/Fist/regtest-gal19 (265 of 265) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sto H2O_t1.inp -75.65968909944344 OK ( 2.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-sto (259 of 265) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 7.20 sec) Si-nlmos.inp 118.5296581662 OK ( 6.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-nlmo (263 of 265) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705911041 OK ( 0.50 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705911041 OK ( 0.61 sec) H2O-dft-ls-PROOT3.inp -17.031737715858675 OK ( 0.57 sec) H2O-dft-ls-PROOT4.inp -17.031737702676622 OK ( 0.49 sec) H2O-dft-ls-PROOT5.inp -17.031737600350901 OK ( 0.61 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154914 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154921 OK ( 0.45 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154921 OK ( 0.50 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154843 OK ( 0.49 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706161358 OK ( 0.54 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705911045 OK ( 0.56 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705911045 OK ( 0.61 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154917 OK ( 0.50 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154917 OK ( 0.48 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154917 OK ( 0.47 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154917 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-dm-ls-scf-4 (261 of 265) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086718323 OK ( 5.79 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944185 OK ( 6.52 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944182 OK ( 6.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-ri-laplace-mp2-cubic (260 of 265) done in 21.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725781748 OK ( 6.31 sec) FHchain-dogleg.inp -99.282984855903337 OK ( 15.72 sec) water-ionic-md-cauchy.inp -33.942337065602423 OK ( 2.78 sec) ice-block-diag-trustr.inp -137.557304501041529 OK ( 8.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-almo-trustr (262 of 265) done in 36.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524357804 OK ( 2.63 sec) H2O-hfx-identity.inp -75.70775582871434 OK ( 2.89 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303456814 OK ( 7.09 sec) H2O-hybrid-b3lyp.inp -76.15358900494049 OK ( 0.78 sec) CH-hfx-ri-mo.inp -37.91967383840004 OK ( 0.74 sec) CH-hfx-ri-rho.inp -38.26006228356650 OK ( 4.53 sec) CH3-ADMM.inp -7.36918928538283 OK ( 3.45 sec) CH3-hfx-converged.inp -7.21317273075481 OK ( 11.13 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949216869 OK ( 11.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/tests/QS/regtest-hfx-ri (264 of 265) done in 50.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-09-19_22-35-16 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=67.39, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=25.476999999999993, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=17.51359999999997, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=10.566999999999998, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=6.870000000000001, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=3.71, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3387 Total number of tests 3387 GREPME 0 0 3387 0 3387 X Summary: correct: 3387 / 3387; 23min Status: OK -------------------------------------------------------------------------- Regtest took 1367.00 seconds. -------------------------------------------------------------------------- Sat 19 Sep 2020 10:58:02 PM UTC *************************** testing ended ******************************** EndDate: 2020-09-19 22:58:03+00:00