StartDate: 2020-03-31 19:30:56+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: c2e2fb2b93042a6629a6151c0af6203f6efe217c CommitTime: 2020-03-31 16:21:00 +0200 CommitAuthor: Juerg Hutter CommitSubject: CDFT Hirshfeld charges: indexing bug fix. (#849) Trying to pull image cp2k-toolchain-fedora... success :-) Trying to pull image cp2k-fedora-psmp... success :-) #################### Running Image cp2k-fedora-psmp #################### ========== Fetching Git Commit ========== CommitSHA: c2e2fb2b93042a6629a6151c0af6203f6efe217c CommitTime: 2020-03-31 16:21:00 +0200 CommitAuthor: Juerg Hutter CommitSubject: CDFT Hirshfeld charges: indexing bug fix. (#849) ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 47 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 ../../../ /workspace/cp2k/tools/regtesting/do_regtest: line 617: ps: command not found *************************** testing started ****************************** started on Tue Mar 31 19:42:57 UTC 2020 configuration: local-psmp regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57 regtesting location last dir: /workspace/cp2k/regtesting/local/psmp/LAST-local-psmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 2 OMP_NUM_THREADS = 2 cp2k_run_prefix = mpiexec --bind-to none -np 2 cp2k_run_postfix = cp2k_prefix = mpiexec --bind-to none -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: c2e2fb2b93042a6629a6151c0af6203f6efe217c Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: c27fff438bb0124c854962b9fa4eb4b3b1b40030 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: ec43e67d105f8ca7a0cc276641fe0ae8fd038aa0 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2020-03-31 16:21:00 +0200 CommitAuthor: Juerg Hutter CommitAuthorEmail: hutter@chem.uzh.ch CommitSubject: CDFT Hirshfeld charges: indexing bug fix. (#849) --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115596 115596 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = /opt/cp2k-toolchain/install/gcc-9.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-9.2.0/bin/g++ AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__ELPA -D__LIBPEXSI -D__QUIP -D__PLUMED2 -D__GSL -D__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 -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.7/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-1.15/include' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' -I/opt/cp2k-toolchain/install/sirius-6.4.4/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/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.7/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-1.15/include' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' -I/opt/cp2k-toolchain/install/sirius-6.4.4/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.7/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.7/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-1.15/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.15/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/elpa-2019.05.001/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2019.05.001/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -L'/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -L'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -L'/opt/cp2k-toolchain/install/plumed-2.5.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.5.2/lib' -L'/opt/cp2k-toolchain/install/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib' -L'/opt/cp2k-toolchain/install/sirius-6.4.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-6.4.4/lib' LIBS = -lsirius -lspfft -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 -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lmpicxx -lopenblas_omp -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (psmp) =========== mpif90 --version GNU Fortran (GCC) 9.2.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (psmp) =========== /opt/cp2k-toolchain/install/gcc-9.2.0/bin/gcc --version gcc (GCC) 9.2.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (psmp) =========== ar V GNU ar version 2.32-31.fc31 Copyright (C) 2019 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-redhat-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 python --version Python 3.7.6 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc10 (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-2020-03-31_19-42-57/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 (0x00007fff3cb88000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.10/lib/libspfft.so.0 (0x00007f8964a2f000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f89649e1000) libhdf5.so.103 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5.so.103 (0x00007f8964696000) libhdf5_hl.so.100 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5_hl.so.100 (0x00007f8964670000) libgsl.so.23 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgsl.so.23 (0x00007f89643ff000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgslcblas.so.0 (0x00007f89643c3000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumed.so (0x00007f89643ba000) libdl.so.2 => /lib64/libdl.so.2 (0x00007f89643ab000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libstdc++.so.6 (0x00007f89641cb000) libz.so.1 => /lib64/libz.so.1 (0x00007f89641b1000) libpthread.so.0 => /lib64/libpthread.so.0 (0x00007f896418f000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007f8964179000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f8963f53000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f8963f49000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007f8963c34000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007f8963c10000) libopenblas_omp.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.7/lib/libopenblas_omp.so.0 (0x00007f896308f000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpifort.so.12 (0x00007f896300e000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgfortran.so.5 (0x00007f8962d7b000) libm.so.6 => /lib64/libm.so.6 (0x00007f8962c33000) libmvec.so.1 => /lib64/libmvec.so.1 (0x00007f8962c07000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgomp.so.1 (0x00007f8962bce000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgcc_s.so.1 (0x00007f8962bb4000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libquadmath.so.0 (0x00007f8962b6b000) libc.so.6 => /lib64/libc.so.6 (0x00007f89629a2000) /lib64/ld-linux-x86-64.so.2 (0x00007f8964a65000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumedKernel.so (0x00007f89621c9000) librt.so.1 => /lib64/librt.so.1 (0x00007f89621be000) -------------------------------------------------------------------------- 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-2020-03-31_19-42-57/test/UNIT/parallel_rng_types_unittest (1 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/UNIT/parallel_rng_types_unittest (1 of 261) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/test/UNIT/libcp2k_unittest (2 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-corr_dipm (3 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-admm-gapw (4 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-rs-dhft (5 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/UNIT/libcp2k_unittest (2 of 261) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sos-mp2-lr (6 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-rpa-lr (7 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mp2-lr (8 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-xastdp (9 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-negf (10 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143451 OK ( 3.84 sec) H2O-srLDAlrMP2.inp -14.953293495365811 OK ( 4.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-rs-dhft (5 of 261) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-negf-fft (11 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025427 OK ( 2.78 sec) run-corr_dipm-UKS.inp 0.0002023506 OK ( 9.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-corr_dipm (3 of 261) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ri-rpa-axk (12 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661918 OK ( 5.95 sec) H2O-sos-mp2-lr.inp -16.861066997408042 OK ( 6.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sos-mp2-lr (6 of 261) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ri-rpa-rse (13 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757775047 OK ( 7.08 sec) Cubic_RPA_RSE_H2.inp -1.174785704119885 OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ri-rpa-rse (13 of 261) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-hirshfeld-2 (14 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-negf li_chain.inp - OK ( 23.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-negf (10 of 261) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-hirshfeld (15 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621609 OK ( 4.98 sec) H2O-ri-rpa-lr-mme.inp -16.851027583170129 OK ( 3.34 sec) H2O-rpa-axk-lr.inp -16.840956522833967 OK ( 8.48 sec) H2O-rpa-cubic-lr.inp -16.867724875644068 OK ( 5.06 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482753939 OK ( 2.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-rpa-lr (7 of 261) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SIRIUS/regtest-1 (16 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265985 OK ( 5.23 sec) H2O-mp2-gpw-lr.inp -16.964068900743452 OK ( 3.28 sec) H2O-ri-mp2-lr.inp -16.861821881785826 OK ( 4.59 sec) H2O-ri-mp2-lr-mme.inp -16.856185385706130 OK ( 11.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mp2-lr (8 of 261) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-embed (17 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615057 OK ( 1.26 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.45 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.46 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.25 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.32 sec) HeH-cdft-3.inp 1.197176187510 OK ( 0.34 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-hirshfeld (15 of 261) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-pod (18 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.18 sec) HeH-cdft-state-1.inp 0.161058337228 OK ( 0.75 sec) HeH-cdft-state-2.inp 1.849710969900 OK ( 1.39 sec) HeH-mixed-cdft-1.inp 204.357138289206 OK ( 0.52 sec) HeH-mixed-cdft-2.inp 154.149819064047 OK ( 0.54 sec) HeH-mixed-cdft-3.inp -2.80477609770105 OK ( 0.53 sec) HeH-mixed-cdft-8.inp 204.357138289207 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-hirshfeld-2 (14 of 261) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-debug-1 (19 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 28.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-negf-fft (11 of 261) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-debug-2 (20 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411406933 OK ( 14.68 sec) RPA_AXK_H2O_svd.inp -17.230359328503269 OK ( 13.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ri-rpa-axk (12 of 261) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-debug-3 (21 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918441 OK ( 5.74 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918448 OK ( 5.76 sec) CH3-BP-CAUCHY.inp -7.34857884918450 OK ( 6.10 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959451 OK ( 4.10 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 6.56 sec) H2O-ADMMP-OPTX.inp -16.84585714177487 OK ( 2.63 sec) O2-triplet-ADMMS.inp -31.32005439254429 OK ( 17.38 sec) MD-1.inp -8.05212222523931 OK ( 13.02 sec) H2-geo-ALL.inp -1.15504228285280 OK ( 9.80 sec) MD-2-ALL.inp -8.05318571872182 OK ( 12.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-admm-gapw (4 of 261) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-diag (22 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 3.60 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.22 sec) H2O-B3LYP-full.inp 519.570612 OK ( 6.91 sec) H2O-B3LYP-full-restart.inp - OK ( 1.01 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 10.37 sec) Ne-pbc-truncated.inp 890.773794 OK ( 2.96 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 3.99 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 2.60 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 2.79 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 2.78 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 16.09 sec) CH3-PBE-uks.inp 265.243341 OK ( 19.31 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 3.93 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 3.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-xastdp (9 of 261) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/xTB/regtest-1 (23 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941182E+02 OK ( 23.77 sec) h2o_pbe0_admm.inp 0.159060491447E+02 OK ( 24.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-debug-3 (21 of 261) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/xTB/regtest-2 (24 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 8.30 sec) hellium-pbe-4A.inp -4.96152027219958 OK ( 16.95 sec) hellium-pbe-5A.inp -4.96149931118406 OK ( 14.31 sec) ethylene-pbe-4A.inp -26.56120428551344 OK ( 9.70 sec) furane-pbe-4A.inp -80.83277822270709 OK ( 23.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-pod (18 of 261) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/xTB/regtest-3 (25 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636669E+00 OK ( 7.32 sec) h2o_polar.inp 0.164538039001E+02 OK ( 9.35 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 6.06 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 7.74 sec) h2o_gga.inp 0.163373158129E+02 OK ( 19.41 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 22.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-debug-1 (19 of 261) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/xTB/regtest-4 (26 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563711 OK ( 1.49 sec) H2O-32-xtb-ls-2.inp -46.150675466684646 OK ( 0.48 sec) H2O-32-xtb-ls-3.inp -92.315985245115883 OK ( 0.60 sec) H2O-32-xtb-ls-4.inp -92.315984055511166 OK ( 0.69 sec) H2O-32-xtb-ls-5.inp -92.315984901303722 OK ( 0.68 sec) H2O-32-xtb-ls-6.inp -92.315984055511166 OK ( 0.64 sec) H2O-32-xtb-ls-7.inp -92.315984880743031 OK ( 0.64 sec) H2O-32-xtb-ls-8.inp -92.315984904028056 OK ( 0.63 sec) H2O-xtb-tc2-1.inp -92.315984177974457 OK ( 0.65 sec) H2O-xtb-tc2-2.inp -92.315984177975025 OK ( 0.58 sec) H2O-32-xtb-trs4.inp -46.150675498716296 OK ( 0.33 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716296 OK ( 0.39 sec) h2o_vib.inp 1465.664690 OK ( 1.83 sec) tmol.inp -41.908538858132452 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/xTB/regtest-4 (26 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/xTB/regtest-5 (27 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331198662E+02 OK ( 21.49 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 23.96 sec) h2o_hfx.inp 0.155040875037E+02 OK ( 13.13 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 28.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-debug-2 (20 of 261) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-almo-strong (28 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SIRIUS/regtest-1 Au.inp -147.225566687875670 OK ( 13.25 sec) Fe.inp -253.637351941236460 OK ( 13.03 sec) Fe_dos.inp -253.637351941236460 OK ( 13.18 sec) He-full-potential.inp -2.834735460727182 OK ( 40.70 sec) SrVO.inp -156.376729559362388 OK ( 13.62 sec) LiF.inp -36.658529614113633 OK ( 4.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SIRIUS/regtest-1 (16 of 261) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-elpa-2 (29 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327967225575 OK ( 0.31 sec) H2O-elpa-redistribute-forced.inp -16.973327967225575 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-elpa-2 (29 of 261) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-5 (30 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 1.09 sec) H2O-field-gopt-lsd.inp -5.76960970105299 OK ( 2.17 sec) H2O-field.inp - OK ( 8.94 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 0.59 sec) HF-field.inp -5.62817044142933 OK ( 1.08 sec) HF-field-gopt.inp -5.66007154640970 OK ( 1.06 sec) HF-field-debug.inp - OK ( 6.54 sec) HF-dfilter-debug.inp - OK ( 4.09 sec) HF-dfield-gopt.inp -5.66113975866983 OK ( 1.31 sec) HF-dfield.inp -5.66099020967573 OK ( 0.59 sec) HF-dfield-debug.inp - OK ( 3.20 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.20 sec) HF-loc-field-gopt.inp -5.66976248055208 OK ( 1.21 sec) HF-loc-field-debug.inp - OK ( 1.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/xTB/regtest-2 (24 of 261) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Pimd/regtest-1 (31 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.26 sec) h2o_rtp.inp -5.76549019125161 OK ( 3.90 sec) h2o_emd.inp -5.76683221361975 OK ( 3.08 sec) si8_wan.inp -14.36403406798005 OK ( 1.18 sec) si_kp.inp -14.75266668089124 OK ( 2.27 sec) tmol.inp -41.90853885813242 OK ( 0.76 sec) ch2o.inp -7.84456570305607 OK ( 0.24 sec) ch2o_print.inp -7.84456570305607 OK ( 0.39 sec) ch2o_cube.inp -7.84456570305607 OK ( 0.70 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.25 sec) ch2o_loc.inp -13.55045387785783 OK ( 1.29 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.68 sec) si_print.inp -14.75266668088230 OK ( 2.60 sec) si_band.inp -14.75266668088230 OK ( 1.85 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.32 sec) graphite-stm.inp -7.91352193418529 OK ( 2.18 sec) si_dos.inp -14.75266668088230 OK ( 1.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/xTB/regtest-3 (25 of 261) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Pimd/regtest-2 (32 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.43 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.42 sec) ch2o_lsd.inp -7.19650182424155 OK ( 2.08 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.84 sec) tmol.inp -41.90853885813242 OK ( 0.74 sec) h2.inp -1.03458111733093 OK ( 0.37 sec) h2o-md.inp -185.14802701318169 OK ( 7.08 sec) h2o_str.inp -5.76547341028092 OK ( 2.52 sec) h2o-atprop.inp -185.16704903931216 OK ( 7.79 sec) h2o-atprop0.inp -187.45499307088997 OK ( 1.31 sec) si_geo.inp -14.55678348854957 OK ( 1.77 sec) si_kp.inp -14.75431646498811 OK ( 19.21 sec) h2o_dimer.inp -11.54506384130837 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/xTB/regtest-1 (23 of 261) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mp2-grad (33 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 0.65 sec) He2H-cdft-state-1a.inp 1.594524947126 OK ( 1.17 sec) He2H-cdft-state-1b.inp 0.515235783270 OK ( 2.26 sec) He2H-cdft-state-2a.inp 1.994632273712 OK ( 1.99 sec) He2H-cdft-state-2b.inp 1.852668458834 OK ( 1.00 sec) He2H-mixed-cdft-1.inp -6.84813719614414 OK ( 0.99 sec) He2H-mixed-cdft-2.inp -7.90368524222054 OK ( 0.85 sec) He2H-mixed-cdft-3.inp -5.78009324695123 OK ( 0.67 sec) He2H-mixed-cdft-4.inp -6.73674734003701 OK ( 3.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-5 (30 of 261) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-kp-2 (34 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891778 OK ( 6.25 sec) bn.inp -50.599959228858154 OK ( 5.29 sec) BNH2-sheet.inp -13.641848381243719 OK ( 5.71 sec) FH-chain.strong.inp -98.638850796080717 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-almo-strong (28 of 261) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-pao-2 (35 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846817 OK ( 1.52 sec) He2-cdft-diag-1.inp -4.526329437291809 OK ( 1.69 sec) He2-cdft-diag-2.inp -4.526329530761163 OK ( 1.65 sec) He2-mixed-cdft-diag-1.inp 444.493157682008 OK ( 0.81 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 0.66 sec) He2-mixed-cdft-diag-3.inp 444.493471275985 OK ( 0.87 sec) He2-mixed-cdft-diag-5.inp 444.493471275985 OK ( 0.87 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 0.89 sec) He2-mixed-cdft-diag-7.inp 535.869873289153 OK ( 0.88 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112876222 OK ( 1.31 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417997595 OK ( 1.32 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790061658 OK ( 0.77 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224519898 OK ( 8.65 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492501 OK ( 7.94 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075424518 OK ( 10.27 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550176878 OK ( 9.04 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401531 OK ( 5.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-diag (22 of 261) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-tddfpt-2 (36 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071193 OK ( 27.29 sec) ice.inp -46.31849039679943 OK ( 7.78 sec) ice2.inp -46.30633640977954 OK ( 15.40 sec) Ru_geo.inp -7.01246011345042 OK ( 12.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/xTB/regtest-5 (27 of 261) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-tddfpt-3 (37 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360942186 OK ( 17.92 sec) H2O_H2_pbe_mp2.inp -18.317851232516716 OK ( 18.33 sec) H2O_H2_pbe_rpa_restart.inp -18.361086664746864 OK ( 6.78 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805908894 OK ( 34.10 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711924 OK ( 6.46 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558186 OK ( 6.48 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244877 OK ( 10.49 sec) H2O_H2_pbe_grid.inp -18.324624974105507 OK ( 15.24 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387296 OK ( 4.88 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378217 OK ( 4.73 sec) H_H_given_embed.inp -0.490806789474797 OK ( 1.85 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164503 OK ( 24.70 sec) H2O_H2_pbe_FAB.inp -18.382658542703929 OK ( 22.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-embed (17 of 261) done in 181.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-p-efield (38 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106034847 OK ( 8.76 sec) H2O_grad_gpw.inp -16.990049554248174 OK ( 8.23 sec) H2_H2_no_freeHFX.inp -2.307711033963850 OK ( 4.33 sec) O2_dyn.inp -31.519145469519390 OK ( 6.27 sec) O2_dyn_mme.inp 0.50585916 OK ( 9.84 sec) CH_dyn_screen.inp -5.700371305136666 OK ( 8.84 sec) MOM_MP2_geoopt.inp -13.969020175109273 OK ( 8.51 sec) H2O_MD_mme.inp -17.056807611794614 OK ( 11.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mp2-grad (33 of 261) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mp2-stress (39 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 6.30 sec) ch2o_t2.inp 0.241502E+00 OK ( 9.37 sec) ch2o_t3.inp 0.183087E+00 OK ( 5.26 sec) ch2o_t4.inp 0.241502E+00 OK ( 3.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-tddfpt-3 (37 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ri-rpa (40 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 11.27 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 9.87 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 17.44 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 12.47 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 14.22 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 10.80 sec) no_pbe_uks_d_tddfpt.inp 0.27363 OK ( 8.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-tddfpt-2 (36 of 261) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-kg (41 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50936420E+00 OK ( 7.02 sec) H2O_stress_numdiag_mme.inp 7.69739704E-02 OK ( 7.70 sec) H2_stress_num.inp -3.92969741E+00 OK ( 12.51 sec) H2_stress_num_mme.inp -1.10026734E+00 OK ( 8.50 sec) CH3_stress_an.inp 1.66383001E+01 OK ( 8.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mp2-stress (39 of 261) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ec (42 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376183 OK ( 3.96 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243849 OK ( 3.28 sec) RI_RPA_CH3.inp -7.415612316023353 OK ( 4.93 sec) RI_RPA_H2O_SYRK.inp -17.145691221376193 OK ( 4.22 sec) RI_RPA_minimax_H_atom.inp -0.510122901484682 OK ( 2.19 sec) RI_RPA_H2O_minimax.inp -17.145691263471385 OK ( 4.50 sec) RI_RPA_H2O_PBE0.inp -17.122863632433699 OK ( 5.32 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055703 OK ( 6.64 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745423 OK ( 2.47 sec) RI_RPA_H2O_svd.inp -17.145632690184986 OK ( 3.91 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315843852 OK ( 3.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ri-rpa (40 of 261) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-4 (43 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 30.31 sec) Ar_2.inp -1055.79170847233013 OK ( 2.30 sec) Ar_3.inp -1055.30526447111015 OK ( 2.21 sec) Al_1_4.inp -8.27931596226315 OK ( 13.73 sec) H_sym.inp - OK ( 0.95 sec) cc1.inp -45.64761389790395 OK ( 12.78 sec) cc2.inp -46.03625569798439 OK ( 13.55 sec) C_bs.inp -11.26359819449280 OK ( 1.19 sec) C_band1.inp -45.08915810859659 OK ( 5.02 sec) C_band2.inp -45.08915810859659 OK ( 4.49 sec) C_band3.inp -45.08903830930061 OK ( 5.82 sec) ccn1.inp 12.8455 OK ( 3.71 sec) ccn2.inp 12.8456 OK ( 6.84 sec) ccn3.inp 3.7586 OK ( 1.94 sec) ccn4.inp 3.7586 OK ( 3.71 sec) cc2_lri.inp -55.63725191604748 OK ( 9.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-kp-2 (34 of 261) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-8 (44 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-kg H2_MD.inp -3.154884764179029 OK ( 7.00 sec) H2_MD-2.inp -3.154887174653902 OK ( 5.67 sec) H2_MD-3.inp -2.128219667685902 OK ( 3.90 sec) H2-libxc.inp -3.045352311648391 OK ( 0.43 sec) H2-libxc-ot.inp -3.045352311439546 OK ( 1.69 sec) H2-libxc-diag.inp -3.045352311652289 OK ( 0.70 sec) geo-phase-1.inp -2.229629395958777 OK ( 8.78 sec) geo-phase-2.inp - OK ( 0.09 sec) H2_KG-1.inp -3.085715086489011 OK ( 0.53 sec) H2_KG-2.inp -3.226998414745393 OK ( 2.00 sec) H2_H2O-xcLC.inp -18.143825547885854 OK ( 0.88 sec) H2_H2O-xcLLP.inp -18.143534964747047 OK ( 0.81 sec) H2_H2O-xcPW86.inp -18.143043340247033 OK ( 0.83 sec) H2_H2O-xcPW91.inp -18.142668216945410 OK ( 0.83 sec) H2_H2O-xcT92.inp -18.143724634599984 OK ( 0.76 sec) H2_H2O_ks.inp -18.130229622911163 OK ( 1.14 sec) H2_H2O_lsks.inp -18.130225854904943 OK ( 1.22 sec) H2-none.inp -3.359680053934447 OK ( 1.30 sec) H2_H2O-vdW.inp -18.149003390914359 OK ( 0.94 sec) H2_H2O-lri.inp 0.00011458 OK ( 3.50 sec) H2_H2O-kglri.inp -18.315743025070155 OK ( 3.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-kg (41 of 261) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-2-3 (45 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860919 OK ( 1.74 sec) H2O-field-gopt-lsd.inp -16.84348812829984 OK ( 2.77 sec) H2O-field.inp -15.90320150373306 OK ( 0.45 sec) H2O-field-lsd.inp -15.92914916395200 OK ( 0.80 sec) HF-field.inp -24.70767796237104 OK ( 3.42 sec) HF-field-gopt.inp -24.70292863028885 OK ( 9.89 sec) HF-field-debug.inp - OK ( 17.98 sec) HF-dfilter-debug.inp - OK ( 10.36 sec) HF-dfield-gopt.inp -24.70417205608732 OK ( 7.36 sec) HF-dfield.inp -24.70404339826412 OK ( 3.57 sec) HF-dfield-debug.inp - OK ( 16.09 sec) HF-loc-field.inp -24.70412191165740 OK ( 3.56 sec) HF-loc-field-gopt.inp -24.72100063320891 OK ( 10.75 sec) HF-loc-field-debug.inp - OK ( 8.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-p-efield (38 of 261) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sccs-3 (46 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326306 OK ( 0.96 sec) H2O_pao_exp.inp -17.202700832965434 OK ( 9.13 sec) H2O_pao_fock.inp -17.202700809205780 OK ( 20.15 sec) H2O_pao_rotinv.inp -17.202692125279288 OK ( 46.56 sec) H2O_pao_eq_prim.inp -17.202700829851953 OK ( 0.53 sec) H2O_pao_gth.inp -17.202684748184893 OK ( 20.15 sec) H2O_pao_exp_cluster.inp -17.202700830164328 OK ( 0.65 sec) H2O_pao_exp_cluster_sp.inp -17.202700550625067 OK ( 0.52 sec) H2O_pao_exp_sp.inp -17.202700469911235 OK ( 0.52 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 17.14 sec) H2O_pao_exp_hybrid.inp -17.202700830084254 OK ( 3.39 sec) H2O_pao_fock_hybrid.inp -17.202700806798696 OK ( 6.36 sec) H2O_pao_rotinv_hybrid.inp -17.202694071934037 OK ( 16.42 sec) H2O_pao_gth_hybrid.inp -17.202681595944728 OK ( 2.13 sec) H2O_ref2.inp -17.202822380853696 OK ( 0.99 sec) H2O_pao_rotinv_restart.inp -17.202811345547484 OK ( 0.96 sec) H2O_pao_check_grad.inp - OK ( 10.91 sec) H2O_pao_mixing.inp -17.204697953022393 OK ( 9.95 sec) H2O_pao_minimal.inp -17.140031230468164 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-pao-2 (35 of 261) done in 178.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-5 (47 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895255 OK ( 6.68 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890010 OK ( 8.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sccs-3 (46 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hfx (48 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381007387615 OK ( 0.88 sec) H2_H2O_ec.inp -18.464108628166422 OK ( 2.02 sec) H2_H2O_ecprim.inp -18.407102543305754 OK ( 1.74 sec) 2H2O_ecmao.inp -34.083890171064503 OK ( 6.47 sec) 2H2O_ecmao2.inp -34.502458683376688 OK ( 63.32 sec) H2O_ec.inp -17.262953794246044 OK ( 1.31 sec) HF_ec_dipole.inp -24.891706036835412 OK ( 3.22 sec) HF_ec_field.inp -24.890870603139540 OK ( 3.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ec (42 of 261) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hfx-2 (49 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.39 sec) si8_broy_stm.inp -30.92831595105476 OK ( 1.72 sec) si8_broy_wc.inp 1902.3467175868 OK ( 1.33 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 1.84 sec) si8_broy_wc_crazy_ene.inp 154.1072048902 OK ( 2.24 sec) si8_broy_dav_t300.inp -30.97124289402419 OK ( 1.75 sec) si8_broy_dav_t300_r.inp -31.06536104799980 OK ( 2.32 sec) si8_broy_dav_t5000_r.inp -31.15851464091135 OK ( 1.72 sec) si8_broy_dav_t300_lsd.inp -30.97300207092884 OK ( 2.96 sec) si8_broy_std_md.inp -31.06548770704143 OK ( 3.91 sec) si8_broy_dav_md.inp -31.07283550679341 OK ( 4.20 sec) si8_broy_davsparse_md.inp -31.06607603272796 OK ( 3.96 sec) si8_broy_ch.inp -30.95911274380951 OK ( 3.07 sec) mao_1.inp -34.30168601782020 OK ( 7.20 sec) mao_2.inp -34.30168601782036 OK ( 7.16 sec) mao_3.inp -34.30168601782024 OK ( 7.33 sec) mao_4.inp -16.76483187199735 OK ( 7.56 sec) mao_5.inp -17.15424637319670 OK ( 2.25 sec) local_energy.inp -34.30165995964960 OK ( 2.69 sec) local_stress.inp -31.06560242710607 OK ( 4.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-8 (44 of 261) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-7-1 (50 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380188 OK ( 1.01 sec) H2O-sl.inp -16.68704759380181 OK ( 1.51 sec) H2O-lsd-c.inp -16.68704759380188 OK ( 1.15 sec) H2O-lsd-sl.inp -16.68704759380181 OK ( 1.63 sec) H2O-lsd-c_ic.inp -16.68704759380187 OK ( 1.10 sec) H2O-lsd-sl_ic.inp -16.68704759380181 OK ( 1.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hfx-2 (49 of 261) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mom-2 (51 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 34.03 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 39.19 sec) w512_pint_nose.inp 9.5780711530207885 OK ( 2.13 sec) w512_pint_gle.inp -3.5646497002022230 OK ( 2.92 sec) w512_pint_pile.inp 3.1079980573534360 OK ( 3.20 sec) w512_pint_piglet.inp 218.99114652708741 OK ( 24.87 sec) w512_pint_qtb_fp0.inp 3.1097152626527915 OK ( 3.57 sec) w512_pint_qtb_fp1.inp 3.1102704018032865 OK ( 4.61 sec) w512_pint_qtb_fp1-1.restart 8.5170440538052752 OK ( 4.62 sec) centroid_velocity_init.inp 0.32999751991202320 OK ( 0.39 sec) he32_density.inp -2.1415575929544192E-005 OK ( 3.46 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 26.06 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 10.22 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 22.99 sec) water-in-helium-striding.inp 9.2149634888322535E-002 OK ( 25.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Pimd/regtest-2 (32 of 261) done in 229.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gw (52 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646946 OK ( 1.54 sec) si8_kerker.inp -31.15224294850919 OK ( 1.50 sec) si8_pulay.inp -31.16058546016013 OK ( 1.54 sec) si8_broy.inp -31.14863007616838 OK ( 1.35 sec) si8_pulay_md.inp -31.16148751725108 OK ( 5.40 sec) si8_pulay_skip.inp -31.16145405088852 OK ( 2.71 sec) si8_pulay_reduce.inp -31.16058546016029 OK ( 1.47 sec) si8_pulay_restore.inp -31.16058546016044 OK ( 1.53 sec) si8_pulay_inverse.inp -31.16058546016083 OK ( 1.50 sec) si8_pulay_inv_dbcsr.inp -31.16058546015543 OK ( 1.59 sec) si8_pulay_off.inp -33.01431207828871 OK ( 1.52 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982244 OK ( 1.52 sec) si8_pulay_mocubes.inp -31.16058546016038 OK ( 1.33 sec) si7c_kerker_test4.inp -32.89092890918081 OK ( 1.64 sec) si7c_kerker_test4_nopmix.inp -32.96309487108208 OK ( 1.71 sec) si7c_pulay_gapw.inp -32.83710556023754 OK ( 2.16 sec) si7c_broy_gapw.inp -32.76991775855271 OK ( 2.50 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205772 OK ( 3.22 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736452 OK ( 0.72 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871443 OK ( 3.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-5 (47 of 261) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-rel (53 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 0.71 sec) H2O-6.inp -17.14603641576940 OK ( 0.28 sec) H2-geo-1.inp -0.58531808518009 OK ( 0.53 sec) H2-geo-2.inp -1.12365243716354 OK ( 1.50 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.20 sec) H2-geo-4.inp -1.09108573590475 OK ( 3.06 sec) H2-geo-5.inp -1.15154865140786 OK ( 9.19 sec) Cu.inp -64.51883502592335 OK ( 0.61 sec) H2O-debug-1.inp -8.12084591824420 OK ( 1.51 sec) H2O-debug-2.inp -16.00183627256370 OK ( 0.85 sec) H2O-debug-3.inp -15.74262975087414 OK ( 0.61 sec) H2O-debug-4.inp -15.74262975087415 OK ( 0.69 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 3.43 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 7.24 sec) H2O-debug-7.inp -34.01122049553678 OK ( 5.88 sec) C2H4-meta.inp -14.34735860769278 OK ( 0.80 sec) test-pdb.inp -115.77996962493076 OK ( 1.63 sec) H2O+SC.inp - OK ( 1.11 sec) spin_restraint.inp -4.63868802467368 OK ( 2.05 sec) H2O-meta_g.inp -17.16168353864566 OK ( 2.80 sec) H2O-meta_hydro.inp -77.65379785725457 OK ( 2.50 sec) H2O-7.inp -17.14737299477587 OK ( 1.04 sec) H2O_wavelet_free.inp -16.59417144697736 OK ( 0.81 sec) H2O_wavelet_free2.inp -16.58217277102578 OK ( 0.85 sec) H2O_wavelet_XZ.inp -16.58705134777259 OK ( 0.73 sec) NO2-EFG-1.inp 0.2895206349786790E+00 OK ( 0.59 sec) H2O-8.inp -16.99998002341024 OK ( 0.70 sec) H2O-9.inp -17.16151288983609 OK ( 3.29 sec) H.inp -0.40345508311902 OK ( 0.61 sec) basis_none_1.inp -17.10569678703745 OK ( 9.21 sec) basis_none_2.inp -17.11076726662861 OK ( 6.79 sec) cell-1.inp -21.0495583581 OK ( 0.63 sec) cell-2.inp -21.0496558677 OK ( 0.56 sec) He3_multi_ddapc.inp -7.33496694463422 OK ( 0.98 sec) N.inp -9.66927782045850 OK ( 0.39 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.45 sec) h2o-otdiag.inp -17.09951347001995 OK ( 2.36 sec) h2o-diag.inp -16.10105776220370 OK ( 0.27 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 0.57 sec) h2o-otdiag-lsd.inp -12.43939517292133 OK ( 2.69 sec) H2O-extpot.inp -17.140002715561540 OK ( 2.98 sec) H-extpot.inp 0.367583149161544 OK ( 1.09 sec) H2O-analytic_vee.inp -17.165089831978847 OK ( 4.83 sec) H2O-read_cube.inp -17.165069594465511 OK ( 2.15 sec) 2H2O_meta_welltemp.inp -34.16302155141449 OK ( 1.67 sec) ND3_meta_welltemp.inp -11.80921591725916 OK ( 1.04 sec) H2O-gapw.inp -17.13880431623735 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-4 (43 of 261) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-admm-qps (54 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 3.07 sec) hcn_ts_r.inp 0.0841824037 OK ( 3.24 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 2.75 sec) hcn_ts_fix_e.inp -0.0641025093 OK ( 6.50 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 6.18 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 6.64 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 6.20 sec) hcn_md.inp -16.50121471893104 OK ( 4.79 sec) hcn_meta_coord.inp -16.65113632018285 OK ( 5.32 sec) hcn_meta_chaincoord.inp -16.64019903523817 OK ( 4.97 sec) hcn_meta_chaincoord_kind.inp -16.64019903523815 OK ( 4.92 sec) H2O_meta_pop.inp -17.15519751852305 OK ( 4.34 sec) H2O_meta_langevin.inp -17.16840576154068 OK ( 5.95 sec) Au13ico_mtd.inp -433.32355790139343 OK ( 5.95 sec) Au12_rmsd_AB_mtd.inp -397.79481882167863 OK ( 4.84 sec) Au12_rmsd_A_mtd.inp -397.77606915975463 OK ( 4.59 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 2.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-2-3 (45 of 261) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sccs-1 (55 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.15 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.20 sec) h2o_pint_qs_nve.inp -17.137404051108668 OK ( 3.83 sec) h2o_pint_qs_nose.inp -17.129537082523932 OK ( 4.16 sec) h2o_pint_qs_nose_restart.inp -17.129536882957890 OK ( 4.17 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.12 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.12 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.13 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.12 sec) he32_only.inp -2.1415575929544192E-005 OK ( 48.41 sec) he32_only_restart.inp -1.4377236656991897E-005 OK ( 40.12 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 41.61 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 42.89 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 43.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Pimd/regtest-1 (31 of 261) done in 266.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-kp-1 (56 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258753 OK ( 7.57 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454364 OK ( 8.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sccs-1 (55 of 261) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-kp-3 (57 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564420 OK ( 2.72 sec) evGW_H2O_PBE.inp -17.052437673872191 OK ( 2.62 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203857641147 OK ( 6.62 sec) evGW_OH_PBE.inp -16.414920515701251 OK ( 3.90 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185041425 OK ( 2.18 sec) G0W0_H2O_PBE_periodic.inp -17.144843116445259 OK ( 8.78 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 1.75 sec) evGW_OH_PBE_svd.inp -16.452864482292036 OK ( 3.88 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671263136 OK ( 2.02 sec) scGW0_H2O_PBE.inp -17.118441200805623 OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gw (52 of 261) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-slab (58 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-kp-3 cc1.inp -45.38964266770496 OK ( 15.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-kp-3 (57 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/ATOM/regtest-pseudo (59 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 10.21 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504247 OK ( 10.98 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 13.94 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348502 OK ( 18.28 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152198 OK ( 15.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mom-2 (51 of 261) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/DFTB/regtest-scc (60 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089181 OK ( 1.56 sec) H2O-hfx-2.inp -75.88215405089178 OK ( 1.61 sec) H2O-hfx-3.inp -75.90339016479440 OK ( 1.62 sec) CH-hfx-md.inp -0.382647034595E+02 OK ( 5.11 sec) CH-hfx-md-2.inp -0.382647034599E+02 OK ( 5.19 sec) H2O_pw.inp -3.7204188635 OK ( 2.46 sec) 4H2O-disk.inp -301.75610704461354 OK ( 3.53 sec) 4H2O-mix-disk-ram.inp -301.75610704461303 OK ( 3.28 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704461388 OK ( 6.62 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 12.94 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 7.81 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 10.01 sec) H2O-hfx-atprop.inp -16.95511512921175 OK ( 2.06 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.42 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 5.23 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496522 OK ( 5.34 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.14 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 11.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hfx (48 of 261) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/DFTB/regtest-scc-2 (61 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.06 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.12 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.12 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 1.73 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 1.73 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 1.16 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 1.27 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 1.21 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.14 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.28 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.28 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.52 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.15 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.55 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.52 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.52 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.23 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.13 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 1.50 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 1.15 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 1.54 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 1.46 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 1.88 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.29 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.26 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.24 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.38 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.22 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.32 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 1.50 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 1.54 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 1.54 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 1.39 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 1.47 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 1.36 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 2.68 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 2.86 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 3.04 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 3.23 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 2.03 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 4.79 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 1.92 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 2.03 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.72 sec) UO2-4x4x4-core-shell-debug.inp 0.0000023323 OK ( 1.13 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 0.64 sec) UO2-4x4x4-autofit.inp -948.240950199888175 OK ( 0.81 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.17 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.24 sec) UO2-2x2x2-coord-0.inp -77.461096471996342 OK ( 0.13 sec) UO2-2x2x2-coord-1.inp -77.461096471996342 OK ( 0.17 sec) UO2-2x2x2-coord-2.inp -77.461096471996413 OK ( 0.20 sec) UO2-2x2x2-coord-3.inp -77.461096471996271 OK ( 0.16 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422832 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-7-1 (50 of 261) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-3 (62 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-rel h2o-1.inp -75.93975427735967 OK ( 3.79 sec) h2o-2.inp -75.93978939363558 OK ( 3.49 sec) h2o-3.inp -75.94409355302942 OK ( 11.97 sec) h2o-4.inp -75.95928403949857 OK ( 12.85 sec) h2o-5.inp -75.51398967116303 OK ( 11.09 sec) Hg_rel.inp -19596.66535590104468 OK ( 31.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-rel (53 of 261) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ot (63 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 9.26 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 8.89 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 8.82 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 8.43 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 7.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-slab (58 of 261) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-1 (64 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083860361 OK ( 6.48 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083450442 OK ( 17.16 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 2.24 sec) H2O-ADMMS.inp -16.85334183947307 OK ( 3.02 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905327 OK ( 21.00 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257213 OK ( 27.71 sec) O2-triplett-ADMMS.inp -31.21968910738803 OK ( 4.79 sec) H2O-ADMMS-OPTX.inp -16.85655784132823 OK ( 2.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-admm-qps (54 of 261) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ps-implicit-2-1 (65 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-kp-1 c_1.inp -45.10384660417802 OK ( 4.95 sec) c_2.inp -45.68042106170804 OK ( 10.04 sec) c_3.inp -45.66762356228018 OK ( 5.98 sec) c_4.inp -45.66762356228018 OK ( 5.74 sec) c_5.inp -46.02680478900363 OK ( 3.44 sec) c_6.inp -45.65758013574602 OK ( 3.53 sec) c_gapw.inp -302.06260708400998 OK ( 5.71 sec) c_gapwxc.inp -45.66746891705023 OK ( 6.37 sec) cn_1.inp -49.27303752714445 OK ( 7.56 sec) c_dos.inp -45.65699752126759 OK ( 18.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-kp-1 (56 of 261) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-rtp-3 (66 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.71 sec) base2.inp -4.08611630192435 OK ( 4.98 sec) base3.inp -4.08519715577319 OK ( 9.36 sec) str1.inp -4.08612900850098 OK ( 4.51 sec) str2.inp -32.67544573650539 OK ( 26.66 sec) str3.inp -4.08521550626912 OK ( 26.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/DFTB/regtest-scc-2 (61 of 261) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dft-vdw-corr-3 (67 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.44 sec) H+.TI.inp 0.01842623370778 OK ( 0.44 sec) He2H-.inp -0.64219584509871 OK ( 0.37 sec) H+-bloechl.inp 0.01842328533408 OK ( 0.30 sec) He2H-bloechl-md.inp -0.53855807719297 OK ( 0.52 sec) He2H-bloechl.inp -0.33998448719932 OK ( 0.30 sec) H2O-bloechl.inp -17.15579833538236 OK ( 1.61 sec) H2O-bloechl-Spl.inp -17.15578542659977 OK ( 1.67 sec) H2O-bloechl-restraint.inp -17.14839328274277 OK ( 2.01 sec) CN.inp 0.751382 OK ( 0.31 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 1.11 sec) 2H2O_bsse.inp -0.000221 OK ( 1.04 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.82 sec) 3H2O_bsse.inp -1.271091 OK ( 2.69 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 2.51 sec) OH-H2O-bsse.inp -0.112213 OK ( 4.90 sec) H2O-langevin-1.inp -17.14549194477158 OK ( 0.69 sec) H2O-langevin-2.inp -17.14566019283182 OK ( 0.49 sec) H2O-ref-1.inp -17.14023455321826 OK ( 0.73 sec) H2O-ref-2.inp -17.14023455852142 OK ( 0.55 sec) H2O-ata.inp -17.14619625954578 OK ( 0.69 sec) CN-lowdin.inp 1.000000 OK ( 0.35 sec) H-ROKS.inp -0.47437344090953 OK ( 0.52 sec) N-ROKS.inp -9.72861898224368 OK ( 0.64 sec) O2-ROKS.inp -31.86289250210088 OK ( 1.95 sec) H+solv1.inp -0.10460403923646 OK ( 1.41 sec) H2O-solv.inp -14.76967241572270 OK ( 1.52 sec) H2O-solv2.inp -14.76967241572269 OK ( 1.53 sec) H2O-xc_none.inp -13.34544335665429 OK ( 1.33 sec) dynamics.inp -15.53408184170781 OK ( 0.31 sec) CH3OH.inp - OK ( 0.34 sec) rsgrid-dist-2.inp -17.15330028497961 OK ( 1.12 sec) rsgrid-dist-3.inp -16.47649111001179 OK ( 1.93 sec) dynamics-2.inp -17.19699427513456 OK ( 1.38 sec) ghost_overlap.inp -17.10554013166119 OK ( 1.14 sec) ghost_overlap_vdw.inp -17.10561530236849 OK ( 1.13 sec) NO2-mulliken.inp 1.000000 OK ( 1.38 sec) NO2-lowdin.inp 1.000000 OK ( 1.33 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046757 OK ( 0.53 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235402 OK ( 3.76 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571109 OK ( 15.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-3 (62 of 261) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-opt (68 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945007 OK ( 0.46 sec) NO2_lsd.inp -41.80953286582598 OK ( 1.10 sec) Ar-2.inp -21.04944232945006 OK ( 0.52 sec) Ar-3.inp -21.04610871679238 OK ( 0.32 sec) H2O_tddfpt.inp - OK ( 3.29 sec) H2O-tddfpt-saop.inp -17.25120086999037 OK ( 5.81 sec) Ar-4.inp -21.02354170107186 OK ( 0.89 sec) Ar-5.inp -20.99356122928000 OK ( 0.40 sec) pyridine.inp -57.88808977114641 OK ( 1.10 sec) Ar-12.inp -20.98454527375586 OK ( 0.14 sec) Ar-6.inp -63.10192148105189 OK ( 0.28 sec) Ar-7.inp -63.10192148105186 OK ( 0.31 sec) Ar-8.inp -63.10192148105186 OK ( 0.32 sec) Ar-9.inp -63.29915444324065 OK ( 0.45 sec) Ar-10.inp -63.29916456439324 OK ( 0.38 sec) Ar-11.inp -63.29916456439324 OK ( 0.38 sec) Ar-13.inp -21.19887771998747 OK ( 1.05 sec) K2.inp -0.37652979291129 OK ( 0.75 sec) H2.inp -1.06345574964568 OK ( 0.21 sec) H2O-geoopt.inp -17.15265558923487 OK ( 1.12 sec) H2O-fixed.inp -17.15247383311389 OK ( 1.06 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.42 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.34 sec) H2-inpp.inp - OK ( 0.30 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.31 sec) core_pp_1.inp -17.06757316657722 OK ( 0.22 sec) core_pp_2.inp -16.52445511125475 OK ( 0.35 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.08 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.28 sec) Ar-fine-1.inp -21.10344502369164 OK ( 0.24 sec) H2O-none.inp -17.64549062021285 OK ( 0.23 sec) H2O-noheader.inp -17.64549062021285 OK ( 0.24 sec) h4.t1.inp -2.09271001057167 OK ( 0.22 sec) h4.t2.inp -1.16908577342979 OK ( 0.29 sec) h4.t3.inp -2.02728809228231 OK ( 0.30 sec) h4.t4.inp 2.20545334176723 OK ( 0.26 sec) h4.t5.inp -2.09271001057167 OK ( 0.27 sec) h2.t1.inp -1.13667556231480 OK ( 3.03 sec) h2.t2.inp -1.13667556231480 OK ( 3.04 sec) Li2-0-SCF-PBE.inp -3.49794779473779 OK ( 11.60 sec) Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 0.52 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.52 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.47 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.41 sec) Ne_debug.inp -34.33457110273915 OK ( 2.43 sec) ghost_md.inp 0.00000000000000 OK ( 1.46 sec) hf.inp -19.51410572376766 OK ( 0.23 sec) He_PBE.inp -1.14398524502663 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-1 (64 of 261) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hfx-block (69 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673132 OK ( 21.68 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 13.88 sec) Hplus_dbl_cstr_md.inp -0.240556884150052 OK ( 7.54 sec) H2O_dbl_cstr_otcg.inp -17.21985837788911 OK ( 8.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ps-implicit-2-1 (65 of 261) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ls-rtp (70 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.24 sec) ch2o-2.inp -5.75087368892707 OK ( 0.10 sec) ch2o-3.inp -5.75463060809440 OK ( 0.41 sec) H+.inp 0.23499952945092 OK ( 0.47 sec) ch2o-4.inp -5.75087369849490 OK ( 0.38 sec) ch2o-5.inp -5.75463063389102 OK ( 1.17 sec) ch2o.inp -5.75087391751537 OK ( 0.12 sec) ch2o-r.inp -5.75087391754637 OK ( 0.09 sec) ch2o-p.inp -5.75087391754637 OK ( 0.12 sec) co.inp -5.04980895105760 OK ( 0.05 sec) h2o-1.inp -130.55701160134802 OK ( 1.89 sec) h2o-2.inp -130.54671457543003 OK ( 1.33 sec) h2o-3.inp -130.53135445145836 OK ( 1.51 sec) h2o-4.inp -130.55701202522698 OK ( 1.66 sec) h2o.inp -130.41378131485655 OK ( 0.86 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.72 sec) ch2o-ot1.inp -5.75817760657272 OK ( 0.18 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.16 sec) ch2o-ot3.inp -5.74238713882780 OK ( 0.20 sec) ch2o-ot4.inp -5.71482283252282 OK ( 0.20 sec) ch2o-ot6.inp -5.72519022607779 OK ( 0.17 sec) h2o-5.inp -130.55701160134802 OK ( 1.79 sec) test-lsd.inp -5.75878702495210 OK ( 0.87 sec) fa_atprop.inp -5.75463073188988 OK ( 0.25 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.09 sec) h2o_atprop.inp -130.55609411129302 OK ( 5.12 sec) h2o_md.inp -130.43511524968505 OK ( 3.38 sec) h2o_emd.inp -4.06522754234820 OK ( 2.64 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.10 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.34 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.84 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.80 sec) h2o_disp1.inp -130.41378131485655 OK ( 0.88 sec) h2o_disp2.inp -130.75835613183929 OK ( 1.04 sec) h2o_disp3.inp -130.76542984866680 OK ( 4.34 sec) h2o-6.inp -131.25337252595824 OK ( 4.13 sec) h2o-7.inp -131.26536755467671 OK ( 5.74 sec) h2o-atprop1.inp -130.77763634728419 OK ( 6.52 sec) h2o-atprop2.inp -131.68099550861828 OK ( 5.62 sec) h2o-atprop3.inp -131.33465894123017 OK ( 3.87 sec) c_kp1.inp -13.76936383448731 OK ( 6.99 sec) c_kp2.inp -13.76786043591555 OK ( 5.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/DFTB/regtest-scc (60 of 261) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/SE/regtest-force-mixing (71 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.25 sec) C2H4.inp -13.40449179372095 OK ( 1.33 sec) He2_ddapc_constraint.inp -5.12409717641054 OK ( 1.75 sec) He2_ddapc_constraint-2.inp -45.93928477678691 OK ( 1.90 sec) He2_ddapc_constraint-3.inp -6.83736408108199 OK ( 2.31 sec) He2_none.inp -5.14307655580282 OK ( 0.96 sec) He2_none_full_all.inp -5.14633419449017 OK ( 2.35 sec) He2_none_full_single.inp -5.14635296460521 OK ( 1.91 sec) He2_none_full_inverse.inp -5.14635321464786 OK ( 2.10 sec) He2_lumos.inp - OK ( 7.68 sec) H2O-geo-ot-evals.inp -16.79779859561384 OK ( 0.78 sec) H2O-geo-ot-mols.inp -33.56384349081979 OK ( 1.41 sec) H2O-geo-ot-pdos.inp -17.11010057083330 OK ( 2.83 sec) H2O-geo-pdos.inp -17.11090886162137 OK ( 2.30 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 3.89 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083332 OK ( 5.50 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 3.76 sec) H2O-geo-ot-lumo-all.inp -17.08951226957502 OK ( 3.45 sec) sic_ddapc_rt.inp -13.49756230181685 OK ( 0.92 sec) He2_ddapc_constraint-4.inp -5.11306984458303 OK ( 1.99 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 7.31 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115980 OK ( 3.73 sec) sic_energy.inp -16.68885651350376 OK ( 0.39 sec) C2H4-elf.inp -13.40989428665442 OK ( 0.78 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.20 sec) He_a_xz.inp -2.79892418663782 OK ( 0.17 sec) He_a_yz.inp -2.79892418663782 OK ( 0.18 sec) He_a_xy.inp -2.79892418663782 OK ( 0.19 sec) He_a_x.inp -2.79892988624903 OK ( 0.20 sec) He_a_y.inp -2.79892988624903 OK ( 0.19 sec) He_a_z.inp -2.79892988624903 OK ( 0.19 sec) H2O-geo-dos-1.inp -17.11090886164506 OK ( 1.95 sec) H2O-geo-dos-2.inp -17.11090886164506 OK ( 2.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ot (63 of 261) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-xc (72 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 3.96 sec) wfn_mix_1.inp -16.04727679178469 OK ( 1.82 sec) wfn_mix_2.inp -17.19408422718462 OK ( 7.23 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 5.79 sec) wfn_mix_loc-1.inp -16.86459883778888 OK ( 2.21 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 6.59 sec) wfn_mix_loc_mark-1.inp -16.75084004876565 OK ( 1.52 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 4.68 sec) H2O-delta-01.inp -16.81088193411193 OK ( 6.62 sec) H2O-delta-02.inp -17.17819891050782 OK ( 3.00 sec) H2O-delta-03.inp -16.81088185881392 OK ( 5.98 sec) H2O-delta-04.inp -17.17819854564468 OK ( 2.62 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 4.10 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 1.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-rtp-3 (66 of 261) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hfx-wfn-fitting (73 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227368 OK ( 9.29 sec) C-HF-q4-semi.inp 7.4532330693 OK ( 8.57 sec) C-rsPBE-q4-semi.inp 7.3738758799 OK ( 8.07 sec) C-rsPBE-q4-num.inp 7.3738760425 OK ( 3.22 sec) C-rsPBE-q4-num-herm.inp 7.3738759400 OK ( 2.21 sec) H-B3LYP-q1.inp 2.5428632075 OK ( 9.18 sec) O-B97-q6.inp 30.4819187963 OK ( 10.48 sec) O-PBE0-q6.inp 2055.4452088199 OK ( 19.33 sec) O_KG.inp 0.9385716530E-01 OK ( 0.06 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.08 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.31 sec) C_nlcc_3.inp 21.5213486315 OK ( 5.95 sec) C_nlcc_4.inp 1463.9352691584 OK ( 32.98 sec) upf1.inp -5.352864657647 OK ( 0.48 sec) upf2.inp -5.363886120382 OK ( 0.41 sec) ecp1.inp -5.362932801635 OK ( 0.07 sec) ecp2.inp -5.362932801635 OK ( 0.07 sec) ecp3.inp -14.882766372377 OK ( 0.07 sec) C_basis1.inp -37.747721651890 OK ( 0.25 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.19 sec) C_grb.inp -5.360945665362 OK ( 0.53 sec) Li_NLCC.inp 0.5527955347 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/ATOM/regtest-pseudo (59 of 261) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-tddfpt (74 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.66 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.53 sec) NO_tddfpt-s-1.inp 0.348523E+00 OK ( 2.54 sec) NO_tddfpt-t-1.inp 0.362442E+00 OK ( 2.58 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 0.62 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 0.76 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 2.76 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 0.65 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 0.80 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 2.01 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 2.91 sec) H2O_tddfpt_NTO.inp 0.551598E+00 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-tddfpt (74 of 261) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-tddfpt-stda (75 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863483 OK ( 3.52 sec) argon06.inp -85.15930663357963 OK ( 1.76 sec) argon07.inp -84.99398235205155 OK ( 3.44 sec) argon08.inp -85.02799062154801 OK ( 3.36 sec) argon09.inp -85.03363749232176 OK ( 2.22 sec) argon10.inp -85.03362446785525 OK ( 2.01 sec) argon11.inp -84.67837136853488 OK ( 3.54 sec) argon12.inp -84.67843111943681 OK ( 5.15 sec) argon13.inp -84.82011187244282 OK ( 2.79 sec) argon14.inp -84.69943317947252 OK ( 1.89 sec) argon-beef.inp -42.46387625350552 OK ( 6.40 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.25 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.28 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 3.59 sec) dftd3bj_t4.inp -84.2983390350 OK ( 2.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dft-vdw-corr-3 (67 of 261) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-libxc (76 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414315 OK ( 8.44 sec) H2-block-02.inp -5.92585104414315 OK ( 8.01 sec) H2-block-03.inp -5.92585104414315 OK ( 8.65 sec) H2-block-04.inp -5.92585104414315 OK ( 8.24 sec) H2-block-05.inp -6.05772455347402 OK ( 2.12 sec) H2-block-06.inp -5.79943194406138 OK ( 13.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hfx-block (69 of 261) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ps-implicit-2-2 (77 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/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 ( 0.02 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 ( 0.02 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443194966 OK ( 7.08 sec) 3H2_PBE.inp -0.79527067237464 OK ( 11.88 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 8.23 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 13.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-xc (72 of 261) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-1 (78 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055469 OK ( 3.11 sec) H2O-ls-emd-ewindow.inp 0.05293807927656 OK ( 2.42 sec) H2O-ls-emd-ngs.inp -17.02550719537104 OK ( 1.13 sec) H2O-ls-rtp-bch.inp -17.08907706661390 OK ( 1.25 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 1.86 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 0.66 sec) H2O-ls-emd-scf-restart.inp -17.08906866055469 OK ( 0.88 sec) H2O-ls-emd-mcweeny.inp -17.08906866055457 OK ( 2.90 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336033 OK ( 0.98 sec) emd-KG.inp -18.11820168793887 OK ( 1.66 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 1.76 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.40 sec) H2O-ls-emd-mixing.inp -17.08894042535786 OK ( 5.56 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817138 OK ( 33.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ls-rtp (70 of 261) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-6-2 (79 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543745 OK ( 0.37 sec) geo_opt_cg_2pnt.inp -35.282422123859682 OK ( 0.35 sec) geo_opt_cg_fit.inp -35.282422125840142 OK ( 0.69 sec) geo_opt_cg_gold.inp -35.282422125930744 OK ( 0.58 sec) geo_opt_lbfgs.inp -35.282422125160949 OK ( 0.21 sec) cell_opt_direct_bfgs.inp -35.644084205321676 OK ( 0.53 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340761 OK ( 0.67 sec) cell_opt_direct_cg_gold.inp -35.644084195146711 OK ( 1.64 sec) cell_opt_direct_lbfgs.inp -35.644084204264935 OK ( 0.34 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653628 OK ( 1.86 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152123547 OK ( 1.16 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939357 OK ( 2.74 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204945898 OK ( 2.46 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084197377225 OK ( 1.15 sec) cs_geo_opt_bfgs.inp -34.165775691654964 OK ( 0.35 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241865 OK ( 0.34 sec) cs_geo_opt_cg_fit.inp -34.165775838192239 OK ( 0.86 sec) cs_geo_opt_cg_gold.inp -34.165775835825656 OK ( 0.91 sec) cs_geo_opt_lbfgs.inp -34.165775670048376 OK ( 0.14 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233526 OK ( 0.67 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 0.52 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578719 OK ( 1.67 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212150 OK ( 0.24 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 1.22 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395703550401 OK ( 0.71 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859427760 OK ( 1.48 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395866623120 OK ( 1.29 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395834429005 OK ( 0.84 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266583 OK ( 0.43 sec) cell_sym_cubic.inp -129.122479134730867 OK ( 1.66 sec) cell_sym_hexagonal.inp -129.052065333860128 OK ( 2.17 sec) cell_sym_monoclinic.inp -129.286370317337372 OK ( 1.81 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702916463 OK ( 1.97 sec) cell_sym_none.inp -129.286370320930985 OK ( 1.86 sec) cell_sym_orthorhombic.inp -129.286369453636382 OK ( 1.78 sec) cell_sym_rhombohedral.inp -129.034371050828582 OK ( 1.54 sec) cell_sym_tetragonal_ab.inp -129.236924355268457 OK ( 1.47 sec) cell_sym_tetragonal_ac.inp -129.221951270149759 OK ( 1.71 sec) cell_sym_tetragonal_bc.inp -129.123186086819970 OK ( 1.49 sec) cell_sym_tetragonal.inp -129.236924331669400 OK ( 1.73 sec) cell_sym_triclinic.inp -129.286370282475758 OK ( 1.65 sec) cell_opt_constraint_none.inp -1210.562919201260456 OK ( 1.07 sec) cell_opt_constraint_xy.inp -1210.460826328253006 OK ( 1.26 sec) cell_opt_constraint_z.inp -1210.524637046922180 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-opt (68 of 261) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-12 (80 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072629 OK ( 6.64 sec) CH3-PBE0.inp -7.36936246289280 OK ( 5.19 sec) CH3-PBE0_TC.inp -7.35880126708421 OK ( 11.64 sec) CH4-HSE06.inp -8.07752172778399 OK ( 4.83 sec) CH4-HSE06_2.inp -8.07752172778400 OK ( 4.98 sec) CH4-HSE06_TC_2.inp -8.07752172778399 OK ( 7.67 sec) CH4-rsLDA.inp -8.07559808317112 OK ( 5.52 sec) CH4-PBE0.inp -8.07859057522392 OK ( 3.68 sec) CH4-PBE0_TC.inp -8.06493647353918 OK ( 7.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hfx-wfn-fitting (73 of 261) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-lvlshift (81 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 61.43 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 12.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/SE/regtest-force-mixing (71 of 261) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-plus_u (82 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 2.87 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 6.68 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 2.19 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 ( 1.72 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 3.84 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 1.77 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 2.64 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 2.78 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.68 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 2.10 sec) water_xTB.inp 0.185374E+00 OK ( 5.48 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 5.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-tddfpt-stda (75 of 261) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ps-implicit-1-3 (83 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886946 OK ( 15.89 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 17.86 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 9.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ps-implicit-2-2 (77 of 261) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-admm-4 (84 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581146 OK ( 3.04 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469094 OK ( 3.82 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454131 OK ( 3.16 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 7.38 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581146 OK ( 2.35 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997491 OK ( 2.53 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454521 OK ( 6.49 sec) H2O-tpssx_libxc.inp -33.88300963207325 OK ( 1.16 sec) diamond_br89_libxc_uks.inp -11.06581614935776 OK ( 14.74 sec) diamond_br89_libxc.inp -11.06581614935775 OK ( 7.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-libxc (76 of 261) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/ATOM/regtest-1 (85 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249487 OK ( 5.98 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 6.24 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272539 OK ( 6.05 sec) si8_noort_broy_wc_direct_ene.inp 555.1772186966 OK ( 5.99 sec) si8_lsd_broy_stm.inp -30.92831595105482 OK ( 3.01 sec) si8_lsd_broy_wc_ene.inp 1440.4657847124 OK ( 2.10 sec) si8_lsd_broy_wc.inp 2032.3804962041 OK ( 2.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-6-2 (79 of 261) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gw-ic-model (86 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 2.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gw-ic-model (86 of 261) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-almo-md (87 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205271741 OK ( 0.28 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 4.11 sec) H2O-qmmm-gauss-2.inp -16.86188849951899 OK ( 0.60 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 0.77 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.26 sec) H2O-qmmm-gauss-5.inp -16.86188849951897 OK ( 0.56 sec) H2O-qmmm-gauss-6.inp -16.78375982392698 OK ( 0.60 sec) H2O-qmmm-gauss-7.inp -16.89896479547880 OK ( 0.53 sec) H2O-qmmm-gauss-8.inp -16.87501328402681 OK ( 0.56 sec) H2O-qmmm-gauss-9.inp -16.69361998788067 OK ( 0.51 sec) H2O-qmmm-gauss-10.inp -16.76034008277382 OK ( 0.44 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.73 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 0.59 sec) H2O-qmmm-gauss-13.inp -16.67363982385442 OK ( 1.18 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 0.96 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 2.83 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.62 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.08 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.16 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 1.93 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 1.96 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 9.59 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359774 OK ( 13.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-1 (78 of 261) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-pao-1 (88 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222236 OK ( 4.78 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 5.16 sec) c2h2-gpw-off.inp -12.47387109222236 OK ( 4.83 sec) c2h2-gpw-off.inp 0.261219 OK ( 5.33 sec) c2h2-gpw-reduce.inp -12.47387109222236 OK ( 4.88 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 5.05 sec) c2h2-gpw-restore.inp -12.47387109222236 OK ( 5.09 sec) c2h2-gpw-restore.inp 0.261219 OK ( 4.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-lvlshift (81 of 261) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ri-mp2 (89 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133893 OK ( 1.34 sec) H2O-rks-otcg.inp 0.00810424611754 OK ( 1.84 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 1.35 sec) H2O-uks-otcg.inp 0.00708256762595 OK ( 2.79 sec) H2O-rks-diag-mulliken.inp 0.04016461184323 OK ( 1.28 sec) H2O-rks-otcg-mulliken.inp 0.04016161498385 OK ( 2.21 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 1.41 sec) H2O-uks-otcg-mulliken.inp 0.04340807278584 OK ( 2.66 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 0.66 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.25 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 0.90 sec) H2O-uks-otcg-lowdin.inp 0.03279099850588 OK ( 1.18 sec) H2O-rks-u_ramping.inp 0.04016157926491 OK ( 4.22 sec) H2O-uks-u_ramping.inp 0.04016672581440 OK ( 7.33 sec) H2O-rks-u_ramping_reset.inp 0.04016030391140 OK ( 6.14 sec) H2O-uks-u_ramping_reset.inp 0.04016518528113 OK ( 9.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-plus_u (82 of 261) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-almo-2 (90 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 0.57 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 0.61 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.11 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.11 sec) water_massive.inp -0.643671130284E+01 OK ( 0.69 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 0.68 sec) acn-3.inp - OK ( 0.76 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.17 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.17 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.16 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.13 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.79 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.35 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 ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.03 sec) mfi.inp 0.433855168086E+00 OK ( 0.79 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 0.63 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 0.67 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 ( 0.42 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.41 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 0.71 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 0.66 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.79 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 0.79 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 0.73 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.80 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 0.66 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 0.71 sec) interface.inp -0.582242994901E+00 OK ( 0.09 sec) interface-2.inp - OK ( 0.09 sec) mfi_geo.inp 0.1229559807 OK ( 0.69 sec) mfi_geo2.inp 0.0119785072 OK ( 1.33 sec) mfi_geo3.inp 0.0000039863 OK ( 1.77 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.66 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.70 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.70 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.67 sec) argon_opt_cell.inp -0.1961397798 OK ( 10.10 sec) argon_opt_cell_ks.inp -0.1951755593 OK ( 7.18 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.90 sec) Si_tersoff.inp -4.9278652447 OK ( 1.62 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.41 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.45 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.11 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.09 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-12 (80 of 261) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nonortho (91 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012412 OK ( 10.20 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 8.72 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739782 OK ( 1.51 sec) Ar_spatial_dep_dielec.inp -33.08869360710992 OK ( 6.92 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 19.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ps-implicit-1-3 (83 of 261) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gapw-4 (92 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 3.21 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824592 OK ( 2.92 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540836 OK ( 2.90 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824593 OK ( 2.82 sec) MD-1.inp -8.09070010108431 OK ( 9.48 sec) MD-2_OT.inp -8.08815690727664 OK ( 10.15 sec) MD-2_no_OT.inp -8.08817594712531 OK ( 9.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-admm-4 (84 of 261) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/SE/regtest (93 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653635 OK ( 7.42 sec) almo-md-full-x-then-scf.inp -136.986095053499270 OK ( 11.42 sec) almo-md-no-aspc.inp -136.473484271103132 OK ( 4.16 sec) xalmo-scf-md.inp -136.705599282831741 OK ( 7.09 sec) almo-md.inp -136.622582483465919 OK ( 4.23 sec) almo-md-wannier.inp -136.473478972490227 OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-almo-md (87 of 261) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-7-2 (94 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557669712700 OK ( 5.89 sec) RI_MP2_H2O_MME.inp -17.054236987683783 OK ( 2.70 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834589 OK ( 4.34 sec) RI_MP2_CH3.inp -7.284101370683141 OK ( 3.56 sec) opt_basis_O_ext_init.inp -0.09704622645622 OK ( 5.73 sec) opt_basis_O_auto_gen.inp -0.09700205590613 OK ( 5.95 sec) opt_basis_O_num_func.inp -0.09706589802178 OK ( 5.59 sec) RI_MP2_CH3_auto.inp -7.283986189880403 OK ( 3.53 sec) RI_MP2_H2O_svd.inp -17.049450983959126 OK ( 2.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ri-mp2 (89 of 261) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nmr-uks-1 (95 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nonortho graphite.inp -0.192814784353E+02 OK ( 0.76 sec) graphite2.inp -0.192700098541E+02 OK ( 0.88 sec) graphite3.inp -0.192814784330E+02 OK ( 0.87 sec) graphite-stm.inp - OK ( 6.60 sec) graphite-lumo.inp -15.517030 OK ( 1.76 sec) graph_b111.inp 2.15955388E+01 OK ( 7.20 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 10.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nonortho (91 of 261) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hfx-periodic (96 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/ATOM/regtest-1 Ac.inp -24338.791030113985 OK ( 0.08 sec) Ag.inp -5315.691187428832 OK ( 0.37 sec) Al.inp -242.815232497784 OK ( 0.27 sec) Am.inp -30427.792798441697 OK ( 0.52 sec) Ar.inp -526.694446799817 OK ( 0.24 sec) As.inp -2260.822276847677 OK ( 0.33 sec) At.inp -21838.167125322638 OK ( 0.06 sec) Au.inp -19017.203789898129 OK ( 0.15 sec) Ba.inp -8135.267022793046 OK ( 0.12 sec) Be.inp -12.028666750855 OK ( 0.05 sec) Bi.inp -21538.492056252449 OK ( 0.58 sec) B.inp -24.642996122822 OK ( 0.29 sec) Bk.inp -29092.102935137100 OK ( 0.25 sec) Br.inp -2573.230344502088 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.10 sec) Cd.inp -4755.162250522544 OK ( 0.04 sec) Ce.inp -7580.953295739572 OK ( 0.18 sec) Cf.inp -32945.088998310617 OK ( 0.11 sec) C.inp -37.800453482379 OK ( 0.26 sec) Cl.inp -12.014421996940 OK ( 0.07 sec) Cm.inp -32145.587504855070 OK ( 0.10 sec) Co.inp -1380.064008932945 OK ( 0.19 sec) Cr.inp -1048.280115347610 OK ( 0.22 sec) Cs.inp -7783.852858866960 OK ( 0.37 sec) Cu.inp -1660.947580362262 OK ( 0.41 sec) Dy.inp -12424.359254432256 OK ( 0.33 sec) Er.inp -13365.376348109578 OK ( 0.29 sec) Es.inp -28975.418149043038 OK ( 0.03 sec) Eu.inp -11038.900942216123 OK ( 0.23 sec) Fe.inp -1269.185907354047 OK ( 0.03 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344735 OK ( 0.22 sec) Fr.inp -24256.533496930115 OK ( 0.27 sec) Ga.inp -141.305136524845 OK ( 0.09 sec) Gd.inp -10382.687670791553 OK ( 0.24 sec) Ge.inp -2076.605271023543 OK ( 0.55 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084753 OK ( 0.12 sec) Hg.inp -18489.969415112231 OK ( 0.58 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656419 OK ( 0.28 sec) I.inp -6277.337937891361 OK ( 0.03 sec) In.inp -5742.002592064515 OK ( 0.31 sec) Ir.inp -16809.392853649337 OK ( 0.32 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503369 OK ( 0.07 sec) La.inp -8907.178393448123 OK ( 0.10 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558718 OK ( 0.15 sec) Lu.inp -13847.754838319983 OK ( 0.08 sec) Md.inp -32034.920390459127 OK ( 0.16 sec) Mg.inp -199.838235999810 OK ( 0.03 sec) Mn.inp -1148.426745992359 OK ( 0.19 sec) Mo.inp -7.280764062212 OK ( 0.08 sec) Na.inp -162.164361900050 OK ( 0.58 sec) Nb.inp -3788.706944734593 OK ( 0.18 sec) Nd.inp -9285.360557295480 OK ( 0.53 sec) Ne.inp -128.741292431383 OK ( 0.40 sec) Ni.inp -1507.584369129008 OK ( 0.40 sec) N.inp -54.324392743876 OK ( 0.08 sec) No.inp -32781.062987846948 OK ( 0.10 sec) Np.inp -26324.227023421819 OK ( 0.11 sec) O.inp -74.916452218172 OK ( 0.07 sec) Os.inp -16293.593739778915 OK ( 0.18 sec) Pa.inp -25009.637645804250 OK ( 0.18 sec) Pb.inp -19523.620036653549 OK ( 0.39 sec) Pd.inp -4937.941493761914 OK ( 0.42 sec) P.inp -341.025422074612 OK ( 0.69 sec) Pm.inp -9651.249736044889 OK ( 0.20 sec) Po.inp -20670.502303047517 OK ( 0.20 sec) Pr.inp -8895.969300207917 OK ( 0.14 sec) Pt.inp -16995.855824396462 OK ( 0.12 sec) Pu.inp -27028.459891878862 OK ( 0.44 sec) Ra.inp -14723.104398983764 OK ( 0.08 sec) Rb.inp -2936.319637163685 OK ( 0.34 sec) Re.inp -15779.783125021502 OK ( 0.11 sec) Rh.inp -4682.991529519679 OK ( 0.05 sec) Rn.inp -21819.776384259414 OK ( 0.55 sec) Ru.inp -4438.882360361496 OK ( 0.20 sec) Sb.inp -6310.230407621430 OK ( 0.19 sec) Sc.inp -758.665287388329 OK ( 0.14 sec) Se.inp -2401.120959563853 OK ( 0.32 sec) Si.inp -289.360567005379 OK ( 0.25 sec) S.inp -398.093297681922 OK ( 0.22 sec) Sm.inp -10038.122558654821 OK ( 0.40 sec) Sn.inp -6019.814831869666 OK ( 0.20 sec) Sr.inp -3129.388218546496 OK ( 0.18 sec) Ta.inp -14795.474901677404 OK ( 0.24 sec) Tb.inp -11229.649115708384 OK ( 0.14 sec) Tc.inp -4206.714144398871 OK ( 0.11 sec) Te.inp -6614.277191170418 OK ( 0.32 sec) Th.inp -24362.665311389956 OK ( 0.37 sec) Ti.inp -849.069869775762 OK ( 0.28 sec) Tl.inp -18964.980392422662 OK ( 0.12 sec) Tm.inp -12943.673231341221 OK ( 0.39 sec) U.inp -25598.130377186113 OK ( 0.76 sec) V.inp -941.660675122607 OK ( 0.07 sec) W.inp -15283.018032218426 OK ( 0.25 sec) Xe.inp -5307.534782330837 OK ( 0.20 sec) Yb.inp -13395.794054369213 OK ( 0.13 sec) Y.inp -3333.557345854179 OK ( 0.11 sec) Zn.inp -1699.535304184783 OK ( 0.07 sec) Zr.inp -3536.662607697576 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/ATOM/regtest-1 (85 of 261) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hybrid-4 (97 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911983 OK ( 0.72 sec) H2_pao_exp.inp -1.160920889690757 OK ( 12.93 sec) H2_pao_fock.inp -1.160920879044586 OK ( 11.74 sec) H2_pao_rotinv.inp -1.160920882471588 OK ( 2.82 sec) H2_pao_gth.inp -1.160920853944607 OK ( 6.60 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 3.89 sec) H2_pao_exp_checkgrad.inp - OK ( 1.40 sec) H2_pao_fock_checkgrad.inp - OK ( 3.23 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.95 sec) H2_pao_gth_checkgrad.inp - OK ( 6.29 sec) H2_pao_fock_checkforces.inp - OK ( 2.40 sec) H2_pao_rotinv_checkforces.inp - OK ( 2.17 sec) H2O_hybrid_ML.inp -17.187378917565329 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-pao-1 (88 of 261) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gapw (98 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992060 OK ( 2.29 sec) almo-no-deloc.inp -137.557304848837788 OK ( 1.92 sec) s-almo-no-deloc.inp -376.100811006942308 OK ( 3.29 sec) s-almo-no-deloc-odd-ne.inp -115.255611368693209 OK ( 3.41 sec) FH-chain.inp -98.108319996672193 OK ( 2.96 sec) ion-pair.inp -115.006279649265934 OK ( 20.82 sec) LiF.inp -127.539319485649145 OK ( 5.51 sec) zero-electron-frag.inp -98.728605260047260 OK ( 4.45 sec) matrix-iterate.inp -127.379124535900814 OK ( 6.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-almo-2 (90 of 261) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nmr-6 (99 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gapw-4 CO.inp -111.98853660284668 OK ( 0.65 sec) CO_xastpxfh.inp -92.34078808086159 OK ( 1.62 sec) CO_xastpxfh_locall.inp -92.76703520816162 OK ( 2.01 sec) CO_xastpxfh_150Ry.inp -92.84739365620297 OK ( 2.37 sec) CO_xastpxfh_pdos.inp -92.34078808086159 OK ( 2.22 sec) H2O_gpw.inp -17.10774257571085 OK ( 2.19 sec) Ne-BP.inp -128.04346037104057 OK ( 2.38 sec) H2O_gpw_full_gapw.inp -17.10774257571105 OK ( 2.78 sec) H2O_Onopaw.inp -17.10774257571090 OK ( 2.45 sec) H2O_allnopaw.inp -16.14000416607021 OK ( 8.55 sec) H2O_Hnopaw_pp.inp -14.67461511721957 OK ( 0.34 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.04 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.06 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.04 sec) H2O_Onopaw_gop.inp -17.10699808931048 OK ( 2.11 sec) Fe.inp -1169.32261586004256 OK ( 0.59 sec) H2O_constant_extpot_GAPW.inp -17.15693243216040 OK ( 2.53 sec) H2O_uniform_efield_GAPW.inp -17.15696477358602 OK ( 3.56 sec) O2_xas_beta_spin.inp -20.79715367779690 OK ( 3.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gapw-4 (92 of 261) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ot-1 (100 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.19 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482422960 OK ( 0.16 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549266 OK ( 0.31 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310697 OK ( 0.31 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672401 OK ( 0.33 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741809 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333243 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839851 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699593 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184935005 OK ( 0.51 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.32 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.32 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843870 OK ( 0.37 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997935 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055707 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735651 OK ( 0.39 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 -77.426302152735062 OK ( 0.45 sec) UO2-switch2binary_restart-2.inp -77.379440574247937 OK ( 0.43 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.35 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358921 OK ( 0.57 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737816 OK ( 0.74 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 0.86 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 0.76 sec) UO2-2x2x2-genpot_units.inp -77.461096432231145 OK ( 0.48 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.29 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309486 OK ( 0.48 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722188 OK ( 0.36 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 0.62 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455317 OK ( 0.30 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101333 OK ( 0.50 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618425 OK ( 0.37 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459780 OK ( 0.64 sec) UO2-2x2x2-cascade-1.inp -77.223324647988534 OK ( 2.03 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.24 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114837 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089553 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 0.30 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266393 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972895 OK ( 0.29 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232752 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377254 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.30 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549266 OK ( 0.26 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915521 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499345 OK ( 0.32 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070495 OK ( 0.41 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068633 OK ( 0.18 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070566 OK ( 0.24 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853938 OK ( 0.96 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851835 OK ( 0.14 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854848 OK ( 0.17 sec) UO2-4x4x4-fixd.inp -619.588154772236862 OK ( 0.54 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 0.78 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 0.74 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 0.97 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-7-2 (94 of 261) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-cdft (101 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.52 sec) mol.inp -0.713831957463E+02 OK ( 12.17 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.19 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.20 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 -348.94150458005095 OK ( 1.25 sec) water_3_fdbg_inv.inp -352.12828908277055 OK ( 1.40 sec) water_3_full.inp -12.8190719912 OK ( 0.73 sec) water_3_full_num.inp -12.8190719693 OK ( 0.79 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.55 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.73 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.84 sec) zwitt.inp -0.336338875788E+02 OK ( 3.55 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 4.59 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 4.59 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 4.91 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 5.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/SE/regtest (93 of 261) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest-2-2 (102 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.40 sec) CH4-PBE0_TC.inp -7.94392207396057 OK ( 3.86 sec) CH3-PBE0_TC.inp -7.34351803812912 OK ( 4.38 sec) CH3-PBE0_TC_LRC.inp -7.35848767040133 OK ( 6.05 sec) CH4-PBE0_TC_LRC.inp -7.96099821194751 OK ( 4.55 sec) farming-1.inp - OK ( 7.62 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853923 OK ( 1.47 sec) Ne-periodic-shortrange.inp -772.98184640120996 OK ( 5.69 sec) wB97X-V.inp -1.11098988553660 OK ( 2.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hybrid-4 (97 of 261) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gapw-1 (103 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414226 OK ( 0.51 sec) H2O-gapw-all.inp -75.88129901176886 OK ( 0.66 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.34 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.30 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.31 sec) H2O-gapwxc-gth.inp -17.16421780562204 OK ( 0.97 sec) H2S-gapw.inp -11.26886317833802 OK ( 0.43 sec) HF_gapw_all_LB.inp -98.78814781392106 OK ( 0.68 sec) OF_gapw_all_lsd_LB.inp -174.10093735018211 OK ( 1.35 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.29 sec) He2-all.inp -5.00398521082517 OK ( 0.57 sec) He2-all-md.inp -5.02915069982270 OK ( 2.76 sec) H2O-gapw-gth-pvh.inp -17.16034506414224 OK ( 0.46 sec) H2O-gapw-all_noortho.inp -75.88145710711669 OK ( 0.91 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.42 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.37 sec) Be_GAPW.inp -14.78558413889288 OK ( 0.39 sec) Na_atom.inp -154.80563563673286 OK ( 2.62 sec) h2o_dist.inp -17.10541211310301 OK ( 1.31 sec) H2S-gapw-gop.inp -11.25667348915578 OK ( 1.04 sec) H2S-gapw-ot.inp -11.03318649902910 OK ( 0.50 sec) H2S-gapw-gop-ot.inp -11.25777225793773 OK ( 1.28 sec) xrd.inp - OK ( 0.93 sec) HF_gapw_TPSS.inp -100.48458714819621 OK ( 13.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gapw (98 of 261) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ps-implicit-1-1 (104 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681316E+03 OK ( 4.45 sec) O2-UKS-NMR-2.inp 0.681848E+03 OK ( 5.05 sec) O2-UKS-NMR-3.inp 0.681219E+03 OK ( 4.56 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 1.75 sec) O2-UKS-NMR-5.inp 0.681807E+03 OK ( 4.62 sec) O2-UKS-NMR-6.inp 0.681793E+03 OK ( 4.96 sec) O2-UKS-NMR-7.inp 0.681338E+03 OK ( 4.88 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 4.93 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 4.62 sec) O2-UKS-NMR-10.inp 0.681233E+03 OK ( 4.93 sec) O2-UKS-NMR-11.inp 0.681796E+03 OK ( 4.74 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 5.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nmr-uks-1 (95 of 261) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-pao-4 (105 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501110 OK ( 2.31 sec) H2O-trunc-auto.inp -75.99943504501108 OK ( 2.53 sec) H2O-coul-0.inp -76.02314790926957 OK ( 1.86 sec) H2O-trunc-auto-md.inp -0.752385976549E+02 OK ( 4.60 sec) CH3-trunc-auto.inp -39.13005530521971 OK ( 2.92 sec) CH3-trunc-1.inp -39.36116309758005 OK ( 3.25 sec) CH3-trunc-auto-md.inp -0.387264302095E+02 OK ( 6.41 sec) CH3-coul-0.inp -39.39910229688938 OK ( 2.70 sec) h2o-respa.inp -76.02310918726108 OK ( 12.87 sec) h2o-respa_restart.inp -76.02267217092384 OK ( 9.46 sec) H2O-id-auto.inp -88.00800458674919 OK ( 1.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hfx-periodic (96 of 261) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-kind (106 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942804 OK ( 1.55 sec) HeH-water-cdft-state-1.inp - OK ( 7.28 sec) HeH-water-cdft-state-2.inp - OK ( 4.66 sec) HeH-water-mixed-cdft-1.inp 0.318940758388 OK ( 2.01 sec) HeH-water-mixed-cdft-2.inp 0.318940758388 OK ( 2.84 sec) HeH-water-mixed-cdft-3.inp -2.564762048102103 OK ( 5.74 sec) HeH-water-mixed-cdft-4.inp -2.564762048101300 OK ( 7.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-cdft (101 of 261) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-polar (107 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ot-1 H2O.inp -17.13993294311398 OK ( 0.84 sec) H2O-print.inp -17.13993294311398 OK ( 2.64 sec) H2O-OT-1.inp -17.13993288675957 OK ( 1.21 sec) H2O-OT-2.inp -17.13993271133288 OK ( 0.99 sec) H2O-OT-3.inp -17.14010565288807 OK ( 3.20 sec) H2O-OT-4.inp -17.13983663795007 OK ( 0.56 sec) H2O-OT-5.inp -17.14028119979765 OK ( 0.37 sec) H2O-OT-6.inp -17.14023441029536 OK ( 1.86 sec) H2-1.inp -0.81434928939886 OK ( 1.09 sec) H2-2.inp -0.80551808334119 OK ( 0.82 sec) H2-3.inp -0.81893458480537 OK ( 0.99 sec) Ar-14.inp -20.95260103651541 OK ( 0.21 sec) Ar-15.inp -20.94915328744441 OK ( 0.31 sec) Ar-16.inp -20.95260103651541 OK ( 0.23 sec) Ar-17.inp -20.94915310647808 OK ( 0.28 sec) Ar-18.inp -20.95260103651541 OK ( 0.21 sec) Ar-19.inp -20.94915329488926 OK ( 0.29 sec) Ar-20.inp -20.95260103651541 OK ( 0.21 sec) Ar-21.inp -20.94915329581157 OK ( 0.28 sec) H2O-7.inp -16.61131961071498 OK ( 0.29 sec) H2O-8.inp -16.81098264028681 OK ( 1.19 sec) H2O-9.inp -16.81101028499615 OK ( 0.74 sec) H2O-10.inp -16.81101154767016 OK ( 0.82 sec) H2O-OT-ASPC-1.inp -17.13993294716182 OK ( 1.64 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 1.35 sec) H2O-OT-ASPC-3.inp -17.13994199188304 OK ( 1.84 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 1.76 sec) H2O-OT-ASPC-5.inp -17.13993068757217 OK ( 1.04 sec) H2O-OT-ASPC-6.inp -17.13941008471566 OK ( 0.83 sec) H2O-bs_input.inp -17.13993294311399 OK ( 0.84 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 2.12 sec) H2O-broyden-2.inp -17.16049547966207 OK ( 1.98 sec) H2O-inverse_up.inp -17.14017488226971 OK ( 1.64 sec) H2O-magnetic.inp 0.00000000 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ot-1 (100 of 261) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-5 (108 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 1.94 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 0.94 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 1.93 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 1.79 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.11 sec) no-gapw-1.inp 0.239535E+04 OK ( 4.33 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.41 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.50 sec) no-gapw-4.inp 0.380130E+03 OK ( 4.02 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.27 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 1.98 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 1.93 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 4.92 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 4.90 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.00 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.61 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.05 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 0.75 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.09 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.47 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 1.81 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nmr-6 (99 of 261) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nmr-1 (109 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-kind ch2o_1.inp -22.56644338703091 OK ( 0.46 sec) ch2o_2.inp -22.56644338703078 OK ( 0.42 sec) ch2o_3.inp -59.93603129436826 OK ( 0.53 sec) ch2o_4.inp -59.93603129436802 OK ( 0.40 sec) ch2o_5.inp -22.56644338703090 OK ( 0.48 sec) ch2o_6.inp -59.93603129436838 OK ( 0.49 sec) ch2o_7.inp -22.56644338703091 OK ( 0.45 sec) ch2o_8.inp -22.56644338703092 OK ( 0.44 sec) ch2o_9.inp -22.56644338703091 OK ( 0.42 sec) H2_upf.inp -1.13501864145770 OK ( 4.79 sec) H2O_upf.inp -17.11482991133873 OK ( 8.84 sec) CH2O_upf.inp -22.74204033151459 OK ( 9.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-kind (106 of 261) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ot-2 (110 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725424273 OK ( 4.06 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 4.92 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 10.49 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 10.34 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467314 OK ( 1.26 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 1.19 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ps-implicit-1-1 (104 of 261) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-almo-1 (111 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.34 sec) h2o_LRraman_loc.inp 0.00915 OK ( 6.60 sec) h2o_LRraman_noort.inp 0.02330 OK ( 2.37 sec) H2O_md_polar.inp 0.63532 OK ( 12.75 sec) xTB_LRraman.inp 0.00624 OK ( 0.28 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.26 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 2.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-polar (107 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-1-4 (112 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gapw-1 CO.inp -110.24233125204853 OK ( 0.25 sec) CO_xastphh.inp -100.25171072119450 OK ( 0.54 sec) CO_xastphh_r.inp -90.51322995242346 OK ( 1.15 sec) CO_xastpfh.inp -79.09997117400216 OK ( 1.47 sec) CH3SH_xastpfh_overlap.inp -430.51912534155178 OK ( 12.20 sec) CH3SH_xastpfh_list.inp -430.51907934798294 OK ( 3.54 sec) c8_pmix_gapw_all.inp -302.63376739633412 OK ( 3.51 sec) c8_pmix_gapw_all_xashh.inp -297.77088288753902 OK ( 3.27 sec) c8_broy_gapw_all.inp -303.76231051465675 OK ( 1.24 sec) c8_broy_gapw_all_xashh.inp -296.95066303780794 OK ( 7.34 sec) CO_xastpfh_gsot.inp -79.09997113686539 OK ( 2.64 sec) CO_xastpflex.inp -104.77564814885733 OK ( 5.70 sec) CO_xastpflex_c0.3l0.7.inp -96.35021235210149 OK ( 1.04 sec) CO_xastpflex_c0.3.inp -96.24333752602618 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gapw-1 (103 of 261) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest-3-4 (113 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488257269 OK ( 2.32 sec) ZrF2-PM6.inp -986.05934590948800 OK ( 0.81 sec) Hg_cat.inp -17.60873200000000 OK ( 0.13 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.04 sec) Fe2.inp -841.18110698087821 OK ( 0.23 sec) FeC.inp -545.05816363206486 OK ( 0.17 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.19 sec) FeH_7cat.inp -144.32569270051400 OK ( 0.14 sec) FeH_8cat.inp -46.77363824958213 OK ( 0.17 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342261 OK ( 1.95 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488257269 OK ( 2.26 sec) CH3Cl2.inp -675.24590158166939 OK ( 1.27 sec) c2h5cl.inp -567.95662868872796 OK ( 12.89 sec) sio2.inp -655.26147156431955 OK ( 4.47 sec) stp1.inp -1789.84713338782717 OK ( 0.21 sec) stp2.inp -1866.80999960501481 OK ( 0.28 sec) stp3.inp -1830.57737362865964 OK ( 0.42 sec) stp4.inp -1855.59205973408052 OK ( 0.42 sec) stp6.inp -1789.84713338782717 OK ( 0.32 sec) scan_zn_1w_cp2k.inp -282.31129947389280 OK ( 2.27 sec) zn_1w_debug.inp -329.29454943706219 OK ( 11.57 sec) H2O-32.inp -10178.11028409525898 OK ( 2.48 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.33 sec) 2h2o_disp1.inp -649.05174548613354 OK ( 0.17 sec) 2h2o_disp2.inp -649.05174548613354 OK ( 0.20 sec) 2h2o_disp3.inp -649.14047694570911 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest-2-2 (102 of 261) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mp2-3 (114 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005034 OK ( 6.57 sec) H2_dist_0.9_pao.inp -1.153696829898633 OK ( 6.98 sec) H2_dist_1.2_pao.inp -1.105593015894109 OK ( 7.21 sec) H2_dist_0.9_GP.inp -1.153605590901857 OK ( 0.42 sec) H2_dist_0.9_NN.inp -1.153602373730753 OK ( 2.03 sec) H2_dist_0.9_LAZY.inp -1.153510619358626 OK ( 0.46 sec) H2_GP_pot_checkforces.inp - OK ( 2.89 sec) H2_GP_overlap_checkforces.inp - OK ( 2.39 sec) H2_GP_r12_checkforces.inp - OK ( 2.80 sec) H2_LAZY_checkforces.inp - OK ( 2.66 sec) H2_NN_r12_checkforces.inp - OK ( 4.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-pao-4 (105 of 261) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sccs-2 (115 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549434 OK ( 6.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sccs-2 (115 of 261) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dm-ls-scf-3 (116 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878431 OK ( 4.71 sec) CH3_GPW.inp -7.299545357465922 OK ( 7.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mp2-3 (114 of 261) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hole-funct (117 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.40 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 1.79 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.21 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.20 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 1.38 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.34 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.40 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 1.97 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.21 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.01 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 1.98 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.37 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.05 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.10 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 7.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nmr-1 (109 of 261) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/MC/regtest (118 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336587 OK ( 1.77 sec) almo-guess.inp -137.653042893416284 OK ( 3.77 sec) almo-scf.inp -137.652214083887714 OK ( 4.24 sec) almo-d.inp -85.963944793623384 OK ( 9.10 sec) almo-fullx.inp -137.653899517584392 OK ( 2.32 sec) almo-fullx-then-scf.inp -137.653043387705992 OK ( 3.16 sec) almo-then-wannier.inp -137.653091046048360 OK ( 2.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-almo-1 (111 of 261) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest-3-2 (119 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 11.56 sec) JAC_us.inp -0.123302841454E+03 OK ( 10.50 sec) JAC_gen.inp -0.125331681881E+03 OK ( 10.84 sec) arginine.inp 0.109450724370E+00 OK ( 0.26 sec) arginine0.inp 0.115267385339E+00 OK ( 0.20 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.22 sec) water_reord.inp 0.183700943310E-02 OK ( 0.68 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.35 sec) liquid.inp -0.857747949868E+02 OK ( 1.05 sec) wat125.inp -0.201482786158E+01 OK ( 0.35 sec) wat125_Tanneal.inp 125.767 OK ( 0.33 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.33 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.71 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.12 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.10 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.27 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.64 sec) acn-2.inp - OK ( 0.97 sec) H2OFe-5_75-2.inp - OK ( 0.33 sec) I3.inp 0.130398739829E+02 OK ( 0.16 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-5 (108 of 261) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-bs (120 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 0.25 sec) N3-2.inp -29.65932125330418 OK ( 1.18 sec) N3-3.inp -29.49104040646013 OK ( 1.25 sec) N3-4.inp -29.21393266863403 OK ( 1.29 sec) N3-5.inp -29.50636857437710 OK ( 2.11 sec) N3-6.inp -29.47155900753392 OK ( 1.38 sec) N3-7.inp -29.34245996486476 OK ( 1.60 sec) N3-8.inp -27.49588880558372 OK ( 0.98 sec) N3-9.inp -29.51855565626175 OK ( 0.95 sec) N3-10.inp -29.76885496572859 OK ( 0.73 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 0.43 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 0.50 sec) H-1.inp -0.48747822927140 OK ( 0.30 sec) H-2.inp -0.48747588716604 OK ( 0.21 sec) H2O-1.inp -15.42239209734336 OK ( 0.21 sec) H2O.inp -17.16150637178063 OK ( 0.98 sec) H2O-dist-1.inp -34.28553811387585 OK ( 0.42 sec) H2O-dist-2.inp -34.28553811387584 OK ( 0.40 sec) H2O-dist-3.inp -34.28553811387585 OK ( 0.40 sec) H2O-dist-4.inp -34.28553811387584 OK ( 0.41 sec) H2O-dist-8.inp -33.47012389900128 OK ( 0.20 sec) H2_trip.inp -0.71619563505473 OK ( 0.49 sec) C-sic-1.inp -5.25260234791280 OK ( 1.04 sec) C-sic-2.inp -5.28420620593518 OK ( 0.65 sec) C_ot.inp -5.33746454516253 OK ( 0.36 sec) C_fermi.inp -5.34109284627945 OK ( 0.31 sec) Al_fermi.inp -8.17296838750618 OK ( 1.15 sec) H2O-plan-2.inp - OK ( 1.28 sec) H2O-plan-3.inp - OK ( 3.83 sec) H2O-broy.inp -15.92280592861541 OK ( 0.43 sec) H2O-dist-17.inp -33.47012389900128 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ot-2 (110 of 261) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dft-filtermat (121 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668918552 OK ( 4.30 sec) Al2O3.inp -202.455703790501502 OK ( 2.60 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.63 sec) Co_complex.inp -134.129933981900649 OK ( 1.14 sec) N3_rp_md.inp -270.165560049583178 OK ( 7.63 sec) N3_dp_md.inp -270.165693708853496 OK ( 7.49 sec) N3_rp_dp_md.inp -270.165612978419233 OK ( 8.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest-3-4 (113 of 261) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nmr-4 (122 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931219 OK ( 2.66 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832472 OK ( 3.09 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 0.65 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 0.61 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.24 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605728422 OK ( 1.27 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 0.54 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835195 OK ( 2.82 sec) CH_GV09_1.0.inp -4.43307760727058 OK ( 4.45 sec) H2O_GV09_1.0.inp -13.36025091212359 OK ( 5.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hole-funct (117 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-7 (123 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.65 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 2.84 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.57 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.12 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.28 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345776 OK ( 2.53 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.41 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 2.95 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 3.24 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.39 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.23 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 1.42 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 0.99 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 0.72 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.26 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 0.91 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.67 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.03 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 0.94 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.11 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.85 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.80 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.23 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.20 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.50 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.30 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 2.72 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-1-4 (112 of 261) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-pol (124 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.37 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.35 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.29 sec) H2_curvy-1.inp -27.808687287777062 OK ( 1.10 sec) H2_curvy-2.inp -27.808687287777065 OK ( 2.80 sec) H2_curvy-3.inp -27.808687287777069 OK ( 1.16 sec) H2O-chebyshev-01.inp -32.574187281046811 OK ( 1.28 sec) H2O-ewindow-01.inp -17.178459065016835 OK ( 5.14 sec) H2O-dft-ecube.inp -51.496123150108950 OK ( 3.43 sec) H2O-dipole.inp 0.48621123 OK ( 2.34 sec) H2O-restart-write.inp -51.496123150108957 OK ( 2.31 sec) H2O-restart-read.inp -51.496123419141639 OK ( 1.08 sec) H2O-restart-read-curvy.inp -51.496124074418276 OK ( 1.55 sec) H2O-curvy-prop.inp -17.163926787927853 OK ( 2.51 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.32 sec) H2O-dftb-tc2-2.inp -65.156509348964889 OK ( 0.31 sec) ch4_DIIS-TRS4.inp -7.995026750654152 OK ( 0.54 sec) cho_DIIS-TRS4.inp -22.137028020221511 OK ( 0.92 sec) C_TRS4.inp -5.308065920224120 OK ( 2.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dm-ls-scf-3 (116 of 261) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-6 (125 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641282031 OK ( 3.80 sec) Si_bulk8-2.inp -31.297821641291677 OK ( 3.63 sec) Si_bulk8-3.inp -31.297821641258803 OK ( 3.64 sec) Si_bulk8-4.inp -31.297821641268797 OK ( 3.75 sec) Si_bulk8-5.inp -31.297821638291875 OK ( 3.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dft-filtermat (121 of 261) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ps-implicit-1-2 (126 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833342796 OK ( 4.42 sec) cu2cl6_m3_std.inp -169.43148292148766 OK ( 4.29 sec) cu2cl6_m1_clp6cud9.inp -183.98920658846012 OK ( 4.70 sec) cu2cl6_m3_clp6cud9.inp -183.76051966167594 OK ( 4.44 sec) o2.inp -31.67129696554257 OK ( 5.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-bs (120 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest-2-1 (127 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396072 OK ( 1.89 sec) si8_broy_kry.inp -31.06534449819238 OK ( 2.60 sec) si8_broy_kry_r.inp -31.06537126804459 OK ( 5.89 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 2.48 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 2.77 sec) si8_broy_lsd.inp -31.14863007675819 OK ( 2.73 sec) md-01.inp -0.116386167897E+01 OK ( 4.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-7 (123 of 261) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dft-vdw-corr-2 (128 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.30 sec) MC_QS_restart.inp -51.34909000 OK ( 1.46 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.44 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.12 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.04 sec) canonical.inp 0.55333815 OK ( 0.17 sec) canonical_bias.inp 0.38566238 OK ( 0.48 sec) virial.inp -.723498E+03 OK ( 0.84 sec) hmc.inp -2.49775342 OK ( 10.97 sec) MC_QS_cluster.inp -123.50714373337351 OK ( 18.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/MC/regtest (118 of 261) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sparsity (129 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743431 OK ( 2.31 sec) H2O-3.inp -23.374149178307547 OK ( 7.79 sec) N3-rp_colvar.inp -270.215634431174180 OK ( 7.57 sec) Periclase.inp -44.998481897029706 OK ( 2.89 sec) Periclase_2.inp -42.823082275072693 OK ( 6.10 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 3.33 sec) LM-KSDO.inp -5270.28169316254389 OK ( 3.85 sec) LM-KSDO-D.inp -5270.37710158087975 OK ( 5.56 sec) SiO2.inp -2190.75485593955045 OK ( 7.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest-3-2 (119 of 261) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-admm-2 (130 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 4.58 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672462 OK ( 5.21 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209010 OK ( 5.91 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230254 OK ( 1.01 sec) Ar_neumann.inp -21.07453252008565 OK ( 9.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ps-implicit-1-2 (126 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-double-hybrid-2 (131 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.62 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.27 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.08 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 5.45 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.65 sec) c2h2_list-1.inp 0.287924E+03 OK ( 2.61 sec) no_list-1.inp 0.111932E+04 OK ( 4.55 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.09 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 5.07 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.26 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.08 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.11 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 5.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nmr-4 (122 of 261) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest (132 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508796 OK ( 4.05 sec) H2O_DSD-BLYP.inp -76.311305833143152 OK ( 3.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-double-hybrid-2 (131 of 261) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dm-ls-scf-1 (133 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 0.91 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 0.66 sec) JAC_distr.inp -0.123353543684E+03 OK ( 11.19 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.28 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.13 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.81 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.49 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 2.92 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.63 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.15 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.09 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.66 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.73 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.67 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 0.64 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 0.64 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 ( 0.67 sec) cubane_15.inp 0.1143720633 OK ( 0.32 sec) cubane_0.inp 0.1143720633 OK ( 0.31 sec) cf_genpot_debug.inp - OK ( 0.24 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.08 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 0.56 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.51 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.06 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.32 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.36 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.32 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.29 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-6 (125 of 261) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-admm-dm (134 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.09 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 9.17 sec) deca_cg.inp -0.710872118265617 OK ( 0.32 sec) deca_sc.inp -0.252779471272457 OK ( 0.51 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.04 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.07 sec) nacl_cg.inp -160.303854183954741 OK ( 1.73 sec) nacl_sc.inp -160.303854183864075 OK ( 2.65 sec) quartz_cg.inp 0.110910625643E+02 OK ( 12.53 sec) quartz_sc.inp 0.110910625668E+02 OK ( 12.56 sec) flibe.inp -0.117512040363E+01 OK ( 0.14 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.03 sec) fli_small3.inp -0.204261021617205 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-pol (124 of 261) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-md-extrap (135 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587664 OK ( 0.95 sec) Ar-ref-2.inp -42.09263109461517 OK ( 1.07 sec) Ar-ref-3.inp -42.11488990470019 OK ( 5.15 sec) Ar-ref-4.inp -42.28547136845753 OK ( 6.60 sec) Ar-ref-5.inp -42.11488990470015 OK ( 3.15 sec) Ar-ref-6.inp -42.28547136845751 OK ( 3.31 sec) Ar-ref-7.inp -42.28547136845753 OK ( 3.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sparsity (129 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-double-hybrid-3 (136 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273369 OK ( 0.06 sec) c2h4.inp -311.78373390456727 OK ( 0.06 sec) ch2o.inp -475.58698781898659 OK ( 0.12 sec) ch4.inp -180.05471494670979 OK ( 0.07 sec) ch4-restart.inp -180.05471494670985 OK ( 0.04 sec) h2o.inp -348.56201315272006 OK ( 0.26 sec) h2o_lsd.inp -348.56201315083564 OK ( 0.41 sec) h2op.inp -325.35457974557715 OK ( 0.10 sec) hcn.inp -346.49686119222838 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.23 sec) nh4.inp -256.98965446201578 OK ( 0.12 sec) st.inp -2068.33296097918947 OK ( 0.62 sec) ch4-ot.inp -180.05385433112986 OK ( 0.32 sec) h2o_lsd-ot.inp -348.56201309940167 OK ( 6.47 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.36 sec) NO2-ROKS.inp -746.41195758854042 OK ( 0.32 sec) hf_z.inp -499.28113628477752 OK ( 0.30 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.94 sec) H2O-PDDG.inp -327.87747718063753 OK ( 0.06 sec) b2h6_pm6.inp -191.26932146375478 OK ( 0.23 sec) ch2o_pm6.inp -440.23051289700771 OK ( 0.24 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.21 sec) md.inp -233.396761017515246 OK ( 1.95 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 0.51 sec) hcl.inp -279.22122951626670 OK ( 3.27 sec) hcl_ot.inp -279.22471953346400 OK ( 11.03 sec) hcl_z.inp -279.21403016786411 OK ( 3.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest-2-1 (127 of 261) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ps-implicit-2-3 (137 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289279 OK ( 4.58 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372850 OK ( 4.83 sec) CH3-BP-CAUCHY.inp -7.36936246289280 OK ( 3.98 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372851 OK ( 4.63 sec) CH4-BP-MO_DIAG.inp -8.07859057522392 OK ( 2.79 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522392 OK ( 3.13 sec) CH4-BP-NONE.inp -8.07630758920087 OK ( 3.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-admm-2 (130 of 261) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-2-2 (138 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320622 OK ( 3.68 sec) CH3_B2PLYP_allelec.inp -39.834792818663495 OK ( 8.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-double-hybrid-3 (136 of 261) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-epr-1 (139 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.11 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.23 sec) dftd3_t6.inp -84.2986351038 OK ( 2.33 sec) dftd3_t7.inp -84.2986244998 OK ( 2.44 sec) dftd3_t8.inp -0.00115782786021 OK ( 3.76 sec) dftd3_t9.inp -0.00115772641844 OK ( 1.57 sec) dftd3_t10.inp -0.00117296325816 OK ( 1.47 sec) dftd3_t11.inp -84.2986400085 OK ( 2.55 sec) dftd3_t12.inp -0.00117296325816 OK ( 1.39 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.40 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.47 sec) argon-vdW-DF1.inp -85.01056741077613 OK ( 0.90 sec) argon-vdW-DF2.inp -85.17259771466480 OK ( 0.85 sec) argon-vdW-DF-cx.inp -84.51209337687462 OK ( 0.89 sec) argon-vdW-DF1-C09.inp -84.47124087399084 OK ( 0.96 sec) argon-vdW-DF-optB88.inp -84.80655410403897 OK ( 1.60 sec) argon-vdW-DF-optPBE.inp -84.80939078848496 OK ( 1.47 sec) argon-vdW-DF2-b86r.inp -84.59933848151861 OK ( 0.86 sec) argon-vdW-DF-cx0p.inp -42.28866253952497 OK ( 11.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dft-vdw-corr-2 (128 of 261) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-4 (140 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041142 OK ( 0.75 sec) H2-big-2.inp -27.808422055528254 OK ( 0.73 sec) H2-big-3.inp -27.808586398678845 OK ( 0.70 sec) H2-big-4.inp -27.808505168773866 OK ( 0.81 sec) H2-big-5.inp -18.233645147453650 OK ( 0.39 sec) H2-big-6.inp -18.233645147453650 OK ( 0.32 sec) H2-big-7.inp -27.808422055041149 OK ( 1.36 sec) H2-big-8.inp -27.808422055041152 OK ( 1.45 sec) H2-big-9.inp -27.808395635731479 OK ( 0.80 sec) H2-big-10.inp -27.861568707347459 OK ( 3.22 sec) H2-big-11.inp -27.861589872996017 OK ( 6.02 sec) H2-big-12.inp -27.808422055041159 OK ( 0.90 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 1.29 sec) H2-big-nimages.inp -27.808422055041152 OK ( 0.91 sec) H2O-32-dftb-ls-2.inp -32.574187281046811 OK ( 0.32 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.14 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dm-ls-scf-1 (133 of 261) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-3 (141 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524882 OK ( 5.49 sec) CH3-BP-NONE_DM.inp -7.36784986949241 OK ( 4.35 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 5.17 sec) CH4-BP-NONE_DM.inp -8.07630758920106 OK ( 2.94 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364429 OK ( 3.17 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824591 OK ( 2.84 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 3.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-admm-dm (134 of 261) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hybrid-3 (142 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288448 OK ( 0.90 sec) extrap-2.inp -34.29743973262726 OK ( 1.06 sec) extrap-3.inp -34.29743973259221 OK ( 0.96 sec) extrap-4.inp -23.96814208874562 OK ( 1.08 sec) extrap-5.inp -34.29743973259222 OK ( 1.07 sec) extrap-6.inp -34.29743996643140 OK ( 0.99 sec) extrap-7.inp -24.76644638274707 OK ( 1.25 sec) extrap-8.inp -34.29743818524955 OK ( 0.95 sec) extrap-9.inp -34.29743969070996 OK ( 1.27 sec) extrap-10.inp -34.29743973259223 OK ( 1.00 sec) extrap-1-far.inp -34.03789137521024 OK ( 0.92 sec) extrap-2-far.inp -34.03789135561565 OK ( 0.85 sec) extrap-3-far.inp -34.03789135566731 OK ( 0.84 sec) extrap-4-far.inp -34.03789135567887 OK ( 0.91 sec) extrap-5-far.inp -34.03789135566733 OK ( 0.83 sec) extrap-6-far.inp -34.03789123925031 OK ( 0.84 sec) extrap-7-far.inp -34.03789133026791 OK ( 1.02 sec) extrap-8-far.inp -34.03789135566647 OK ( 0.91 sec) extrap-9-far.inp -34.03789156693588 OK ( 1.08 sec) extrap-10-far.inp -34.03789135566731 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-md-extrap (135 of 261) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-excl-R (143 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134795 OK ( 16.74 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041277 OK ( 8.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ps-implicit-2-3 (137 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-3 (144 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest H2O-MNDO.inp -351.41062851273369 OK ( 0.05 sec) c2h4.inp -311.78373390456727 OK ( 0.06 sec) ch2o.inp -475.58698781898789 OK ( 0.15 sec) ch4.inp -180.05471494670979 OK ( 0.06 sec) ch4-restart.inp -180.05471494670985 OK ( 0.02 sec) h2o.inp -348.56201315272023 OK ( 0.31 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.30 sec) h2op.inp -325.35457974557715 OK ( 0.11 sec) hcn.inp -346.49686119222838 OK ( 0.07 sec) hf.inp -499.98506659307861 OK ( 0.22 sec) nh4.inp -256.98965446201578 OK ( 0.12 sec) st.inp -2068.33296101353517 OK ( 0.61 sec) ch4-ot.inp -180.05385433112986 OK ( 0.30 sec) h2o_lsd-ot.inp -348.56201309940218 OK ( 5.82 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509602 OK ( 0.39 sec) NO2-ROKS.inp -746.41195754911598 OK ( 0.42 sec) c2h4_rm1.inp -306.76506723638988 OK ( 0.06 sec) h2op_2.inp -329.25843414789773 OK ( 1.04 sec) h2po4.inp -2630.34613336619714 OK ( 3.62 sec) geom.inp -5484.98115383713866 OK ( 4.93 sec) b2h6_pm6.inp -191.26932146375603 OK ( 0.32 sec) ch2o_pm6.inp -440.23051289700692 OK ( 0.25 sec) hcn_pm6.inp -314.52868313880833 OK ( 0.28 sec) H2O-MNDOD.inp -351.41062850631823 OK ( 0.39 sec) hcl.inp -277.98253318495534 OK ( 0.09 sec) brcl.inp -421.70439235613475 OK ( 0.12 sec) sih_x.inp -96.26092844300443 OK ( 0.12 sec) sih_y.inp -96.26092844300446 OK ( 0.07 sec) tio.inp -349.24954119989422 OK ( 0.09 sec) tio_noheader.inp -349.24954119989422 OK ( 0.10 sec) H2O-MNDO-si.inp -351.41062850810090 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273369 OK ( 0.07 sec) h2o_gks.inp -312.50238362395936 OK ( 0.06 sec) h2o_gks_p.inp -312.50255232278545 OK ( 1.32 sec) h2o_gks_e.inp -312.28506268669366 OK ( 1.33 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.44 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.41 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.38 sec) dimer_atprop.inp -697.08211512092601 OK ( 1.27 sec) h2o_vib.inp 1922.908914 OK ( 2.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest (132 of 261) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-excl-G (145 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 2.94 sec) H2O-meta.inp -17.16168353864566 OK ( 2.93 sec) H2O-meta_res0.inp -17.16173774136354 OK ( 1.13 sec) H2O-meta_res1.inp -17.16200759021189 OK ( 0.74 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 1.78 sec) H2O-meta_res3.inp -17.16211383661780 OK ( 1.68 sec) H2O-tpss.inp -34.47564039699694 OK ( 1.04 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 0.87 sec) farming.inp - OK ( 2.40 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 2.66 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 1.38 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-2-2 (138 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/ATOM/regtest-2 (146 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 6.99 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 8.29 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 7.79 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 5.83 sec) H2Om.inp -75.90112324269238 OK ( 3.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-epr-1 (139 of 261) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-lrigpw (147 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.00 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.66 sec) nh3-meta-ref.inp - OK ( 0.43 sec) nh3-meta-ref2.inp - OK ( 0.15 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.54 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.59 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.69 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.64 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.65 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.76 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.67 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.09 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.26 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.26 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.27 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.26 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.07 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.27 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.21 sec) loop.inp -0.110975214201E+01 OK ( 0.29 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.15 sec) cyhex.inp 0.334467445119E-01 OK ( 0.14 sec) cycbut.inp 0.146699955633E+00 OK ( 0.17 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.08 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 ( 0.09 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.10 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.09 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 ( 0.24 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.40 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.23 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.15 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.23 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.53 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.49 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.17 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.12 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.50 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.69 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.66 sec) nh3-meta-walks_2r.inp 0.146633526478E-01 OK ( 0.51 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.14 sec) lewis.inp -25.423499443424976 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-4 (140 of 261) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-lrigpw-2 (148 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223292 OK ( 3.43 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401857 OK ( 1.94 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312671 OK ( 1.84 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702179 OK ( 4.58 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245487164 OK ( 1.76 sec) Li-hybrid-MCY3.inp -7.46323602712953 OK ( 6.28 sec) Ne-hybrid-MCY3.inp -128.86159937470902 OK ( 2.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hybrid-3 (142 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-admm-3 (149 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/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 ( 0.13 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 ( 0.24 sec) al2o3.inp -0.281494799779E+03 OK ( 0.49 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.27 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.35 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.31 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.38 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.41 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.27 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.25 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.24 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.42 sec) NaCl.inp -0.754271873807E+02 OK ( 0.34 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.24 sec) water_2_TS.inp -0.0007023080 OK ( 1.71 sec) water_2_TS_CG.inp -0.0034700359 OK ( 4.05 sec) argon.inp -0.0001787063 OK ( 2.18 sec) 2d_pot.inp -0.3565450054 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.32 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.30 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.35 sec) agpt.inp -0.292077327941E+01 OK ( 0.70 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.14 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.03 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.03 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-3 (141 of 261) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-3 (150 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135153 OK ( 0.42 sec) C4H10-qmmm-gauss-1.inp -27.99615935895864 OK ( 0.28 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.43 sec) C4H10-qmmm-gauss-3.inp -16.28646466218870 OK ( 0.81 sec) C4H10-qmmm-gauss-4.inp -14.20640099629949 OK ( 0.90 sec) C4H10-qmmm-gauss-5.inp -14.20640099629950 OK ( 0.78 sec) C4H10-qmmm-gauss-6.inp -14.20640099629962 OK ( 0.82 sec) C4H10-qmmm-gauss-7.inp -14.93841856898771 OK ( 0.82 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.43 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.49 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.17 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.03 sec) sio2-qmmm-gauss-1.inp -487.25602647620707 OK ( 1.07 sec) sio2-qmmm-gauss-2.inp -487.31898447629749 OK ( 1.07 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 0.59 sec) constr.inp -28.2314151412 OK ( 2.03 sec) C4H10-qmmm-gauss-12.inp -14.20640099629963 OK ( 0.90 sec) constr_hb_mm.inp -30.72831524242599 OK ( 1.42 sec) constr_hb_qm.inp -30.55019251857211 OK ( 1.47 sec) water_3_dist.inp -0.171314409831E+02 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-3 (144 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gw-cubic (151 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/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 ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.13 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.12 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.13 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 ( 0.14 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328879 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.12 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.14 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.15 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 ( 0.12 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 ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-excl-R (143 of 261) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-double-hybrid-1 (152 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.12 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.11 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.13 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.14 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 ( 0.13 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.11 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 ( 0.11 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 ( 0.15 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.13 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 ( 0.14 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.14 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 ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-excl-G (145 of 261) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mp2-4 (153 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.24 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.03 sec) He_4.inp -1.344280962964 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.08 sec) F_2.inp -24.171954774816 OK ( 0.07 sec) F_3.inp -24.171954774816 OK ( 0.08 sec) F_4.inp -23.517790822115 OK ( 0.07 sec) F_5.inp -23.437623684262 OK ( 0.06 sec) U.inp -25598.253318868905 OK ( 5.65 sec) Ru.inp -15.9518066199 OK ( 1.77 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 4.26 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.06 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.05 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 ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046118 OK ( 0.25 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 3762956.0618339321 OK ( 0.14 sec) slater_7.inp -2.8616551247 OK ( 0.87 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615443522 OK ( 0.26 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766750985 OK ( 3.02 sec) C.inp -37.799871796427 OK ( 0.23 sec) C_ADMM.inp -37.758721798836 OK ( 0.23 sec) C_tpss.inp -37.801438870459 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/ATOM/regtest-2 (146 of 261) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sym-3 (154 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346234912155 OK ( 5.17 sec) H2O_B2PLYP.inp -76.294872753305611 OK ( 4.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-double-hybrid-1 (152 of 261) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-6-4 (155 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615057 OK ( 1.12 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 1.53 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 1.55 sec) HeH-mixed-cdft-1.inp 509.054275707893 OK ( 0.30 sec) HeH-mixed-cdft-2.inp 509.054275707893 OK ( 0.39 sec) HeH-mixed-cdft-3.inp 544.950180204058 OK ( 0.39 sec) HeH-mixed-cdft-11.inp 616.641603573402 OK ( 0.32 sec) HeH-mixed-cdft-4.inp -2.432588089626467 OK ( 0.48 sec) HeH-mixed-cdft-5.inp -2.432588089626467 OK ( 0.45 sec) HeH-mixed-cdft-6.inp -2.438344396867027 OK ( 1.52 sec) HeH-mixed-cdft-7.inp -2.438344396867012 OK ( 1.61 sec) HeH-mixed-cdft-12.inp -2.84548287253429 OK ( 0.35 sec) HeH-mixed-cdft-8.inp 509.054275707894 OK ( 0.52 sec) HeH-mixed-cdft-9.inp -2.432588089626469 OK ( 0.64 sec) HeH-mixed-cdft-10.inp -2.438344396867007 OK ( 2.42 sec) HeH-mixed-cdft-13.inp -2.84548287253429 OK ( 0.53 sec) HeH-mixed-cdft-14.inp -2.432588089626468 OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-3 (150 of 261) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/LIBTEST (156 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198120 OK ( 2.95 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522392 OK ( 2.65 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 2.94 sec) CH4-BP-CAUCHY.inp -8.07859057522392 OK ( 2.74 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 3.38 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 3.56 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003347953 OK ( 3.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-admm-3 (149 of 261) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-5-vib (157 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731290676 OK ( 4.84 sec) H2_tz2p_lri_diag.inp -1.05776908391802 OK ( 1.61 sec) H2_tz2p_lri_ot.inp -1.10263848158094 OK ( 1.51 sec) O2_opt_lribas.inp 0.0001055025 OK ( 1.85 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 1.90 sec) O2_debug_ints.inp - OK ( 1.51 sec) H2O_lri_stress.inp -17.14960221353885 OK ( 1.35 sec) H2O_lri_inv_autoselect.inp -17.14529622380530 OK ( 0.62 sec) H2O_lri_shg.inp -10.25090613732854 OK ( 0.94 sec) H2O_lri_molopt.inp -17.16068965212342 OK ( 6.63 sec) H2O_lri_ppl.inp 0.00096169 OK ( 5.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-lrigpw (147 of 261) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hfx-stress (158 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463679 OK ( 5.58 sec) H2O_ADMM_MP2.inp -17.098151921453209 OK ( 8.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mp2-4 (153 of 261) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-admm-1 (159 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664197 OK ( 0.75 sec) c8_broy.inp -43.77621008751652 OK ( 0.86 sec) c8_broy_gop.inp -44.22132785405785 OK ( 1.66 sec) c8_broy_gapw.inp -41.31719460954830 OK ( 1.42 sec) c8_broy_gapw_gop.inp -41.82739236902286 OK ( 2.82 sec) Ne_nlcc_md.inp -70.15254024270206 OK ( 3.35 sec) c8_broy_elpa.inp -43.77621008751402 OK ( 0.89 sec) Ne_GAPW_nlcc_md.inp -70.17028025545555 OK ( 2.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-6-4 (155 of 261) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sym-4 (160 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599539234440 OK ( 6.32 sec) 2H2O_dpa_2.inp -34.38594677206159 OK ( 6.08 sec) 2H2O_dpa_3.inp -34.38555834065793 OK ( 6.34 sec) 2H2O_dpa_4.inp -34.32111655330330 OK ( 5.42 sec) 2H2O_dpa_5.inp -34.38555827001061 OK ( 8.87 sec) 2H2O_dpa_6.inp -34.32111663040737 OK ( 7.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-lrigpw-2 (148 of 261) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sym-2 (161 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.11 sec) wat_freq_norot.inp 1736.710173 OK ( 0.11 sec) wat_freq_freeze.inp -37.593284 OK ( 0.09 sec) wat_mode_sel.inp - OK ( 0.08 sec) wat_mode_sel_range.inp - OK ( 0.09 sec) wat_md_vib_init.inp 165.644 OK ( 0.07 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.43 sec) N3dye_geoopt.inp 0.5616272352 OK ( 10.29 sec) N3dye_vib_bfgs.inp 1503.831736 OK ( 1.92 sec) N3dye_vib_bfgs2.inp 1721.151822 OK ( 0.76 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 0.84 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.79 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.25 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.71 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-5-vib (157 of 261) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gapw-3 (162 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.06 sec) c_27_CdSb.inp - OK ( 0.05 sec) c_27_Cementite.inp - OK ( 0.07 sec) c_27_CNCl.inp - OK ( 0.05 sec) c_27_Co2Si.inp - OK ( 0.07 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.06 sec) c_27_CuSbS2.inp - OK ( 0.08 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.05 sec) c_27_FeB.inp - OK ( 0.06 sec) c_27_FeS2.inp - OK ( 0.05 sec) c_27_Ga3Pt5.inp - OK ( 0.04 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.08 sec) c_27_MgB2C2.inp - OK ( 0.12 sec) c_27_MgB4.inp - OK ( 0.08 sec) c_27_MnP.inp - OK ( 0.04 sec) c_27_MoPt2.inp - OK ( 0.04 sec) c_27_PbCl2.inp - OK ( 0.05 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.06 sec) c_27_Sb2O3.inp - OK ( 0.08 sec) c_27_Sb2S3.inp - OK ( 0.07 sec) c_27_sGa.inp - OK ( 0.05 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.05 sec) c_27_TiO2.inp - OK ( 0.08 sec) c_27_TiS2.inp - OK ( 0.05 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.02 sec) c_28_CO.inp - OK ( 0.05 sec) c_28_corundum.inp - OK ( 0.09 sec) c_28_CoU.inp - OK ( 0.07 sec) c_28_CuPt.inp - OK ( 0.04 sec) c_28_Ga4Ni.inp - OK ( 0.06 sec) c_28_NH3.inp - OK ( 0.05 sec) c_28_NiSSb.inp - OK ( 0.06 sec) c_29_Al12W.inp - OK ( 0.07 sec) c_29_aN2.inp - OK ( 0.02 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.16 sec) c_29_SC16.inp - OK ( 0.05 sec) c_29_skutterudite.inp - OK ( 0.07 sec) c_2_aPu.inp - OK ( 0.05 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.02 sec) c_31_aMn.inp - OK ( 0.09 sec) c_31_AsCu3S4.inp - OK ( 0.06 sec) c_31_C3Pu2.inp - OK ( 0.07 sec) c_31_cl16.inp - OK ( 0.04 sec) c_31_Cu5Zn8.inp - OK ( 0.08 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.08 sec) c_31_MgSnCu4.inp - OK ( 0.07 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.06 sec) c_31_zincblende.inp - OK ( 0.04 sec) c_32_Ag2O.inp - OK ( 0.06 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sym-3 (154 of 261) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sym-5 (163 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 8.63 sec) ch3.inp 2.83902802E+01 OK ( 4.86 sec) ch4-admm.inp -7.10694450E+00 OK ( 6.19 sec) h2o.inp 1.26297506E+01 OK ( 3.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hfx-stress (158 of 261) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ri-laplace-mp2 (164 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/LIBTEST test_01.inp - OK ( 5.80 sec) test_02.inp - OK ( 0.94 sec) test_pw.inp - OK ( 0.18 sec) test_pw_02.inp - OK ( 0.04 sec) test_pw_03.inp - OK ( 0.02 sec) test_pw_04.inp - OK ( 6.09 sec) test_pw_05.inp - OK ( 0.02 sec) test_cp_fm_gemm_01.inp - OK ( 0.10 sec) test_cp_fm_gemm_02.inp - OK ( 0.10 sec) eig.inp - OK ( 0.03 sec) dbcsr_mm_blas.inp - OK ( 0.04 sec) dbcsr_multistack.inp - OK ( 0.16 sec) dbcsr_types.inp - OK ( 0.13 sec) dbcsr_blocks_01.inp 20978908949.261909 OK ( 0.24 sec) dbcsr_blocks_02.inp 21229174127.238155 OK ( 0.19 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.18 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.19 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.18 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.11 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.11 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.11 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.12 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.10 sec) dbcsr_io_1.inp - OK ( 0.06 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.76 sec) test_eri_mme_accuracy.inp - OK ( 0.78 sec) test_eri_mme_accuracy_longrange.inp - OK ( 0.91 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.71 sec) test_eri_mme_performance.inp - OK ( 2.18 sec) test_minimax.inp - OK ( 0.50 sec) test_shg_integrals_01.inp - OK ( 1.59 sec) test_shg_integrals_02.inp - OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/LIBTEST (156 of 261) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-pexsi (165 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289280 OK ( 4.60 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289280 OK ( 4.36 sec) CH3-BP-NONE.inp -7.36784986949241 OK ( 4.10 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 4.48 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636704031 OK ( 4.10 sec) CH3-BP-NO_CORR_GAPW.inp -38.83876742761563 OK ( 5.77 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 4.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-admm-1 (159 of 261) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sym-1 (166 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 3.85 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 3.84 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 4.83 sec) G0W0_H2O_PBE0.inp 16.66 OK ( 4.39 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 7.84 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005370352 OK ( 5.38 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644230174 OK ( 4.91 sec) G0W0_H2O_PBE_periodic.inp 16.42 OK ( 9.74 sec) G0W0_OH_PBE.inp 11.65 OK ( 5.83 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 1.90 sec) G0W0_OH_PBE_svd.inp 11.65 OK ( 5.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gw-cubic (151 of 261) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-rpa-cubic-scaling (167 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gapw-3 CO.inp -113.27555193628874 OK ( 2.07 sec) CO_xastpxhh.inp -103.60211898341187 OK ( 5.68 sec) CO_xastpval.inp -113.27555193676112 OK ( 0.49 sec) CO_xastpxhh_loclist.inp -89.94440214385857 OK ( 1.09 sec) CO_xes_core1homo0.inp -112.77416154443723 OK ( 2.85 sec) CO_xes_core0.5.inp -103.51266887220294 OK ( 5.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gapw-3 (162 of 261) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-4-3 (168 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483363 OK ( 4.27 sec) RI_laplace_MP2_CH3.inp -7.261764758834909 OK ( 5.18 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493402 OK ( 5.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ri-laplace-mp2 (164 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-1-2 (169 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.04 sec) c_17_rutile.inp - OK ( 0.05 sec) c_17_sCrFe.inp - OK ( 0.17 sec) c_17_SeTl.inp - OK ( 0.05 sec) c_17_Si2U3.inp - OK ( 0.04 sec) c_17_SiU3.inp - OK ( 0.05 sec) c_17_TCC.inp - OK ( 0.04 sec) c_17_ThH2.inp - OK ( 0.03 sec) c_17_V4Zn5.inp - OK ( 0.06 sec) c_17_zircon.inp - OK ( 0.07 sec) c_1_AsKSe2.inp - OK ( 0.06 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 ( 0.05 sec) c_22_Al5C3N.inp - OK ( 0.08 sec) c_22_bgraphite.inp - OK ( 0.03 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.05 sec) c_22_moissanite6.inp - OK ( 0.04 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.06 sec) c_23_Fe2P.inp - OK ( 0.05 sec) c_23_KAgCN2.inp - OK ( 0.09 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.06 sec) c_24_AlCCr2.inp - OK ( 0.06 sec) c_24_AlN3Ti4.inp - OK ( 0.08 sec) c_24_AsTi.inp - OK ( 0.04 sec) c_24_BNk.inp - OK ( 0.03 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.03 sec) c_24_CMo.inp - OK ( 0.06 sec) c_24_CoSn.inp - OK ( 0.03 sec) c_24_Ctb.inp - OK ( 0.04 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.04 sec) c_24_graphite.inp - OK ( 0.04 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.04 sec) c_24_lavesC14.inp - OK ( 0.04 sec) c_24_lavesC36.inp - OK ( 0.07 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 ( 0.04 sec) c_24_NiAs.inp - OK ( 0.04 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.04 sec) c_24_W2B5.inp - OK ( 0.07 sec) c_25_AgAuSe.inp - OK ( 0.06 sec) c_25_AlPS4.inp - OK ( 0.06 sec) c_25_BaS3.inp - OK ( 0.05 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.04 sec) c_27_aS.inp - OK ( 0.06 sec) c_27_aU.inp - OK ( 0.02 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.15 sec) c_27_CaCl2.inp - OK ( 0.03 sec) c_27_CaTiO3.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sym-2 (161 of 261) done in 30.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.16 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.07 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.17 sec) c_32_Ca33Ge.inp - OK ( 0.11 sec) c_32_Ca7Ge.inp - OK ( 0.22 sec) c_32_causterite.inp - OK ( 0.09 sec) c_32_cferrite.inp - OK ( 0.48 sec) c_32_Cr23C6.inp - OK ( 0.32 sec) c_32_Cr3Si.inp - OK ( 0.05 sec) c_32_CsCl.inp - OK ( 0.06 sec) c_32_Cu2Mg.inp - OK ( 0.15 sec) c_32_Cu3Au.inp - OK ( 0.05 sec) c_32_diamond.inp - OK ( 0.07 sec) c_32_F3W3C.inp - OK ( 0.27 sec) c_32_fcc.inp - OK ( 0.10 sec) c_32_ferrite.inp - OK ( 0.11 sec) c_32_fluorite.inp - OK ( 0.14 sec) c_32_Ga4Ni3.inp - OK ( 0.13 sec) c_32_hausterite.inp - OK ( 0.11 sec) c_32_Heusler.inp - OK ( 0.32 sec) c_32_hferrite16.inp - OK ( 0.10 sec) c_32_hferrite54.inp - OK ( 0.18 sec) c_32_La2O3.inp - OK ( 0.10 sec) c_32_NaCl.inp - OK ( 0.25 sec) c_32_NbO.inp - OK ( 0.05 sec) c_32_NiTi2.inp - OK ( 0.21 sec) c_32_Pt3O4.inp - OK ( 0.08 sec) c_32_Sb2Tl7.inp - OK ( 0.11 sec) c_32_Si34.inp - OK ( 0.16 sec) c_32_Si46.inp - OK ( 0.10 sec) c_32_spinel.inp - OK ( 0.15 sec) c_32_UB12.inp - OK ( 0.16 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.05 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.06 sec) c_5_aSe.inp - OK ( 0.07 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.07 sec) c_5_Au5Mn2.inp - OK ( 0.03 sec) c_5_AuTe2.inp - OK ( 0.05 sec) c_5_B2Pd5.inp - OK ( 0.04 sec) c_5_bSe.inp - OK ( 0.04 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.05 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.08 sec) c_5_GeS2.inp - OK ( 0.04 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.04 sec) c_5_NiTi.inp - OK ( 0.03 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.18 sec) c_5_PdSn2.inp - OK ( 0.04 sec) c_5_Pu.inp - OK ( 0.03 sec) c_5_ZrO2.inp - OK ( 0.05 sec) c_7_AgZn.inp - OK ( 0.03 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.04 sec) c_7_FeTiO3.inp - OK ( 0.06 sec) c_7_PdAl.inp - OK ( 0.08 sec) c_8_AlF3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sym-4 (160 of 261) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-1-3 (170 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-rtp-2 (171 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.05 sec) c_8_Fe2P.inp - OK ( 0.05 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.04 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 ( 0.07 sec) G_C1.inp - OK ( 0.03 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.02 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.03 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.02 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 ( 0.03 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.01 sec) G_D3d.inp - OK ( 0.01 sec) G_D3h.inp - OK ( 0.02 sec) G_D3.inp - OK ( 0.01 sec) G_D4d.inp - OK ( 0.03 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.01 sec) G_D5h.inp - OK ( 0.01 sec) G_D5.inp - OK ( 0.01 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 ( 0.04 sec) G_Kh.inp - OK ( 0.02 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.01 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.02 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-2020-03-31_19-42-57/tests/QS/regtest-sym-5 (163 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-6-3 (172 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615058 OK ( 1.01 sec) HeH-cdft-newton-fd1.inp -2.432124886737962 OK ( 4.07 sec) HeH-cdft-md-newton-1-1.inp -2.438122049322520 OK ( 2.30 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661486183 OK ( 2.68 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661488801 OK ( 2.47 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301728 OK ( 3.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-4-3 (168 of 261) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-15 (173 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.04 sec) c_10_Al3Ni2.inp - OK ( 0.03 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.05 sec) c_10_bB.inp - OK ( 0.38 sec) c_10_Bi2Te3.inp - OK ( 0.03 sec) c_10_bO2.inp - OK ( 0.02 sec) c_10_CaC6.inp - OK ( 0.04 sec) c_10_caswellsiverite.inp - OK ( 0.06 sec) c_10_Fe7W6.inp - OK ( 0.05 sec) c_10_H3Ho.inp - OK ( 0.07 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.06 sec) c_10_Mo2B5.inp - OK ( 0.04 sec) c_10_omega.inp - OK ( 0.03 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.04 sec) c_12_BPO4.inp - OK ( 0.06 sec) c_13_MoNi4.inp - OK ( 0.05 sec) c_13_PdS.inp - OK ( 0.04 sec) c_13_Te4Ti5.inp - OK ( 0.04 sec) c_14_cristaobalite.inp - OK ( 0.05 sec) c_14_keatite.inp - OK ( 0.09 sec) c_14_ST12.inp - OK ( 0.03 sec) c_15_BaS3.inp - OK ( 0.03 sec) c_15_chalcopyrite.inp - OK ( 0.06 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.08 sec) c_17_Al2Cu.inp - OK ( 0.04 sec) c_17_Al3Ti.inp - OK ( 0.05 sec) c_17_Al3Zr.inp - OK ( 0.04 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.04 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.08 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.18 sec) c_17_bBeO.inp - OK ( 0.05 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.02 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.06 sec) c_17_Cu2Sb.inp - OK ( 0.04 sec) c_17_CuTi3.inp - OK ( 0.05 sec) c_17_Ga2Hf.inp - OK ( 0.05 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.04 sec) c_17_In2S3.inp - OK ( 0.07 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.06 sec) c_17_Mn12Th.inp - OK ( 0.07 sec) c_17_Mn3O4.inp - OK ( 0.05 sec) c_17_MoB.inp - OK ( 0.05 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.02 sec) c_17_NbNi8.inp - OK ( 0.05 sec) c_17_NbP.inp - OK ( 0.04 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sym-1 (166 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hybrid-2 (174 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148538425 OK ( 2.02 sec) si8_lsd_broy_wc_list.inp 992.1692766802 OK ( 2.26 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503254 OK ( 2.17 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 2.00 sec) c8_kerker.inp -44.11857062837851 OK ( 0.47 sec) c8_pmix.inp -43.56688833744323 OK ( 0.43 sec) c8_pmix_gapw.inp -41.11266625407769 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-6-3 (172 of 261) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dm-ls-scf-2 (175 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 0.97 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.35 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.02 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.91 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.83 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.06 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.53 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 0.96 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.42 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.44 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 1.89 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 1.78 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 1.72 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 0.91 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467265 OK ( 2.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-rtp-2 (171 of 261) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-4-2 (176 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 0.59 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 0.58 sec) water_3_dist.inp -0.146090953012E-03 OK ( 0.56 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.22 sec) water_hbonds_dist.inp 0.757996144599E-04 OK ( 0.60 sec) ethene.inp 0.300193181240E-02 OK ( 0.27 sec) butane.inp 0.465913117368E-01 OK ( 1.00 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.06 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.40 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.47 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.35 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.25 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.28 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.31 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.28 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.12 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.28 sec) h2po4.inp -0.793833783008E+01 OK ( 0.42 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.34 sec) multi_frag.inp -0.417322869047E+01 OK ( 2.82 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 1.90 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.14 sec) water_intern.inp 0.326709021725E-02 OK ( 0.05 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.12 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.12 sec) h2.inp 0.0031286159 OK ( 0.02 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-1-2 (169 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/DFTB/regtest-nonscc (177 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.32 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.47 sec) H+.inp 0.016349647995117 OK ( 0.29 sec) ef.inp 0.000237442973528 OK ( 0.02 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 -15.287641646632418 OK ( 0.03 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 ( 0.02 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 ( 2.20 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.30 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.38 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717490 OK ( 2.60 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.74 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.73 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 2.61 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104959 OK ( 2.68 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.17 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.14 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-1-3 (170 of 261) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-2 (178 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733576721350 OK ( 7.62 sec) test_pexsi.inp -103.006481136691974 OK ( 4.16 sec) test_entropic_pexsi.inp -31.161826985063620 OK ( 12.79 sec) rho_mixing_pexsi.inp -43.839713739194863 OK ( 20.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-pexsi (165 of 261) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest-4 (179 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581148 OK ( 2.00 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728225 OK ( 2.70 sec) CH3-hybrid-handh-lsd.inp -39.50416074421299 OK ( 2.65 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535490 OK ( 2.40 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303139 OK ( 2.52 sec) NE-hybrid-HSE03-lda.inp -128.91384797313992 OK ( 2.28 sec) NE-hybrid-HSE06-lda.inp -128.80112152310471 OK ( 2.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hybrid-2 (174 of 261) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nmr-5 (180 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.06 sec) HeH-cdft-newton-fd1backward.inp -2.80098998820623 OK ( 1.13 sec) HeH-cdft-newton-fd2.inp -2.71319969953648 OK ( 1.28 sec) HeH-cdft-newton-fd1central.inp -2.76357464155345 OK ( 1.27 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852231175327 OK ( 3.51 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516493 OK ( 0.78 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831941508 OK ( 4.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-4-2 (176 of 261) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-shell-pol (181 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 0.31 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 1.20 sec) ace_ala_nme_pm6_02.inp -67.527159993653186 OK ( 1.37 sec) ace_ala_nme_pm6_03.inp -67.527159993653186 OK ( 1.34 sec) ace_ala_nme_pm6_04.inp -67.527160019356870 OK ( 0.95 sec) ace_ala_nme_pm6_05.inp -67.527160019356870 OK ( 0.91 sec) ace_ala_nme_pm6_06.inp -67.527160019356870 OK ( 0.92 sec) ace_ala_nme_pm6_07.inp -67.527159822622707 OK ( 1.28 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 1.41 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 1.39 sec) ace_ala_nme_pm6_10.inp -67.527164714464789 OK ( 0.88 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 0.95 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 0.96 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.27 sec) H2O-32-dftb-ls-5.inp -65.156508922082011 OK ( 0.35 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dm-ls-scf-2 (175 of 261) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-stress (182 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/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 ( 0.11 sec) ch2o-r.inp -5.81373413468792 OK ( 0.15 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.03 sec) h2-4.inp -0.71042952969308 OK ( 0.12 sec) h2o-32_1.inp -131.08636939008778 OK ( 0.47 sec) h2o-32_2.inp -131.07999691054360 OK ( 0.50 sec) h2o-32_3.inp -131.07520911566408 OK ( 0.31 sec) h2o-32_4.inp -131.07520911521178 OK ( 1.91 sec) MoS.inp -2.99616182900092 OK ( 0.24 sec) n2.inp -4.86560729572791 OK ( 0.68 sec) s2.inp -4.83731808711857 OK ( 0.17 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.09 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.27 sec) h2o-32_atprop.inp -131.08636939008778 OK ( 0.48 sec) co2_1.inp -8.55586246566686 OK ( 0.06 sec) co2_2.inp -8.55586246566686 OK ( 0.05 sec) co2_3.inp -8.55586246566686 OK ( 0.06 sec) si_kp1.inp -10.06358203475393 OK ( 0.82 sec) si_kp2.inp - OK ( 5.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/DFTB/regtest-nonscc (177 of 261) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hirshfeld (183 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429725553 OK ( 4.67 sec) input_shell.inp -178.836492433261810 OK ( 5.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-shell-pol (181 of 261) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-image (184 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.19 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.28 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.27 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.08 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.07 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.08 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.09 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.08 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.25 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.09 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.29 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.09 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.10 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.22 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.55 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.44 sec) sod.inp 0.119421504330E+02 OK ( 0.23 sec) sod2.inp 0.119421504330E+02 OK ( 0.21 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.65 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.69 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.26 sec) H2O-ST_debug.inp 0.0000019782 OK ( 2.06 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.30 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.25 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 2.01 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 1.97 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-2 (178 of 261) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/NEB/regtest-4 (185 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.32 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.31 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.34 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.28 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.29 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.28 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.29 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.33 sec) fixed_points.inp 17.200199874623529 OK ( 0.01 sec) mtd_test0.inp -0.752844452891E-02 OK ( 5.44 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 6.19 sec) mtd_test0_cuthill.inp -0.876148634917E-02 OK ( 5.58 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 5.67 sec) mtd_test0_cuthillslow.inp -0.980794744890E-02 OK ( 6.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-15 (173 of 261) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-meta (186 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 1.33 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 2.14 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 1.71 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 3.84 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-stress (182 of 261) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mp2-2 (187 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.12 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.29 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.73 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 5.38 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 5.59 sec) o2-gapw-uks-4.inp 0.766170E+03 OK ( 4.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nmr-5 (180 of 261) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ot-refine-2 (188 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576940 OK ( 0.29 sec) htest_2.inp -17.14603641576939 OK ( 0.29 sec) htest_3.inp -17.14603641576939 OK ( 0.41 sec) htest_4.inp -17.14603641576939 OK ( 0.34 sec) htest_5.inp -17.14603641576940 OK ( 0.34 sec) htest_6.inp -17.14603641576939 OK ( 0.47 sec) htest_7.inp -17.13771713040774 OK ( 0.38 sec) htest_8.inp -17.13771713040772 OK ( 0.37 sec) htest_9.inp -17.13771713040774 OK ( 0.49 sec) hlsd_1.inp -16.81101156919300 OK ( 0.53 sec) hlsd_2.inp -16.81101156919300 OK ( 0.69 sec) hlsd_3.inp -16.81101156919300 OK ( 0.51 sec) hlsd_4.inp -16.81101156919300 OK ( 0.50 sec) hlsd_5.inp -16.81101156919300 OK ( 0.64 sec) hlsd_6.inp -16.80070757657566 OK ( 0.60 sec) hlsd_7.inp -16.80070757657565 OK ( 0.62 sec) hlsd_8.inp -16.80070757657564 OK ( 0.80 sec) hlsd_9.inp -16.80070757657566 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hirshfeld (183 of 261) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-2-1 (189 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest-4 4ring1.inp -596.99320484245698 OK ( 2.40 sec) 4ring2.inp -596.99253720281843 OK ( 2.32 sec) 5ring1.inp -747.21035426294486 OK ( 2.38 sec) 5ring2.inp -747.21035426294566 OK ( 2.09 sec) 5ring3.inp -747.20965558443788 OK ( 2.42 sec) 6ring1.inp -896.90110401255629 OK ( 2.12 sec) 6ring2.inp -896.90118006226896 OK ( 2.20 sec) 6ring3.inp -896.90058084917382 OK ( 2.17 sec) 6ring4.inp -896.90057395772396 OK ( 1.98 sec) 6ring5.inp -896.90289319870465 OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest-4 (179 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dft-vdw-corr-1 (190 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 10.59 sec) acid_water_meta.inp -79.84585655592809 OK ( 2.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-meta (186 of 261) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/DFTB/regtest (191 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 2.75 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 2.92 sec) Cu-H2-qmmm-image-2.inp -1.15440438006383 OK ( 2.67 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 4.58 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-image (184 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/xTB/regtest (192 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260907 OK ( 1.73 sec) 2gly_IT-NEB-CV.inp -1.78745287553906 OK ( 3.15 sec) 2gly_IT-NEB-CV-res.inp -1.79824935561388 OK ( 1.31 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294887299 OK ( 4.48 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84466343892575 OK ( 3.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/NEB/regtest-4 (185 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-9 (193 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482376 OK ( 9.08 sec) H2O-02.inp -17.157097357547684 OK ( 7.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mp2-2 (187 of 261) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-gapw (194 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 2.71 sec) H2-vib_tc.inp -5.75138548 OK ( 2.57 sec) H2O-2.inp -17.14619644954589 OK ( 0.65 sec) H2O-3.inp -17.14553123459408 OK ( 0.63 sec) H2O-4.inp -17.14677584574920 OK ( 0.63 sec) ZrO.inp -62.20520122489679 OK ( 0.37 sec) Ar-12.inp -21.04251999575906 OK ( 0.57 sec) Ar-13.inp -21.12624107439709 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-2-1 (189 of 261) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-4-1 (195 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160043265155085 OK ( 2.93 sec) Cubic_RPA_H2O_check_filtering.inp -17.160043265155146 OK ( 2.70 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957458573 OK ( 2.55 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935899628 OK ( 2.12 sec) Cubic_RPA_CH3.inp -7.415769010887996 OK ( 4.04 sec) Cubic_RPA_H2O_standard_svd.inp -17.160037461527821 OK ( 2.64 sec) Cubic_RPA_H2O_trunc.inp -17.160104846594578 OK ( 3.49 sec) RPA_kpoints_H2O.inp -17.384612021187696 OK ( 17.41 sec) RPA_kpoints_H2O_batched.inp -17.384612021187685 OK ( 32.83 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520675 OK ( 8.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-rpa-cubic-scaling (167 of 261) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-4 (196 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666935 OK ( 0.23 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.26 sec) h2o_ot_lwdn_1.inp -17.09607220195586 OK ( 0.23 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.27 sec) o2_ot_chol_1.inp -31.70785812512160 OK ( 0.28 sec) o2_ot_chol_diis_1.inp -31.82229826057908 OK ( 0.30 sec) o2_ot_lwdn_1.inp -31.70373819277021 OK ( 0.30 sec) o2_ot_lwdn_diis_1.inp -31.81621403028391 OK ( 0.33 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 0.13 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.14 sec) h2o_ot_precond_5.inp -15.99918948158304 OK ( 0.17 sec) h2o_ot_precond_6.inp -15.99918948158304 OK ( 0.15 sec) h2o_ot_precond_7.inp -15.97103079410609 OK ( 0.14 sec) h2o_ot_precond_8.inp -15.97103079410608 OK ( 0.15 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.15 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.12 sec) no_ot_precond_2.inp -24.42342773825243 OK ( 0.20 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.19 sec) no_ot_precond_5.inp -24.52785846603321 OK ( 0.20 sec) no_ot_precond_6.inp -24.52785846603321 OK ( 0.21 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.24 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.23 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 0.20 sec) no_ot_precond_11.inp -24.51330398784121 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ot-refine-2 (188 of 261) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/TMC/regtest (197 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052093664 OK ( 1.50 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.14 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.06 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.07 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.08 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.28 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.15 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.25 sec) dftd3src1.inp -0.02610167828267 OK ( 2.57 sec) dftd3src2.inp -0.01190472609911 OK ( 5.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dft-vdw-corr-1 (190 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-1-1 (198 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.13 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.11 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.12 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.12 sec) epc_1.inp -4.07357205844602 OK ( 0.13 sec) epc_2.inp -4.07355023693330 OK ( 0.12 sec) epc_3.inp -4.10500910796087 OK ( 0.10 sec) epc_4.inp -4.07358020377115 OK ( 0.14 sec) fdeb_1.inp - OK ( 1.16 sec) fdeb_2.inp - OK ( 1.24 sec) fdeb_3.inp - OK ( 1.02 sec) fdeb_4.inp - OK ( 1.38 sec) fdeb_5.inp - OK ( 1.09 sec) fdeb_6.inp - OK ( 1.43 sec) fdeb_7.inp - OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/DFTB/regtest (191 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-chi-1 (199 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.23 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.22 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.18 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.20 sec) epc_1.inp -5.77019903377017 OK ( 0.24 sec) epc_2.inp -5.77017237051011 OK ( 0.25 sec) epc_3.inp -5.77019903377017 OK ( 0.27 sec) epc_4.inp -5.77021119370205 OK ( 0.29 sec) fdeb_1.inp - OK ( 1.27 sec) fdeb_2.inp - OK ( 1.20 sec) fdeb_3.inp - OK ( 1.18 sec) fdeb_4.inp - OK ( 1.43 sec) fdeb_5.inp - OK ( 1.15 sec) fdeb_6.inp - OK ( 1.39 sec) fdeb_7.inp - OK ( 1.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/xTB/regtest (192 of 261) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-14 (200 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728116 OK ( 1.28 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 1.44 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475009 OK ( 5.36 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 4.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-gapw (194 of 261) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-10 (201 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.18 sec) HeH-cdft-secant.inp -2.43380161366965 OK ( 1.73 sec) HeH-cdft-broyden-bt1.inp -2.43247404298122 OK ( 2.64 sec) HeH-cdft-broyden-bt2.inp -2.43226496743088 OK ( 2.61 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270791732645 OK ( 1.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-4-1 (195 of 261) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ot-refine (202 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566519 OK ( 9.40 sec) C2H4_GRRM.inp -13.92453880691081 OK ( 0.26 sec) h2o_GRRM.inp 1465.664690 OK ( 1.92 sec) C2H4_frozen_GRRM.inp -13.92453880691081 OK ( 0.27 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 1.39 sec) C2H4_SCINE.inp -13.13721155237871 OK ( 0.32 sec) h2o_SCINE.inp 1465.664690 OK ( 1.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gpw-9 (193 of 261) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-1 (203 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/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 4.7761910846989544 OK ( 0.57 sec) TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.17 sec) TMC_PT.inp 0.55029051152245523 OK ( 0.11 sec) TMC_NPT.inp 4.4183527090890609 OK ( 0.23 sec) TMC_NPT_2pot.inp 4.7682876287347993 OK ( 0.61 sec) TMC_NPT_2pot_2.inp 4.7658426157334635 OK ( 0.58 sec) TMC_NPT_2pot_PT.inp 4.7855708318741801 OK ( 0.33 sec) TMC_sub_box.inp - OK ( 0.52 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.07 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/TMC/regtest (197 of 261) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/SE/regtest_2 (204 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 1.86 sec) crys_per_qmmm_anal.inp -0.03306937241442 OK ( 1.67 sec) crys_per_qmmm_spln.inp -0.03306936676764 OK ( 1.74 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.07 sec) acn-qmmm-re.inp -14.78512402427791 OK ( 0.49 sec) acn-conn-1.inp -291.98859621217076 OK ( 1.70 sec) wat_nacl.inp -16.691503876219258 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-4 (196 of 261) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mp2-1 (205 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.23 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 ( 0.08 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.05 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.06 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.06 sec) gmax.inp -0.108299222629E+01 OK ( 0.09 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.09 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.88 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.78 sec) argon.inp -0.211229963864E+00 OK ( 0.78 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.80 sec) water_1.inp 0.374760458659E-02 OK ( 0.97 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 ( 0.12 sec) water_2.inp 0.268336530288E-02 OK ( 0.81 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-1-1 (198 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gapw-2 (206 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.07 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 1.90 sec) O2-uks-chi-gpw-1.inp 0.102375E+03 OK ( 4.62 sec) O2-uks-chi-gpw-2.inp 0.102375E+03 OK ( 4.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-chi-1 (199 of 261) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-2-erf (207 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 1.15 sec) water-cdft-1.inp 7.980507208154 OK ( 0.30 sec) water-cdft-2.inp 7.980507208154 OK ( 0.28 sec) water-cdft-3.inp 7.980507208154 OK ( 0.31 sec) water-cdft-4.inp 7.980507208154 OK ( 0.27 sec) water-cdft-5.inp 7.980507208154 OK ( 0.32 sec) water-cdft-6.inp 7.980507208154 OK ( 0.29 sec) water-cdft-9.inp 9.993315307080 OK ( 3.33 sec) water-cdft-7.inp 7.895327942825 OK ( 0.32 sec) water-cdft-8.inp 7.980463707323 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-1 (203 of 261) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-md-lgvregion (208 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622525 OK ( 0.50 sec) h2o_ot_refine_2.inp -17.09533893326596 OK ( 0.57 sec) h2o_ot_refine_diis_1.inp -17.16034285285234 OK ( 0.60 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 0.58 sec) o2_ot_refine_1.inp -31.50322326962442 OK ( 0.90 sec) o2_ot_refine_2.inp -31.29867256671144 OK ( 0.88 sec) o2_ot_refine_diis_1.inp -31.68975974949591 OK ( 1.01 sec) o2_ot_refine_diis_2.inp -31.26277230138732 OK ( 0.96 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 0.81 sec) o2_ot_refine_roks.inp -31.23722653728602 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ot-refine (202 of 261) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-2-swave (209 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.66 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.91 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.70 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.86 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.95 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 1.11 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 ( 0.04 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.02 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.03 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.02 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 ( 0.02 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.02 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.02 sec) ignore.inp -0.911636536623E-06 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-14 (200 of 261) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-8 (210 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.13 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.14 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.12 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.14 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.20 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.17 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.65 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.58 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.52 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.56 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 0.96 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.23 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.11 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.16 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.74 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.62 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-10 (201 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-2 (211 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.69 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.70 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.73 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.74 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.53 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.73 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.52 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.74 sec) Si_tersoff_qmmm.inp -3418.06809308967422 OK ( 3.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/SE/regtest_2 (204 of 261) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-almo-eda (212 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012453 OK ( 4.91 sec) Li.inp -7.442887463667664 OK ( 6.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mp2-1 (205 of 261) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-gauss (213 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 0.87 sec) NO2-ROKS.inp -203.77833570926913 OK ( 1.80 sec) C-levelshift.inp -37.44694658478164 OK ( 0.90 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 2.65 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-gapw-2 (206 of 261) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest-3-3 (214 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796691 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633919 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230404 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555360 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139046 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146545 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-2-erf (207 of 261) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-epr-2 (215 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 0.91 sec) langevin_regions-2.inp -34.29677997265436 OK ( 0.95 sec) langevin_regions-3.inp -34.28350376127469 OK ( 0.95 sec) langevin_regions-4.inp -34.28727275621166 OK ( 0.98 sec) langevin_regions-5.inp -34.36743837328397 OK ( 1.46 sec) langevin_regions-6.inp -34.36335765695709 OK ( 1.59 sec) langevin_regions-7.inp -34.37404052082776 OK ( 1.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-md-lgvregion (208 of 261) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ot-1-vib (216 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641226 OK ( 8.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-almo-eda (212 of 261) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-elpa-qr (217 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430418 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743673 OK ( 0.20 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733717 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532481 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602523 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-2-swave (209 of 261) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-all-electron (218 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 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-2020-03-31_19-42-57/tests/Fist/regtest-gauss (213 of 261) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hybrid-1 (219 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615058 OK ( 1.15 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.46 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.44 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.28 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.32 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.28 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.36 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.41 sec) HeH-cdft-5.inp 0.1451730893005 OK ( 0.62 sec) HeH-cdft-6.inp 0.1451730893005 OK ( 0.56 sec) HeH-cdft-7.inp 0.1451730893005 OK ( 0.60 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.27 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-2 (211 of 261) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/FARMING/regtest-1 (220 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 1.94 sec) G87_2.inp -0.145433971013E+01 OK ( 1.99 sec) G96.inp -0.136974966200E+01 OK ( 1.89 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.02 sec) water.inp -0.217671791223E-04 OK ( 0.86 sec) water_vel.inp 0.326955141887E-03 OK ( 0.98 sec) water_2.inp 0.210987116850E-02 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-8 (210 of 261) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/TMC/regtest_ana_post_proc (221 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048520094 OK ( 1.67 sec) si128-elpa-qr.inp 0.24150048520094 OK ( 1.59 sec) si128-elpa-qr-unsafe.inp 0.24150048520094 OK ( 1.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-elpa-qr (217 of 261) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/FE/regtest-1 (222 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.34 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.05 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.08 sec) TMC_ana_dip_cl.inp - OK ( 0.07 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.07 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.10 sec) TMC_ana_extend_trajectory.inp - OK ( 0.40 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/TMC/regtest_ana_post_proc (221 of 261) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-9 (223 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.19 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 1.65 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 3.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-all-electron (218 of 261) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ot-refine-3 (224 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880974 OK ( 2.04 sec) wfn_ex2.inp -636.12635360967352 OK ( 1.97 sec) wfn_ex3.inp -636.12635356502744 OK ( 1.92 sec) wfn_ex4.inp -636.12635359100261 OK ( 2.38 sec) H2O-4.inp -636.04298707892519 OK ( 3.51 sec) LiH.inp 1.045281E+01 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest-3-3 (214 of 261) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-11 (225 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.78 sec) farming-2.inp - OK ( 0.64 sec) farming-3.inp - OK ( 0.44 sec) farming-4.inp - OK ( 0.71 sec) farming-5.inp - OK ( 1.04 sec) farming-6.inp - OK ( 0.35 sec) farming-7.inp - OK ( 0.61 sec) farming-8.inp - OK ( 0.57 sec) farming-9.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/FARMING/regtest-1 (220 of 261) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-as (226 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.71 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 1.97 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-epr-2 (215 of 261) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-rtp-1 (227 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088578 OK ( 2.02 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104157 OK ( 1.97 sec) H2O-hybrid-pbe0.inp -76.31995335312671 OK ( 1.87 sec) H2O-hybrid-b3lyp.inp -76.37338940401855 OK ( 1.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hybrid-1 (219 of 261) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-13 (228 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 2.35 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 2.32 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 2.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/FE/regtest-1 (222 of 261) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nmr-3 (229 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.37 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.19 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.17 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.37 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.20 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.26 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.21 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.25 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-9 (223 of 261) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/NEB/regtest-2 (230 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681654 OK ( 0.36 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 0.41 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231906 OK ( 0.58 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231911 OK ( 0.56 sec) h2o_ot_refine_3.inp -17.08884672062653 OK ( 0.23 sec) h2o_ot_refine_4.inp -17.11857283462034 OK ( 0.24 sec) o2_ot_refine_3.inp -31.60858514412412 OK ( 0.35 sec) o2_ot_refine_4.inp -31.58768162894825 OK ( 0.33 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.15 sec) h2o_ot_precond_2.inp -16.06790080245653 OK ( 0.15 sec) h2o_ot_precond_3.inp -16.02559849773783 OK ( 0.15 sec) h2o_ot_precond_4.inp -15.85782186381703 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ot-refine-3 (224 of 261) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-3-1 (231 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/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 ( 0.19 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.18 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.17 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.20 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.24 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.20 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.22 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 ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-11 (225 of 261) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 0.99 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 0.94 sec) vib-mixed.inp 2160.694012 OK ( 2.40 sec) dip-mixed.inp -17.248506334900579 OK ( 0.66 sec) vib-int-mixed.inp 2284.491113 OK ( 10.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ot-1-vib (216 of 261) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mom-1 (232 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/NEB/regtest-1 (233 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-as h2o.inp -17.12434837099557 OK ( 1.27 sec) be.inp -14.49107600944465 OK ( 5.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-as (226 of 261) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-pao-3 (234 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 3.78 sec) check_ex_14.inp 0.005020140884419 OK ( 0.08 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-2020-03-31_19-42-57/tests/Fist/regtest-13 (228 of 261) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/optimize_input/regtest-1 (235 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.20 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.55 sec) H2-rtp.inp -0.90223968349591 OK ( 0.90 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.04 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.83 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-rtp-1 (227 of 261) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-spin-spin-1 (236 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 3.70 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.06 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nmr-3 (229 of 261) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-properties/resp (237 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775193 OK ( 1.08 sec) 2gly_CI-NEB.inp -0.18925537289844 OK ( 1.01 sec) 2gly_EB-NEB.inp 49.27319370383506 OK ( 0.91 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/NEB/regtest-1 (233 of 261) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nmr-2 (238 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.11 sec) driver.inp 0.1072347063760515E+03 OK ( 0.35 sec) driver-restart.inp 0.1076965059321603E+03 OK ( 0.70 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/optimize_input/regtest-1 (235 of 261) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153458 OK ( 0.51 sec) He_pao_initguess_exp.inp -2.888972913350902 OK ( 0.35 sec) He_pao_initguess_fock.inp -2.888972913350902 OK ( 0.31 sec) He_pao_initguess_rotinv.inp -2.888972913350902 OK ( 0.32 sec) He_pao_initguess_gth.inp -2.888972913350902 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-pao-3 (234 of 261) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest-3-1 (239 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-field (240 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615058 OK ( 1.13 sec) HeH-cdft-state-1.inp 0.048406444545 OK ( 1.43 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 1.66 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574922 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-cdft-3-1 (231 of 261) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/FE/regtest-3 (241 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416964 OK ( 0.55 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 0.54 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 0.61 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.47 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 0.60 sec) h2o_pbe_mom_t2.inp -16.87080862223540 OK ( 0.51 sec) h2o_pbe_mom_t3.inp -16.82720533369756 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-mom-1 (232 of 261) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-optbas (242 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.01 sec) 2gly_DIIS-NEB.inp -2.62726002521106 OK ( 0.99 sec) 2gly_DIIS-SD-NEB.inp -0.92697352471838 OK ( 0.70 sec) 2gly_DIIS-SD-2.inp -1.06490775360934 OK ( 0.80 sec) 2gly_DIIS-DNEB.inp -1.91989337360658 OK ( 1.10 sec) 2gly_DIIS-SM.inp 1.75820641299356 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/NEB/regtest-2 (230 of 261) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-elpa (243 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-elpa H2O-6.inp -17.14603641576939 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-elpa (243 of 261) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-field efield.inp - OK ( 0.13 sec) dfield.inp - OK ( 0.09 sec) efield_md.inp 0.374760458659E-02 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-field (240 of 261) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-linearscaling (244 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SWARM/regtest-glbopt-1 (245 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.21 sec) H-0.inp -0.319258384771667 OK ( 0.08 sec) H2-0.inp -0.993280881213762 OK ( 0.17 sec) H2.inp -0.037305167769230 OK ( 0.10 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SE/regtest-3-1 (239 of 261) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/TAMC/regtest (246 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.67 sec) ch4-gapw-issc-2.inp 0.1124132863258160E+01 OK ( 0.88 sec) no-gapw-issc-1.inp 0.2411285287380332E+03 OK ( 0.90 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.33 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.66 sec) he-polar-1.inp 0.136258E+02 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-spin-spin-1 (236 of 261) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS (247 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.36 sec) CH3OH_periodic.inp 2.456029 OK ( 0.34 sec) graphite.inp -1.073313 OK ( 0.59 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.35 sec) graphite_REPEAT.inp 0.006058 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-properties/resp (237 of 261) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/NEB/regtest-3 (248 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 1.56 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/FE/regtest-3 (241 of 261) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-lsroks (249 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.38 sec) w3-filter.inp -51.14051793380914 OK ( 0.65 sec) w3-filter-2.inp -78.30555080270770 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-linearscaling (244 of 261) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-lrigpw (250 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845319 OK ( 0.66 sec) opt-1.inp -.46916008E+03 OK ( 2.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-optbas (242 of 261) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/FE/regtest-2 (251 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 4.05 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nmr-2 (238 of 261) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-fftw (252 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.26 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.20 sec) LJ10_mincrawl_1.inp -0.28422418E-01 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/SWARM/regtest-glbopt-1 (245 of 261) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-quip (253 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-lsroks O2.inp -31.43642997434278 OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-lsroks (249 of 261) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/ATOM/regtest-libxc (254 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.72 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/NEB/regtest-3 (248 of 261) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-plumed2 (255 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026095939 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QMMM/QS/regtest-lrigpw (250 of 261) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-quip (253 of 261) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sto (256 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ri-laplace-mp2-cubic (257 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271145 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-fftw (252 of 261) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dm-ls-scf-4 (258 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/ATOM/regtest-libxc (254 of 261) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-almo-trustr (259 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/Fist/regtest-plumed2 (255 of 261) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nlmo (260 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS C.inp -5.33863059845551 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS (247 of 261) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hfx-ri (261 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/TAMC/regtest dimer.inp -31.336010788200984 OK ( 3.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/TAMC/regtest (246 of 261) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/FE/regtest-2 (251 of 261) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sto H2O_t1.inp -75.65968909944756 OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-sto (256 of 261) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902113 OK ( 0.48 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902113 OK ( 0.54 sec) H2O-dft-ls-PROOT3.inp -17.031737715849744 OK ( 0.57 sec) H2O-dft-ls-PROOT4.inp -17.031737702667691 OK ( 0.48 sec) H2O-dft-ls-PROOT5.inp -17.031737600341970 OK ( 0.48 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145982 OK ( 0.46 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145989 OK ( 0.52 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145989 OK ( 0.58 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145911 OK ( 0.53 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152430 OK ( 0.49 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705902110 OK ( 0.53 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705902110 OK ( 0.48 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706145989 OK ( 0.47 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706145989 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-dm-ls-scf-4 (258 of 261) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586640 OK ( 6.53 sec) Si-nlmos.inp 118.5296581594 OK ( 5.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-nlmo (260 of 261) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385613578864 OK ( 3.73 sec) FHchain-dogleg.inp -99.282920716902638 OK ( 7.62 sec) water-ionic-md-cauchy.inp -33.942336572891442 OK ( 2.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-almo-trustr (259 of 261) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086719784 OK ( 5.23 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944664 OK ( 5.81 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944658 OK ( 5.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-ri-laplace-mp2-cubic (257 of 261) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524361926 OK ( 3.35 sec) H2O-hfx-identity.inp -75.85187159467469 OK ( 3.60 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303449155 OK ( 15.49 sec) H2O-hybrid-b3lyp.inp -76.15358900494162 OK ( 0.61 sec) CH-hfx-ri-mo.inp -37.91967383839557 OK ( 0.67 sec) CH-hfx-ri-rho.inp -38.26006228356033 OK ( 3.21 sec) CH3-ADMM.inp -7.36918928540111 OK ( 3.42 sec) CH3-hfx-converged.inp -7.21317273072482 OK ( 10.42 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949204568 OK ( 19.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/tests/QS/regtest-hfx-ri (261 of 261) done in 64.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-03-31_19-42-57 regtesting location last dir: /workspace/cp2k/regtesting/local/psmp/LAST-local-psmp --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=63.32, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=22.4178, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=15.599199999999966, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=9.288499999999994, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=6.05, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=3.278000000000002, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3362 Total number of tests 3362 GREPME 0 0 3362 0 3362 X Summary: correct: 3362 / 3362; 20min Status: OK -------------------------------------------------------------------------- Regtest took 1222.00 seconds. -------------------------------------------------------------------------- Tue Mar 31 20:03:18 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-03-31 20:03:18+00:00