StartDate: 2020-05-28 11:03:02+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: ce965591122f72e460389f9600aae351c6c318d7 CommitTime: 2020-05-28 12:38:50 +0200 CommitAuthor: Ole Schütt CommitSubject: Manual: Fix generate_sitemap.py 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: ce965591122f72e460389f9600aae351c6c318d7 CommitTime: 2020-05-28 12:38:50 +0200 CommitAuthor: Ole Schütt CommitSubject: Manual: Fix generate_sitemap.py ========== Cleaning Build Cache ========== Discovering programs ... rm -rf /workspace/cp2k/obj/prettified rm -rf /workspace/cp2k/obj/doxified rm -rf /workspace/cp2k/regtesting/local/sopt/TEST-* rm -rf /workspace/cp2k/regtesting/local/sopt/LAST-* rm -rf /workspace/cp2k/doc/doxygen /workspace/cp2k/exe /workspace/cp2k/obj /workspace/cp2k/lib /workspace/cp2k/regtesting ========== 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 Thu May 28 11:16:17 UTC 2020 configuration: local-psmp regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17 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: ce965591122f72e460389f9600aae351c6c318d7 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr: f385868eec7c89f40ac9d6d9783fc34a05d2f68e Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 CommitTime: 2020-05-28 12:38:50 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: Manual: Fix generate_sitemap.py --------------------------- 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__COSMA -D__ELPA -D__LIBPEXSI -D__QUIP -D__PLUMED2 -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__SPFFT -D__SIRIUS # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -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/cosma-2.1/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/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/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/cosma-2.1/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/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/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/cosma-2.1/lib64' -Wl,-rpath='/opt/cp2k-toolchain/install/cosma-2.1/lib64' -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/superlu_dist-6.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -L'/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -L'/opt/cp2k-toolchain/install/quip-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 -lcosma_pxgemm -lcosma -lgrid2grid -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 python3 --version Python 3.7.7 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc14 (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-2020-05-28_11-16-17/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 (0x00007ffe803bf000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.10/lib/libspfft.so.0 (0x00007f66321c4000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f6632176000) libhdf5.so.103 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5.so.103 (0x00007f6631e2b000) libhdf5_hl.so.100 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5_hl.so.100 (0x00007f6631e05000) libgsl.so.23 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgsl.so.23 (0x00007f6631b94000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgslcblas.so.0 (0x00007f6631b58000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumed.so (0x00007f6631b4f000) libdl.so.2 => /lib64/libdl.so.2 (0x00007f6631b42000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libstdc++.so.6 (0x00007f6631962000) libz.so.1 => /lib64/libz.so.1 (0x00007f6631948000) libpthread.so.0 => /lib64/libpthread.so.0 (0x00007f6631926000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007f6631910000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f66316ea000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f66316e0000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007f66313cb000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007f66313a7000) libopenblas_omp.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.7/lib/libopenblas_omp.so.0 (0x00007f6630826000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpifort.so.12 (0x00007f66307a5000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgfortran.so.5 (0x00007f6630512000) libm.so.6 => /lib64/libm.so.6 (0x00007f66303ca000) libmvec.so.1 => /lib64/libmvec.so.1 (0x00007f663039e000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgomp.so.1 (0x00007f6630365000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgcc_s.so.1 (0x00007f663034b000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libquadmath.so.0 (0x00007f6630302000) libc.so.6 => /lib64/libc.so.6 (0x00007f6630139000) /lib64/ld-linux-x86-64.so.2 (0x00007f66321fa000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumedKernel.so (0x00007f662f960000) librt.so.1 => /lib64/librt.so.1 (0x00007f662f955000) -------------------------------------------------------------------------- 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-2020-05-28_11-16-17/test/UNIT/parallel_rng_types_unittest (1 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/test/UNIT/libcp2k_unittest (2 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-corr_dipm (3 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-admm-gapw (4 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-rs-dhft (5 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/UNIT/libcp2k_unittest (2 of 261) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-sos-mp2-lr (6 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-rpa-lr (7 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-mp2-lr (8 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-xastdp (9 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-negf (10 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143748 OK ( 4.67 sec) H2O-srLDAlrMP2.inp -14.953293495366097 OK ( 4.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-negf-fft (11 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661915 OK ( 6.65 sec) H2O-sos-mp2-lr.inp -16.861066997408017 OK ( 5.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-sos-mp2-lr (6 of 261) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 2.77 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 9.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-ri-rpa-axk (12 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ri-rpa-rse (13 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757775048 OK ( 6.90 sec) Cubic_RPA_RSE_H2.inp -1.174785704119881 OK ( 2.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ri-rpa-rse (13 of 261) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-hirshfeld-2 (14 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-negf li_chain.inp - OK ( 24.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-negf (10 of 261) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-hirshfeld (15 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621619 OK ( 5.12 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018887 OK ( 3.64 sec) H2O-rpa-axk-lr.inp -16.840956522831775 OK ( 9.12 sec) H2O-rpa-cubic-lr.inp -16.867724875644001 OK ( 5.27 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482753961 OK ( 2.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-rpa-lr (7 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SIRIUS/regtest-1 (16 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265942 OK ( 6.20 sec) H2O-mp2-gpw-lr.inp -16.964068900721951 OK ( 2.95 sec) H2O-ri-mp2-lr.inp -16.861821881785996 OK ( 4.48 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033288 OK ( 11.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-mp2-lr (8 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-embed (17 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.27 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 0.74 sec) HeH-cdft-state-2.inp 1.849710970222 OK ( 1.54 sec) HeH-mixed-cdft-1.inp 204.357138289133 OK ( 0.46 sec) HeH-mixed-cdft-2.inp 154.149819063964 OK ( 0.52 sec) HeH-mixed-cdft-3.inp -2.80477609770118 OK ( 0.55 sec) HeH-mixed-cdft-8.inp 204.357138289133 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-hirshfeld-2 (14 of 261) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-pod (18 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615065 OK ( 1.29 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.45 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.37 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.29 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.26 sec) HeH-cdft-3.inp 1.197176187511 OK ( 0.36 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-debug-1 (19 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 29.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-negf-fft (11 of 261) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-debug-2 (20 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411402282 OK ( 14.01 sec) RPA_AXK_H2O_svd.inp -17.230359328505831 OK ( 12.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ri-rpa-axk (12 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-debug-3 (21 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918438 OK ( 5.71 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918438 OK ( 5.84 sec) CH3-BP-CAUCHY.inp -7.34857884918434 OK ( 5.86 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959375 OK ( 3.91 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 6.27 sec) H2O-ADMMP-OPTX.inp -16.84585714177486 OK ( 2.44 sec) O2-triplet-ADMMS.inp -31.32005439190237 OK ( 17.69 sec) MD-1.inp -8.05212222472196 OK ( 13.49 sec) H2-geo-ALL.inp -1.15560300364706 OK ( 9.91 sec) MD-2-ALL.inp -8.05318571796023 OK ( 12.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-admm-gapw (4 of 261) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-diag (22 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 4.60 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.15 sec) H2O-B3LYP-full.inp 519.822873 OK ( 6.46 sec) H2O-B3LYP-full-restart.inp - OK ( 1.09 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 9.40 sec) Ne-pbc-truncated.inp 890.773794 OK ( 3.28 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 3.66 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 2.34 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 2.57 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 2.53 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 17.01 sec) CH3-PBE-uks.inp 265.243341 OK ( 19.96 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 3.84 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-xastdp (9 of 261) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/xTB/regtest-1 (23 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 24.48 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 25.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-debug-3 (21 of 261) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/xTB/regtest-2 (24 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 8.14 sec) hellium-pbe-4A.inp -4.96152027219959 OK ( 16.21 sec) hellium-pbe-5A.inp -4.96149931118406 OK ( 13.62 sec) ethylene-pbe-4A.inp -26.56120428945601 OK ( 9.28 sec) furane-pbe-4A.inp -80.83277823390645 OK ( 23.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-pod (18 of 261) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/xTB/regtest-3 (25 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 6.97 sec) h2o_polar.inp 0.164538039002E+02 OK ( 10.38 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 6.02 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 7.93 sec) h2o_gga.inp 0.163373158129E+02 OK ( 20.57 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 21.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-debug-1 (19 of 261) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/xTB/regtest-4 (26 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501141 OK ( 1.33 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.47 sec) H2O-32-xtb-ls-3.inp -92.315985244652168 OK ( 0.55 sec) H2O-32-xtb-ls-4.inp -92.315984055047451 OK ( 0.60 sec) H2O-32-xtb-ls-5.inp -92.315984900840050 OK ( 0.58 sec) H2O-32-xtb-ls-6.inp -92.315984055047451 OK ( 0.62 sec) H2O-32-xtb-ls-7.inp -92.315984880279345 OK ( 0.59 sec) H2O-32-xtb-ls-8.inp -92.315984903564384 OK ( 0.60 sec) H2O-xtb-tc2-1.inp -92.315984177510728 OK ( 0.59 sec) H2O-xtb-tc2-2.inp -92.315984177511126 OK ( 0.61 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.36 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.44 sec) h2o_vib.inp 1465.664690 OK ( 2.06 sec) tmol.inp -41.908538858132438 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/xTB/regtest-4 (26 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/xTB/regtest-5 (27 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331252984E+02 OK ( 21.54 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 24.27 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 12.35 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 26.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-debug-2 (20 of 261) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-almo-strong (28 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SIRIUS/regtest-1 Au.inp -147.225566687875670 OK ( 12.84 sec) Fe.inp -253.637351941236460 OK ( 13.47 sec) Fe_dos.inp -253.637351941236460 OK ( 13.00 sec) He-full-potential.inp -2.834735460727182 OK ( 40.22 sec) SrVO.inp -156.376729559362388 OK ( 13.89 sec) LiF.inp -36.658529614113633 OK ( 3.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SIRIUS/regtest-1 (16 of 261) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-elpa-2 (29 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484170 OK ( 0.33 sec) H2O-elpa-redistribute-forced.inp -16.973327966484174 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-elpa-2 (29 of 261) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-5 (30 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 1.26 sec) H2O-field-gopt-lsd.inp -5.76960970095175 OK ( 2.24 sec) H2O-field.inp - OK ( 8.26 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 0.52 sec) HF-field.inp -5.62817044142139 OK ( 1.58 sec) HF-field-gopt.inp -5.66007154625580 OK ( 0.96 sec) HF-field-debug.inp - OK ( 6.37 sec) HF-dfilter-debug.inp - OK ( 3.36 sec) HF-dfield-gopt.inp -5.66113975866155 OK ( 1.28 sec) HF-dfield.inp -5.66099020966660 OK ( 0.55 sec) HF-dfield-debug.inp - OK ( 3.18 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.18 sec) HF-loc-field-gopt.inp -5.66976248343309 OK ( 1.41 sec) HF-loc-field-debug.inp - OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/xTB/regtest-2 (24 of 261) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Pimd/regtest-1 (31 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.26 sec) h2o_rtp.inp -5.76549019124211 OK ( 3.96 sec) h2o_emd.inp -5.76683221354591 OK ( 3.00 sec) si8_wan.inp -14.36403406802526 OK ( 1.22 sec) si_kp.inp -14.75266668155250 OK ( 2.38 sec) tmol.inp -41.90853885813244 OK ( 0.74 sec) ch2o.inp -7.84456570305607 OK ( 0.20 sec) ch2o_print.inp -7.84456570305607 OK ( 0.34 sec) ch2o_cube.inp -7.84456570305607 OK ( 0.61 sec) ch2o_dens.inp -7.84456570305608 OK ( 1.28 sec) ch2o_loc.inp -13.55045387785819 OK ( 1.11 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.59 sec) si_print.inp -14.75266668154358 OK ( 2.64 sec) si_band.inp -14.75266668154358 OK ( 1.85 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.24 sec) graphite-stm.inp -7.91352193418847 OK ( 2.36 sec) si_dos.inp -14.75266668154358 OK ( 2.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/xTB/regtest-3 (25 of 261) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Pimd/regtest-2 (32 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/xTB/regtest-1 ch2o.inp -7.84456570296342 OK ( 1.30 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.43 sec) ch2o_lsd.inp -7.19650182424155 OK ( 2.32 sec) ch2o_smear.inp -7.19650182424155 OK ( 2.03 sec) tmol.inp -41.90853885813244 OK ( 0.58 sec) h2.inp -1.03458111733093 OK ( 0.36 sec) h2_kab.inp -0.99816595710836 OK ( 0.42 sec) h2o-md.inp -185.14802701162785 OK ( 7.37 sec) h2o_str.inp -5.76547341028039 OK ( 2.59 sec) h2o-atprop.inp -185.16704903779495 OK ( 7.45 sec) h2o-atprop0.inp -187.45499307088997 OK ( 1.40 sec) si_geo.inp -14.55678348978414 OK ( 1.72 sec) si_kp.inp -14.75431646565682 OK ( 21.01 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/xTB/regtest-1 (23 of 261) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-mp2-grad (33 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716945 OK ( 6.13 sec) bn.inp -50.599959228811983 OK ( 5.02 sec) BNH2-sheet.inp -13.641848377424122 OK ( 6.25 sec) FH-chain.strong.inp -98.638850796748173 OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-almo-strong (28 of 261) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-kp-2 (34 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102490 OK ( 0.66 sec) He2H-cdft-state-1a.inp 1.594524947121 OK ( 1.22 sec) He2H-cdft-state-1b.inp 0.515235783267 OK ( 2.45 sec) He2H-cdft-state-2a.inp 1.994632273702 OK ( 2.36 sec) He2H-cdft-state-2b.inp 1.852668458844 OK ( 1.11 sec) He2H-mixed-cdft-1.inp -6.84813719584642 OK ( 1.03 sec) He2H-mixed-cdft-2.inp -7.90368524003265 OK ( 1.05 sec) He2H-mixed-cdft-3.inp -5.78009324693872 OK ( 0.79 sec) He2H-mixed-cdft-4.inp -6.73674733911547 OK ( 3.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-5 (30 of 261) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-pao-2 (35 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846817 OK ( 1.38 sec) He2-cdft-diag-1.inp -4.526329437291809 OK ( 1.65 sec) He2-cdft-diag-2.inp -4.526329530761161 OK ( 1.65 sec) He2-mixed-cdft-diag-1.inp 444.493157682004 OK ( 0.80 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 0.87 sec) He2-mixed-cdft-diag-3.inp 444.493471275984 OK ( 0.82 sec) He2-mixed-cdft-diag-5.inp 444.493471275984 OK ( 0.81 sec) He2-mixed-cdft-diag-6.inp 34.273313989931 OK ( 0.82 sec) He2-mixed-cdft-diag-7.inp 535.869873289150 OK ( 0.90 sec) He2-cdft-alphabeta-diag-1.inp -3.044689113035569 OK ( 1.48 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418185675 OK ( 1.41 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790035884 OK ( 0.93 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520205 OK ( 9.02 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492514 OK ( 8.21 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075424058 OK ( 10.56 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177070 OK ( 10.37 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401488 OK ( 4.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-diag (22 of 261) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-tddfpt-2 (36 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071193 OK ( 30.06 sec) ice.inp -46.31849039724636 OK ( 7.58 sec) ice2.inp -46.30633640910415 OK ( 18.84 sec) Ru_geo.inp -7.01246011344143 OK ( 11.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/xTB/regtest-5 (27 of 261) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-tddfpt-3 (37 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360946890 OK ( 18.28 sec) H2O_H2_pbe_mp2.inp -18.317851232517512 OK ( 18.32 sec) H2O_H2_pbe_rpa_restart.inp -18.361085678187425 OK ( 6.38 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805935077 OK ( 34.88 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711923 OK ( 6.18 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558186 OK ( 6.18 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244877 OK ( 10.20 sec) H2O_H2_pbe_grid.inp -18.324624974105568 OK ( 16.11 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387299 OK ( 5.30 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378218 OK ( 5.53 sec) H_H_given_embed.inp -0.490806789474798 OK ( 2.27 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164315 OK ( 26.40 sec) H2O_H2_pbe_FAB.inp -18.382658542703808 OK ( 25.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-embed (17 of 261) done in 189.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-p-efield (38 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106034669 OK ( 8.94 sec) H2O_grad_gpw.inp -16.990049412166524 OK ( 9.08 sec) H2_H2_no_freeHFX.inp -2.307711033963850 OK ( 4.54 sec) O2_dyn.inp -31.519148246527070 OK ( 6.39 sec) O2_dyn_mme.inp 0.50585576 OK ( 10.99 sec) CH_dyn_screen.inp -5.700371246970316 OK ( 9.40 sec) MOM_MP2_geoopt.inp -13.969020177636965 OK ( 8.61 sec) H2O_MD_mme.inp -17.056807611794614 OK ( 11.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-mp2-grad (33 of 261) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-mp2-stress (39 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 7.02 sec) ch2o_t2.inp 0.241502E+00 OK ( 10.46 sec) ch2o_t3.inp 0.183087E+00 OK ( 5.57 sec) ch2o_t4.inp 0.241502E+00 OK ( 3.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-tddfpt-3 (37 of 261) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ri-rpa (40 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 11.58 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 10.95 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 17.65 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 13.31 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 14.38 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 11.39 sec) no_pbe_uks_d_tddfpt.inp 0.27363 OK ( 7.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-tddfpt-2 (36 of 261) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-kg (41 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50950697E+00 OK ( 7.44 sec) H2O_stress_numdiag_mme.inp 7.69446723E-02 OK ( 7.45 sec) H2_stress_num.inp -3.92969741E+00 OK ( 12.41 sec) H2_stress_num_mme.inp -1.10026732E+00 OK ( 7.57 sec) CH3_stress_an.inp 1.66383002E+01 OK ( 8.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-ec (42 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376186 OK ( 4.68 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243820 OK ( 3.98 sec) RI_RPA_CH3.inp -7.415612316027355 OK ( 5.12 sec) RI_RPA_H2O_SYRK.inp -17.145691221376197 OK ( 4.68 sec) RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 2.14 sec) RI_RPA_H2O_minimax.inp -17.145691263471388 OK ( 4.00 sec) RI_RPA_H2O_PBE0.inp -17.122863632433702 OK ( 5.22 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055678 OK ( 7.00 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745185 OK ( 2.43 sec) RI_RPA_H2O_svd.inp -17.145632690184996 OK ( 4.42 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845526 OK ( 3.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ri-rpa (40 of 261) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-4 (43 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 33.99 sec) Ar_2.inp -1055.79170847233013 OK ( 2.36 sec) Ar_3.inp -1055.30526447111015 OK ( 2.40 sec) Al_1_4.inp -8.27931596226237 OK ( 12.60 sec) H_sym.inp - OK ( 1.00 sec) cc1.inp -45.64761389790393 OK ( 13.40 sec) cc2.inp -46.03625569798438 OK ( 14.22 sec) C_bs.inp -11.26359819446578 OK ( 1.33 sec) C_band1.inp -45.08915810850320 OK ( 5.04 sec) C_band2.inp -45.08915810850319 OK ( 4.67 sec) C_band3.inp -45.08903830920735 OK ( 5.48 sec) ccn1.inp 12.8455 OK ( 4.30 sec) ccn2.inp 12.8456 OK ( 6.61 sec) ccn3.inp 3.7586 OK ( 2.12 sec) ccn4.inp 3.7586 OK ( 3.94 sec) cc2_lri.inp -55.63725192109914 OK ( 9.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-kp-2 (34 of 261) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-8 (44 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-kg H2_MD.inp -3.154884784923418 OK ( 7.18 sec) H2_MD-2.inp -3.154887192002079 OK ( 5.62 sec) H2_MD-3.inp -2.128219662761050 OK ( 3.90 sec) H2-libxc.inp -3.045353063882907 OK ( 0.47 sec) H2-libxc-ot.inp -3.045353063674067 OK ( 1.74 sec) H2-libxc-diag.inp -3.045353063886812 OK ( 0.83 sec) geo-phase-1.inp -2.229629661180997 OK ( 9.39 sec) geo-phase-2.inp - OK ( 0.10 sec) H2_KG-1.inp -3.085715087444293 OK ( 0.53 sec) H2_KG-2.inp -3.226998202892382 OK ( 1.92 sec) H2_H2O-xcLC.inp -18.143825548681015 OK ( 0.80 sec) H2_H2O-xcLLP.inp -18.143534965542084 OK ( 0.80 sec) H2_H2O-xcPW86.inp -18.143043341041842 OK ( 0.83 sec) H2_H2O-xcPW91.inp -18.142668217740216 OK ( 0.79 sec) H2_H2O-xcT92.inp -18.143724635395117 OK ( 0.76 sec) H2_H2O_ks.inp -18.130229623675405 OK ( 1.49 sec) H2_H2O_lsks.inp -18.130225855669195 OK ( 1.23 sec) H2-none.inp -3.359680061924451 OK ( 1.29 sec) H2_H2O-vdW.inp -18.149003391709385 OK ( 0.90 sec) H2_H2O-lri.inp 0.00011458 OK ( 3.69 sec) H2_H2O-kglri.inp -18.315743015114787 OK ( 3.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-kg (41 of 261) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-2-3 (45 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860811 OK ( 1.66 sec) H2O-field-gopt-lsd.inp -16.84348812829900 OK ( 3.05 sec) H2O-field.inp -15.90320150373301 OK ( 0.45 sec) H2O-field-lsd.inp -15.92914916395197 OK ( 0.77 sec) HF-field.inp -24.70767796237096 OK ( 3.59 sec) HF-field-gopt.inp -24.70292863028891 OK ( 10.63 sec) HF-field-debug.inp - OK ( 18.17 sec) HF-dfilter-debug.inp - OK ( 9.98 sec) HF-dfield-gopt.inp -24.70417205608729 OK ( 7.91 sec) HF-dfield.inp -24.70404339826424 OK ( 3.93 sec) HF-dfield-debug.inp - OK ( 16.69 sec) HF-loc-field.inp -24.70412191165741 OK ( 3.70 sec) HF-loc-field-gopt.inp -24.72100063320891 OK ( 11.00 sec) HF-loc-field-debug.inp - OK ( 8.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-p-efield (38 of 261) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-sccs-3 (46 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812329233 OK ( 1.06 sec) H2O_pao_exp.inp -17.202700832968361 OK ( 9.62 sec) H2O_pao_fock.inp -17.202700809208736 OK ( 22.11 sec) H2O_pao_rotinv.inp -17.202692126955419 OK ( 51.20 sec) H2O_pao_eq_prim.inp -17.202700829854848 OK ( 0.45 sec) H2O_pao_gth.inp -17.202684748187735 OK ( 22.56 sec) H2O_pao_exp_cluster.inp -17.202700830167235 OK ( 0.76 sec) H2O_pao_exp_cluster_sp.inp -17.202700550620250 OK ( 0.54 sec) H2O_pao_exp_sp.inp -17.202700469906393 OK ( 0.49 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 19.19 sec) H2O_pao_exp_hybrid.inp -17.202700830087196 OK ( 3.67 sec) H2O_pao_fock_hybrid.inp -17.202700806801626 OK ( 5.93 sec) H2O_pao_rotinv_hybrid.inp -17.202694072077165 OK ( 16.40 sec) H2O_pao_gth_hybrid.inp -17.202681595947638 OK ( 2.11 sec) H2O_ref2.inp -17.202822380856812 OK ( 0.95 sec) H2O_pao_rotinv_restart.inp -17.202811347234750 OK ( 0.99 sec) H2O_pao_check_grad.inp - OK ( 10.24 sec) H2O_pao_mixing.inp -17.204697953018275 OK ( 9.54 sec) H2O_pao_minimal.inp -17.140031230471738 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-pao-2 (35 of 261) done in 189.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-5 (47 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048718 OK ( 6.78 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110424 OK ( 8.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-hfx (48 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153533 OK ( 0.84 sec) H2_H2O_ec.inp -18.464108628179197 OK ( 2.01 sec) H2_H2O_ecprim.inp -18.407102543305751 OK ( 1.87 sec) 2H2O_ecmao.inp -34.083890171069193 OK ( 6.66 sec) 2H2O_ecmao2.inp -34.502458683334090 OK ( 66.11 sec) H2O_ec.inp -17.262953794247256 OK ( 1.41 sec) HF_ec_dipole.inp -24.891706036835405 OK ( 3.15 sec) HF_ec_field.inp -24.890870603139536 OK ( 3.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ec (42 of 261) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hfx-2 (49 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.31 sec) si8_broy_stm.inp -30.92831595126391 OK ( 1.75 sec) si8_broy_wc.inp 1902.3467496229 OK ( 1.52 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 3.03 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 2.61 sec) si8_broy_dav_t300.inp -30.97124289408220 OK ( 1.69 sec) si8_broy_dav_t300_r.inp -31.06536104796961 OK ( 2.42 sec) si8_broy_dav_t5000_r.inp -31.15851464127493 OK ( 1.66 sec) si8_broy_dav_t300_lsd.inp -30.97300207097182 OK ( 2.90 sec) si8_broy_std_md.inp -31.06548770703521 OK ( 3.90 sec) si8_broy_dav_md.inp -31.07283550686694 OK ( 4.12 sec) si8_broy_davsparse_md.inp -31.06607603274086 OK ( 3.87 sec) si8_broy_ch.inp -30.95911274385515 OK ( 2.60 sec) mao_1.inp -34.30168601758660 OK ( 6.85 sec) mao_2.inp -34.30168601758638 OK ( 7.23 sec) mao_3.inp -34.30168601758664 OK ( 7.32 sec) mao_4.inp -16.76483187199726 OK ( 7.88 sec) mao_5.inp -17.15424637321077 OK ( 2.17 sec) local_energy.inp -34.30165995965494 OK ( 2.74 sec) local_stress.inp -31.06560242697208 OK ( 5.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-8 (44 of 261) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-7-1 (50 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379992 OK ( 1.04 sec) H2O-sl.inp -16.68704759379985 OK ( 1.67 sec) H2O-lsd-c.inp -16.68704759379992 OK ( 1.08 sec) H2O-lsd-sl.inp -16.68704759379986 OK ( 1.70 sec) H2O-lsd-c_ic.inp -16.68704759379991 OK ( 1.09 sec) H2O-lsd-sl_ic.inp -16.68704759379985 OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-mom-2 (51 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 40.14 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 34.71 sec) w512_pint_nose.inp 9.5780711530209732 OK ( 2.34 sec) w512_pint_gle.inp -3.5646497002022373 OK ( 3.02 sec) w512_pint_pile.inp 3.1079980573534076 OK ( 3.31 sec) w512_pint_piglet.inp 218.99114652708724 OK ( 28.95 sec) w512_pint_qtb_fp0.inp 3.1097152626527627 OK ( 4.55 sec) w512_pint_qtb_fp1.inp 3.1102704018032439 OK ( 4.37 sec) w512_pint_qtb_fp1-1.restart 8.5170440538051366 OK ( 4.79 sec) centroid_velocity_init.inp 0.32999751991202320 OK ( 0.42 sec) he32_density.inp -2.1415575929544192E-005 OK ( 3.31 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 27.84 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 10.09 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 23.69 sec) water-in-helium-striding.inp 9.2149634888322535E-002 OK ( 24.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Pimd/regtest-2 (32 of 261) done in 237.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gw (52 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650718 OK ( 1.43 sec) si8_kerker.inp -31.15224294859118 OK ( 1.52 sec) si8_pulay.inp -31.16058546019462 OK ( 1.57 sec) si8_broy.inp -31.14863007620939 OK ( 1.47 sec) si8_pulay_md.inp -31.16148751713640 OK ( 5.84 sec) si8_pulay_skip.inp -31.16145405092691 OK ( 2.48 sec) si8_pulay_reduce.inp -31.16058546019449 OK ( 1.50 sec) si8_pulay_restore.inp -31.16058546019448 OK ( 1.58 sec) si8_pulay_inverse.inp -31.16058546019455 OK ( 1.39 sec) si8_pulay_inv_dbcsr.inp -31.16058546018996 OK ( 1.49 sec) si8_pulay_off.inp -33.01431207828369 OK ( 1.57 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986723 OK ( 1.56 sec) si8_pulay_mocubes.inp -31.16058546019454 OK ( 1.43 sec) si7c_kerker_test4.inp -32.89092890929142 OK ( 1.70 sec) si7c_kerker_test4_nopmix.inp -32.96309487122832 OK ( 1.84 sec) si7c_pulay_gapw.inp -32.83710556026531 OK ( 2.57 sec) si7c_broy_gapw.inp -32.76991775845825 OK ( 2.60 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208424 OK ( 3.19 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739005 OK ( 0.74 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873961 OK ( 3.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-5 (47 of 261) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-rel (53 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 3.14 sec) hcn_ts_r.inp 0.0841824075 OK ( 3.51 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 2.81 sec) hcn_ts_fix_e.inp -0.0641025104 OK ( 6.71 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 7.10 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 6.50 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 6.69 sec) hcn_md.inp -16.50121471895413 OK ( 4.93 sec) hcn_meta_coord.inp -16.65113632013794 OK ( 5.51 sec) hcn_meta_chaincoord.inp -16.64019903493703 OK ( 4.91 sec) hcn_meta_chaincoord_kind.inp -16.64019903493703 OK ( 5.17 sec) H2O_meta_pop.inp -17.15519748018610 OK ( 4.37 sec) H2O_meta_langevin.inp -17.16840572797888 OK ( 5.19 sec) Au13ico_mtd.inp -433.32355790137342 OK ( 6.02 sec) Au12_rmsd_AB_mtd.inp -397.79481882174241 OK ( 4.80 sec) Au12_rmsd_A_mtd.inp -397.77606915973251 OK ( 4.83 sec) H2O-tpss_lsd.inp -34.34058398103719 OK ( 2.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-2-3 (45 of 261) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-admm-qps (54 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886802 OK ( 0.75 sec) H2O-6.inp -17.14603641519600 OK ( 0.31 sec) H2-geo-1.inp -0.58531808517036 OK ( 0.45 sec) H2-geo-2.inp -1.12365243716354 OK ( 1.56 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.31 sec) H2-geo-4.inp -1.09108573600838 OK ( 3.33 sec) H2-geo-5.inp -1.15154865139495 OK ( 9.28 sec) Cu.inp -64.51883502594856 OK ( 0.70 sec) H2O-debug-1.inp -8.12084591824420 OK ( 1.72 sec) H2O-debug-2.inp -16.00183627257293 OK ( 0.87 sec) H2O-debug-3.inp -15.74262975093193 OK ( 0.62 sec) H2O-debug-4.inp -15.74262975093193 OK ( 0.81 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 3.55 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 7.00 sec) H2O-debug-7.inp -34.01122049555055 OK ( 6.06 sec) C2H4-meta.inp -14.34735860769571 OK ( 0.71 sec) test-pdb.inp -115.77996962516325 OK ( 1.65 sec) H2O+SC.inp - OK ( 1.11 sec) spin_restraint.inp -4.63868802467528 OK ( 2.20 sec) H2O-meta_g.inp -17.16168353866058 OK ( 2.91 sec) H2O-meta_hydro.inp -77.65379785769247 OK ( 2.56 sec) H2O-7.inp -17.14737299451048 OK ( 1.10 sec) H2O_wavelet_free.inp -16.59417144640718 OK ( 0.76 sec) H2O_wavelet_free2.inp -16.58217277110943 OK ( 0.74 sec) H2O_wavelet_XZ.inp -16.58705134722980 OK ( 0.69 sec) NO2-EFG-1.inp 0.2895206349786505E+00 OK ( 0.58 sec) H2O-8.inp -16.99998002342146 OK ( 0.64 sec) H2O-9.inp -17.16151288984378 OK ( 3.42 sec) H.inp -0.40345508311901 OK ( 0.65 sec) basis_none_1.inp -17.10569678759942 OK ( 9.37 sec) basis_none_2.inp -17.11076726695887 OK ( 7.57 sec) cell-1.inp -21.0495583581 OK ( 0.54 sec) cell-2.inp -21.0496558677 OK ( 0.52 sec) He3_multi_ddapc.inp -7.33496694474609 OK ( 1.18 sec) N.inp -9.66927782045851 OK ( 0.44 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.44 sec) h2o-otdiag.inp -17.09951347030706 OK ( 2.67 sec) h2o-diag.inp -16.10105776251689 OK ( 0.26 sec) h2o-diag-sub.inp -17.10796281427774 OK ( 0.60 sec) h2o-otdiag-lsd.inp -12.43939517338378 OK ( 2.97 sec) H2O-extpot.inp -17.140002715568983 OK ( 3.17 sec) H-extpot.inp 0.367583149161544 OK ( 1.30 sec) H2O-analytic_vee.inp -17.165089831918642 OK ( 5.01 sec) H2O-read_cube.inp -17.165069594404653 OK ( 2.27 sec) 2H2O_meta_welltemp.inp -34.16302155139743 OK ( 1.85 sec) ND3_meta_welltemp.inp -11.80921591725154 OK ( 1.06 sec) H2O-gapw.inp -17.13880431623735 OK ( 1.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-4 (43 of 261) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-sccs-1 (55 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.14 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.17 sec) h2o_pint_qs_nve.inp -17.137404051037066 OK ( 4.39 sec) h2o_pint_qs_nose.inp -17.129537082566632 OK ( 4.09 sec) h2o_pint_qs_nose_restart.inp -17.129536882732705 OK ( 4.61 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.13 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.10 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.14 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.12 sec) he32_only.inp -2.1415575929544192E-005 OK ( 51.80 sec) he32_only_restart.inp -1.4377236656991897E-005 OK ( 46.61 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 40.01 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 45.73 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 42.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Pimd/regtest-1 (31 of 261) done in 278.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-kp-1 (56 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408234 OK ( 7.45 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606653 OK ( 9.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-kp-3 (57 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564395 OK ( 2.83 sec) evGW_H2O_PBE.inp -17.052437673829221 OK ( 2.80 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855189181 OK ( 6.10 sec) evGW_OH_PBE.inp -16.414920515678499 OK ( 3.80 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185083643 OK ( 2.07 sec) G0W0_H2O_PBE_periodic.inp -17.144843116488566 OK ( 9.71 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 1.53 sec) evGW_OH_PBE_svd.inp -16.452864482221688 OK ( 3.59 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671316036 OK ( 2.14 sec) scGW0_H2O_PBE.inp -17.118441200805595 OK ( 2.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gw (52 of 261) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-slab (58 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-kp-3 cc1.inp -45.38964266770496 OK ( 15.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/ATOM/regtest-pseudo (59 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499794 OK ( 10.39 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505699 OK ( 10.86 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146384 OK ( 14.41 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349952 OK ( 19.23 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153635 OK ( 15.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-mom-2 (51 of 261) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/DFTB/regtest-scc (60 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089181 OK ( 1.51 sec) H2O-hfx-2.inp -75.88215405089178 OK ( 1.51 sec) H2O-hfx-3.inp -75.90339016479552 OK ( 1.62 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.29 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 5.15 sec) H2O_pw.inp -3.7204188635 OK ( 2.50 sec) 4H2O-disk.inp -301.75610704464907 OK ( 3.50 sec) 4H2O-mix-disk-ram.inp -301.75610704464918 OK ( 3.43 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704464896 OK ( 6.99 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 12.65 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 8.89 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 9.23 sec) H2O-hfx-atprop.inp -16.95511512921414 OK ( 2.06 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.78 sec) H2O-hfx-ls-rtp.inp -16.83980778496808 OK ( 5.48 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496808 OK ( 5.50 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 8.54 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 10.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hfx (48 of 261) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/DFTB/regtest-scc-2 (61 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.08 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.21 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.27 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 1.61 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 1.80 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 1.26 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 1.34 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 1.23 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.12 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.29 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.28 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.56 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.15 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.60 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.55 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.52 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.30 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.23 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 1.43 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 1.25 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 1.50 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 1.55 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 1.97 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.25 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.26 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.28 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.28 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.20 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.39 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 1.53 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 1.51 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 1.59 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 1.57 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 1.59 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 1.51 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 2.66 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 2.99 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 3.16 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 3.23 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 2.21 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 5.17 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 2.11 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 1.89 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.66 sec) UO2-4x4x4-core-shell-debug.inp 0.0000023137 OK ( 1.09 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 0.73 sec) UO2-4x4x4-autofit.inp -948.240950199921372 OK ( 0.82 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.17 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.27 sec) UO2-2x2x2-coord-0.inp -77.461096471996328 OK ( 0.17 sec) UO2-2x2x2-coord-1.inp -77.461096471996328 OK ( 0.18 sec) UO2-2x2x2-coord-2.inp -77.461096471996441 OK ( 0.19 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.16 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422846 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-7-1 (50 of 261) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-3 (62 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-rel h2o-1.inp -75.93975427734760 OK ( 3.42 sec) h2o-2.inp -75.93978939363201 OK ( 3.53 sec) h2o-3.inp -75.94409355519082 OK ( 11.64 sec) h2o-4.inp -75.95928404002989 OK ( 13.46 sec) h2o-5.inp -75.51398967205741 OK ( 11.36 sec) Hg_rel.inp -19596.66535612300140 OK ( 23.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-rel (53 of 261) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ot (63 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 8.83 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 8.64 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 8.38 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 8.04 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 7.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-slab (58 of 261) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-1 (64 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083895255 OK ( 5.91 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083460369 OK ( 17.44 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 2.39 sec) H2O-ADMMS.inp -16.85334183947310 OK ( 3.10 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905325 OK ( 21.28 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257321 OK ( 28.80 sec) O2-triplett-ADMMS.inp -31.21968910671085 OK ( 4.37 sec) H2O-ADMMS-OPTX.inp -16.85655784132825 OK ( 2.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-admm-qps (54 of 261) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ps-implicit-2-1 (65 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-kp-1 c_1.inp -45.10384660417719 OK ( 4.88 sec) c_2.inp -45.68042106170506 OK ( 11.14 sec) c_3.inp -45.66762356227670 OK ( 6.16 sec) c_4.inp -45.66762356227670 OK ( 6.08 sec) c_5.inp -46.02680478900014 OK ( 3.12 sec) c_6.inp -45.65758013574254 OK ( 3.12 sec) c_gapw.inp -302.06260709151650 OK ( 6.50 sec) c_gapwxc.inp -45.66746891705024 OK ( 6.07 sec) cn_1.inp -49.27303752713981 OK ( 7.37 sec) c_dos.inp -45.65699752126633 OK ( 18.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-kp-1 (56 of 261) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-rtp-3 (66 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.82 sec) base2.inp -4.08611630192435 OK ( 5.76 sec) base3.inp -4.08519715577319 OK ( 9.76 sec) str1.inp -4.08612900850098 OK ( 4.50 sec) str2.inp -32.67544573650539 OK ( 26.62 sec) str3.inp -4.08521550626912 OK ( 26.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/DFTB/regtest-scc-2 (61 of 261) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-dft-vdw-corr-3 (67 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395055 OK ( 0.45 sec) NO2_lsd.inp -41.80953286582599 OK ( 1.12 sec) Ar-2.inp -21.04944231395055 OK ( 0.45 sec) Ar-3.inp -21.04610871679238 OK ( 0.31 sec) H2O_tddfpt.inp - OK ( 3.43 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 5.57 sec) Ar-4.inp -21.02354170107186 OK ( 0.91 sec) Ar-5.inp -20.99356122928000 OK ( 0.42 sec) pyridine.inp -57.88808976772818 OK ( 0.99 sec) Ar-12.inp -20.98454527375586 OK ( 0.15 sec) Ar-6.inp -63.10192148105190 OK ( 0.28 sec) Ar-7.inp -63.10192148105186 OK ( 0.31 sec) Ar-8.inp -63.10192148105186 OK ( 0.34 sec) Ar-9.inp -63.29915444324034 OK ( 0.46 sec) Ar-10.inp -63.29916456439324 OK ( 0.35 sec) Ar-11.inp -63.29916456439324 OK ( 0.43 sec) Ar-13.inp -21.19887770475341 OK ( 1.15 sec) K2.inp -0.37652979317666 OK ( 0.68 sec) H2.inp -1.06345574964568 OK ( 0.21 sec) H2O-geoopt.inp -17.15265559026891 OK ( 1.17 sec) H2O-fixed.inp -17.15247383327702 OK ( 1.13 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.43 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.40 sec) H2-inpp.inp - OK ( 0.26 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.30 sec) core_pp_1.inp -17.06757316686474 OK ( 0.23 sec) core_pp_2.inp -16.52445511182576 OK ( 0.33 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.09 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.30 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.27 sec) H2O-none.inp -17.64549062000258 OK ( 0.24 sec) H2O-noheader.inp -17.64549062000258 OK ( 0.23 sec) h4.t1.inp -2.09271001057907 OK ( 0.27 sec) h4.t2.inp -1.16908577343929 OK ( 0.29 sec) h4.t3.inp -2.02728809228922 OK ( 0.30 sec) h4.t4.inp 2.20545334174384 OK ( 0.28 sec) h4.t5.inp -2.09271001057907 OK ( 0.23 sec) h2.t1.inp -1.13667556232085 OK ( 3.13 sec) h2.t2.inp -1.13667556232085 OK ( 3.25 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 10.63 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.48 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.45 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.47 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.48 sec) Ne_debug.inp -34.33457110264322 OK ( 2.52 sec) ghost_md.inp 0.00000000000000 OK ( 1.43 sec) hf.inp -19.51410572395337 OK ( 0.23 sec) He_PBE.inp -1.14398524502663 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/Fist/regtest-opt (68 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.40 sec) H+.TI.inp 0.01842623370778 OK ( 0.43 sec) He2H-.inp -0.64219584509882 OK ( 0.34 sec) H+-bloechl.inp 0.01842328533408 OK ( 0.32 sec) He2H-bloechl-md.inp -0.53855807719323 OK ( 0.61 sec) He2H-bloechl.inp -0.33998448719932 OK ( 0.32 sec) H2O-bloechl.inp -17.15579833528762 OK ( 1.66 sec) H2O-bloechl-Spl.inp -17.15578542650505 OK ( 1.68 sec) H2O-bloechl-restraint.inp -17.14839328265918 OK ( 1.86 sec) CN.inp 0.751382 OK ( 0.34 sec) rsgrid-dist-1.inp -1.71460241038275 OK ( 1.18 sec) 2H2O_bsse.inp -0.000221 OK ( 1.07 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.70 sec) 3H2O_bsse.inp -1.271011 OK ( 2.46 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.67 sec) OH-H2O-bsse.inp -0.112213 OK ( 4.72 sec) H2O-langevin-1.inp -17.14549194468292 OK ( 0.70 sec) H2O-langevin-2.inp -17.14566019286766 OK ( 0.54 sec) H2O-ref-1.inp -17.14023455320298 OK ( 0.75 sec) H2O-ref-2.inp -17.14023455845740 OK ( 0.51 sec) H2O-ata.inp -17.14619634278897 OK ( 0.67 sec) CN-lowdin.inp 1.000000 OK ( 0.32 sec) H-ROKS.inp -0.47437344093798 OK ( 0.55 sec) N-ROKS.inp -9.72861898224368 OK ( 0.67 sec) O2-ROKS.inp -31.86289250218323 OK ( 1.83 sec) H+solv1.inp -0.10460403923644 OK ( 1.38 sec) H2O-solv.inp -14.76967241543254 OK ( 1.64 sec) H2O-solv2.inp -14.76967241543253 OK ( 1.45 sec) H2O-xc_none.inp -13.34544293762804 OK ( 1.28 sec) dynamics.inp -15.53408184323925 OK ( 0.29 sec) CH3OH.inp - OK ( 0.39 sec) rsgrid-dist-2.inp -17.15330028606828 OK ( 1.26 sec) rsgrid-dist-3.inp -16.47649111001163 OK ( 1.90 sec) dynamics-2.inp -17.19699427513619 OK ( 1.45 sec) ghost_overlap.inp -17.10554013359496 OK ( 1.07 sec) ghost_overlap_vdw.inp -17.10561530430223 OK ( 1.25 sec) NO2-mulliken.inp 1.000000 OK ( 1.44 sec) NO2-lowdin.inp 1.000000 OK ( 1.53 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053503 OK ( 0.64 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242800 OK ( 3.54 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577858 OK ( 15.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-hfx-block (69 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672849 OK ( 20.80 sec) H2plus2_implicit_md.inp -0.480570779548886 OK ( 14.72 sec) Hplus_dbl_cstr_md.inp -0.240556884153806 OK ( 7.98 sec) H2O_dbl_cstr_otcg.inp -17.21985837788628 OK ( 8.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-ls-rtp (70 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 0.29 sec) C2H4.inp -13.40449179131761 OK ( 1.34 sec) He2_ddapc_constraint.inp -5.12409717641071 OK ( 1.89 sec) He2_ddapc_constraint-2.inp -45.93910486905128 OK ( 1.91 sec) He2_ddapc_constraint-3.inp -6.83736408140742 OK ( 2.31 sec) He2_none.inp -5.14307655580282 OK ( 1.10 sec) He2_none_full_all.inp -5.14633419449012 OK ( 2.29 sec) He2_none_full_single.inp -5.14635296460522 OK ( 2.08 sec) He2_none_full_inverse.inp -5.14635321474904 OK ( 2.12 sec) He2_lumos.inp - OK ( 6.99 sec) H2O-geo-ot-evals.inp -16.79779859561378 OK ( 0.82 sec) H2O-geo-ot-mols.inp -33.56384349081995 OK ( 1.36 sec) H2O-geo-ot-pdos.inp -17.11010057083336 OK ( 3.02 sec) H2O-geo-pdos.inp -17.11090886162131 OK ( 2.40 sec) H2O-geo-pdos_comp.inp -17.11090886166297 OK ( 4.32 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083330 OK ( 4.98 sec) H2O-geo-pdos_comp_list.inp -17.11090886166296 OK ( 4.60 sec) H2O-geo-ot-lumo-all.inp -17.08951226957501 OK ( 3.33 sec) sic_ddapc_rt.inp -13.49756236388095 OK ( 0.93 sec) He2_ddapc_constraint-4.inp -5.11306984458330 OK ( 1.99 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 7.65 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 4.13 sec) sic_energy.inp -16.68885651353146 OK ( 0.38 sec) C2H4-elf.inp -13.40989428421623 OK ( 0.81 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.22 sec) He_a_xz.inp -2.79892418663782 OK ( 0.21 sec) He_a_yz.inp -2.79892418663782 OK ( 0.19 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 ( 0.20 sec) He_a_z.inp -2.79892988624903 OK ( 0.20 sec) H2O-geo-dos-1.inp -17.11090886164502 OK ( 1.98 sec) H2O-geo-dos-2.inp -17.11090886164502 OK ( 1.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ot (63 of 261) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/SE/regtest-force-mixing (71 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.31 sec) ch2o-2.inp -5.75087368892706 OK ( 0.11 sec) ch2o-3.inp -5.75463060809440 OK ( 0.44 sec) H+.inp 0.23499952945092 OK ( 0.43 sec) ch2o-4.inp -5.75087369849490 OK ( 0.36 sec) ch2o-5.inp -5.75463063389103 OK ( 1.23 sec) ch2o.inp -5.75087391751537 OK ( 0.11 sec) ch2o-r.inp -5.75087391754637 OK ( 0.09 sec) ch2o-p.inp -5.75087391754637 OK ( 0.11 sec) co.inp -5.04980895105760 OK ( 0.07 sec) h2o-1.inp -130.55701160134805 OK ( 1.80 sec) h2o-2.inp -130.54671457543003 OK ( 1.39 sec) h2o-3.inp -130.53135445145833 OK ( 1.66 sec) h2o-4.inp -130.55701202522695 OK ( 1.76 sec) h2o.inp -130.41378131485652 OK ( 0.90 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.98 sec) ch2o-ot1.inp -5.75817760657271 OK ( 0.19 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.17 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.16 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.19 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.13 sec) h2o-5.inp -130.55701160134805 OK ( 2.12 sec) test-lsd.inp -5.75878702495210 OK ( 0.85 sec) fa_atprop.inp -5.75463073188988 OK ( 0.26 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.12 sec) h2o_atprop.inp -130.55609411129296 OK ( 5.70 sec) h2o_md.inp -130.43511524968505 OK ( 3.53 sec) h2o_emd.inp -4.06522754234820 OK ( 2.78 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.11 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 4.06 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.94 sec) h2o_hb_corr_2.inp -12.22963138587383 OK ( 2.22 sec) h2o_disp1.inp -130.41378131485652 OK ( 1.10 sec) h2o_disp2.inp -130.75835613183926 OK ( 1.16 sec) h2o_disp3.inp -130.76542984866680 OK ( 4.75 sec) h2o-6.inp -131.25337252595810 OK ( 4.48 sec) h2o-7.inp -131.26536755467666 OK ( 5.71 sec) h2o-atprop1.inp -130.77763634728424 OK ( 6.23 sec) h2o-atprop2.inp -131.68099550861831 OK ( 6.46 sec) h2o-atprop3.inp -131.33465894123026 OK ( 4.13 sec) c_kp1.inp -13.76936383448731 OK ( 7.33 sec) c_kp2.inp -13.76786043591555 OK ( 5.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/DFTB/regtest-scc (60 of 261) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-xc (72 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718460 OK ( 4.00 sec) wfn_mix_1.inp -16.04727679178580 OK ( 2.05 sec) wfn_mix_2.inp -17.19408422718461 OK ( 8.18 sec) wfn_mix_loc-0.inp -17.18852591875707 OK ( 5.99 sec) wfn_mix_loc-1.inp -16.86459883778906 OK ( 2.21 sec) wfn_mix_loc_mark-0.inp -17.18852591875708 OK ( 6.79 sec) wfn_mix_loc_mark-1.inp -16.75084004876586 OK ( 1.38 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 4.53 sec) H2O-delta-01.inp -16.81088193411485 OK ( 6.89 sec) H2O-delta-02.inp -17.17819891050899 OK ( 3.26 sec) H2O-delta-03.inp -16.81088185881686 OK ( 5.77 sec) H2O-delta-04.inp -17.17819854564585 OK ( 2.69 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 4.14 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 2.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-rtp-3 (66 of 261) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hfx-wfn-fitting (73 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227368 OK ( 8.63 sec) C-HF-q4-semi.inp 7.4532330693 OK ( 7.42 sec) C-rsPBE-q4-semi.inp 7.3738758799 OK ( 8.75 sec) C-rsPBE-q4-num.inp 7.3738760425 OK ( 2.81 sec) C-rsPBE-q4-num-herm.inp 7.3738759400 OK ( 2.23 sec) H-B3LYP-q1.inp 2.5428632075 OK ( 8.94 sec) O-B97-q6.inp 30.4819187963 OK ( 9.65 sec) O-PBE0-q6.inp 2055.4452088199 OK ( 19.71 sec) O_KG.inp 0.9385716530E-01 OK ( 0.05 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.08 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.34 sec) C_nlcc_3.inp 21.5213486315 OK ( 6.10 sec) C_nlcc_4.inp 1463.9352691584 OK ( 34.33 sec) upf1.inp -5.352864657647 OK ( 0.44 sec) upf2.inp -5.363886120382 OK ( 0.41 sec) ecp1.inp -5.362932801635 OK ( 0.06 sec) ecp2.inp -5.362932801635 OK ( 0.07 sec) ecp3.inp -14.882766372377 OK ( 0.10 sec) C_basis1.inp -37.747721651890 OK ( 0.27 sec) C_basis2.inp -37.728835366125 OK ( 0.04 sec) C_basis3.inp -13.923782735900 OK ( 0.25 sec) C_grb.inp -5.360945665362 OK ( 0.51 sec) Li_NLCC.inp 0.5527955347 OK ( 1.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/ATOM/regtest-pseudo (59 of 261) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-tddfpt (74 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.69 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.61 sec) NO_tddfpt-s-1.inp 0.348523E+00 OK ( 2.65 sec) NO_tddfpt-t-1.inp 0.362442E+00 OK ( 2.59 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 0.56 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 0.77 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 2.84 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 0.68 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 0.76 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 2.06 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 2.90 sec) H2O_tddfpt_NTO.inp 0.551598E+00 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-tddfpt (74 of 261) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-tddfpt-stda (75 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903298 OK ( 3.55 sec) argon06.inp -85.18920856558489 OK ( 1.72 sec) argon07.inp -85.02497817793925 OK ( 3.58 sec) argon08.inp -85.02306261372541 OK ( 3.64 sec) argon09.inp -85.02787775598858 OK ( 2.07 sec) argon10.inp -85.02786470427114 OK ( 2.13 sec) argon11.inp -84.67837136855221 OK ( 3.73 sec) argon12.inp -84.67843111945311 OK ( 4.94 sec) argon13.inp -84.81673425599585 OK ( 2.92 sec) argon14.inp -84.69943317947252 OK ( 1.92 sec) argon-beef.inp -42.46387625350552 OK ( 6.27 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.34 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.17 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 3.89 sec) dftd3bj_t4.inp -84.2983390350 OK ( 2.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-dft-vdw-corr-3 (67 of 261) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-libxc (76 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104419151 OK ( 8.29 sec) H2-block-02.inp -5.92585104419151 OK ( 7.79 sec) H2-block-03.inp -5.92585104419151 OK ( 8.47 sec) H2-block-04.inp -5.92585104419151 OK ( 8.00 sec) H2-block-05.inp -6.05772455352533 OK ( 1.95 sec) H2-block-06.inp -5.79943194410818 OK ( 13.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hfx-block (69 of 261) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ps-implicit-2-2 (77 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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 -1.15888443195058 OK ( 6.85 sec) 3H2_PBE.inp -0.79527067237622 OK ( 12.37 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 7.87 sec) 3H2_PBEsol.inp -0.77570074529878 OK ( 13.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-xc (72 of 261) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-1 (78 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055962 OK ( 3.19 sec) H2O-ls-emd-ewindow.inp 0.05293807927566 OK ( 2.62 sec) H2O-ls-emd-ngs.inp -17.02550719537817 OK ( 1.12 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 1.20 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 1.88 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641315 OK ( 0.63 sec) H2O-ls-emd-scf-restart.inp -17.08906866055962 OK ( 0.96 sec) H2O-ls-emd-mcweeny.inp -17.08906866055964 OK ( 2.75 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336595 OK ( 0.98 sec) emd-KG.inp -18.11820168769548 OK ( 1.83 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 1.86 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.53 sec) H2O-ls-emd-mixing.inp -17.08894042536468 OK ( 5.68 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816964 OK ( 33.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ls-rtp (70 of 261) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-6-2 (79 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543760 OK ( 0.38 sec) geo_opt_cg_2pnt.inp -35.282422123859689 OK ( 0.34 sec) geo_opt_cg_fit.inp -35.282422125840156 OK ( 0.77 sec) geo_opt_cg_gold.inp -35.282422125930736 OK ( 0.65 sec) geo_opt_lbfgs.inp -35.282422125160956 OK ( 0.25 sec) cell_opt_direct_bfgs.inp -35.644084205321676 OK ( 0.68 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340725 OK ( 0.94 sec) cell_opt_direct_cg_gold.inp -35.644084195146846 OK ( 1.82 sec) cell_opt_direct_lbfgs.inp -35.644084204244990 OK ( 0.38 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653614 OK ( 2.40 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152060628 OK ( 1.16 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938824 OK ( 2.77 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084199194573 OK ( 2.07 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084200372149 OK ( 0.81 sec) cs_geo_opt_bfgs.inp -34.165775691654964 OK ( 0.48 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241993 OK ( 0.35 sec) cs_geo_opt_cg_fit.inp -34.165775838192239 OK ( 1.01 sec) cs_geo_opt_cg_gold.inp -34.165775835825691 OK ( 1.02 sec) cs_geo_opt_lbfgs.inp -34.165775670048305 OK ( 0.20 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233498 OK ( 0.86 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 0.58 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578754 OK ( 1.93 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212157 OK ( 0.25 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 1.56 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395770041050 OK ( 0.76 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859455819 OK ( 1.54 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865569925 OK ( 1.19 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395802898159 OK ( 0.81 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266298 OK ( 0.52 sec) cell_sym_cubic.inp -129.122479132979038 OK ( 1.78 sec) cell_sym_hexagonal.inp -129.052065328889739 OK ( 2.11 sec) cell_sym_monoclinic.inp -129.286370342935442 OK ( 2.06 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702931015 OK ( 1.95 sec) cell_sym_none.inp -129.286370332521756 OK ( 1.90 sec) cell_sym_orthorhombic.inp -129.286369453598439 OK ( 1.80 sec) cell_sym_rhombohedral.inp -129.034371050830174 OK ( 1.63 sec) cell_sym_tetragonal_ab.inp -129.236924331995908 OK ( 1.69 sec) cell_sym_tetragonal_ac.inp -129.221951278838560 OK ( 1.72 sec) cell_sym_tetragonal_bc.inp -129.123186086822670 OK ( 1.58 sec) cell_sym_tetragonal.inp -129.236924318667718 OK ( 1.66 sec) cell_sym_triclinic.inp -129.286370196113239 OK ( 1.89 sec) cell_opt_constraint_none.inp -1210.562919202544890 OK ( 1.39 sec) cell_opt_constraint_xy.inp -1210.460826328489929 OK ( 1.21 sec) cell_opt_constraint_z.inp -1210.524637046907173 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-opt (68 of 261) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-12 (80 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071329 OK ( 6.93 sec) CH3-PBE0.inp -7.36936246287978 OK ( 5.26 sec) CH3-PBE0_TC.inp -7.35880126707155 OK ( 12.13 sec) CH4-HSE06.inp -8.07752172778816 OK ( 4.74 sec) CH4-HSE06_2.inp -8.07752172778817 OK ( 5.07 sec) CH4-HSE06_TC_2.inp -8.07752172778816 OK ( 8.06 sec) CH4-rsLDA.inp -8.07876568953495 OK ( 5.43 sec) CH4-PBE0.inp -8.07859057522784 OK ( 3.65 sec) CH4-PBE0_TC.inp -8.06493647354333 OK ( 7.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hfx-wfn-fitting (73 of 261) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-lvlshift (81 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 67.32 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 12.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/SE/regtest-force-mixing (71 of 261) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-plus_u (82 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 3.12 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 7.18 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 1.98 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.18 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.23 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 1.60 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 3.60 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 1.70 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 2.90 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 2.71 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.63 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 2.02 sec) water_xTB.inp 0.185374E+00 OK ( 6.48 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 6.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-tddfpt-stda (75 of 261) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ps-implicit-1-3 (83 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886796 OK ( 17.47 sec) H2O_mixed_periodic_planar.inp -17.23057683721451 OK ( 17.54 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192380 OK ( 9.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ps-implicit-2-2 (77 of 261) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-admm-4 (84 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581145 OK ( 2.92 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470402 OK ( 4.00 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455456 OK ( 3.57 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474714 OK ( 6.85 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581143 OK ( 2.56 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997488 OK ( 2.58 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455847 OK ( 6.35 sec) H2O-tpssx_libxc.inp -33.88300963208588 OK ( 1.18 sec) diamond_br89_libxc_uks.inp -11.06581614908337 OK ( 14.78 sec) diamond_br89_libxc.inp -11.06581614908337 OK ( 7.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-libxc (76 of 261) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/ATOM/regtest-1 (85 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249669 OK ( 5.57 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 6.01 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272435 OK ( 5.91 sec) si8_noort_broy_wc_direct_ene.inp 555.1771778188 OK ( 6.24 sec) si8_lsd_broy_stm.inp -30.92831595126390 OK ( 3.00 sec) si8_lsd_broy_wc_ene.inp 1440.4655685850 OK ( 2.21 sec) si8_lsd_broy_wc.inp 2032.3788474481 OK ( 2.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-gw-ic-model (86 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 2.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-almo-md (87 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205328623 OK ( 0.24 sec) H2O-qmmm-gauss-1.inp -16.70851092184132 OK ( 4.19 sec) H2O-qmmm-gauss-2.inp -16.86188849951850 OK ( 0.61 sec) H2O-qmmm-gauss-3.inp -16.83342020737121 OK ( 0.77 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.28 sec) H2O-qmmm-gauss-5.inp -16.86188849951851 OK ( 0.60 sec) H2O-qmmm-gauss-6.inp -16.78375982393304 OK ( 0.66 sec) H2O-qmmm-gauss-7.inp -16.89896479548539 OK ( 0.66 sec) H2O-qmmm-gauss-8.inp -16.87501328403042 OK ( 0.60 sec) H2O-qmmm-gauss-9.inp -16.69361998788292 OK ( 0.53 sec) H2O-qmmm-gauss-10.inp -16.76034008277386 OK ( 0.47 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.79 sec) H2O-qmmm-gauss-12.inp -16.85836829399368 OK ( 0.58 sec) H2O-qmmm-gauss-13.inp -16.67363982385494 OK ( 1.22 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 0.98 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 2.85 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.60 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.22 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.24 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 1.81 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.08 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134872 OK ( 10.43 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620361092 OK ( 13.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-1 (78 of 261) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-pao-1 (88 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223699 OK ( 4.80 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 4.97 sec) c2h2-gpw-off.inp -12.47387109223699 OK ( 4.79 sec) c2h2-gpw-off.inp 0.261219 OK ( 5.15 sec) c2h2-gpw-reduce.inp -12.47387109223699 OK ( 5.07 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 5.24 sec) c2h2-gpw-restore.inp -12.47387109223699 OK ( 4.95 sec) c2h2-gpw-restore.inp 0.261219 OK ( 4.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-lvlshift (81 of 261) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ri-mp2 (89 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142592 OK ( 1.25 sec) H2O-rks-otcg.inp 0.00810424619576 OK ( 1.79 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 1.33 sec) H2O-uks-otcg.inp 0.00708256745270 OK ( 2.83 sec) H2O-rks-diag-mulliken.inp 0.04016461164832 OK ( 1.28 sec) H2O-rks-otcg-mulliken.inp 0.04016161477692 OK ( 2.17 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 1.49 sec) H2O-uks-otcg-mulliken.inp 0.04340807277348 OK ( 2.35 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 0.65 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.25 sec) H2O-uks-diag-lowdin.inp 0.03279091877858 OK ( 0.93 sec) H2O-uks-otcg-lowdin.inp 0.03279099850599 OK ( 1.17 sec) H2O-rks-u_ramping.inp 0.04016157902009 OK ( 4.83 sec) H2O-uks-u_ramping.inp 0.04016672555754 OK ( 7.63 sec) H2O-rks-u_ramping_reset.inp 0.04016030372874 OK ( 5.81 sec) H2O-uks-u_ramping_reset.inp 0.04016518518590 OK ( 9.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-plus_u (82 of 261) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-almo-2 (90 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012412 OK ( 10.24 sec) Ar_mixed_planar.inp -21.07446762463986 OK ( 8.72 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739783 OK ( 1.55 sec) Ar_spatial_dep_dielec.inp -33.08869360710992 OK ( 6.74 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 19.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-nonortho (91 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 0.59 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 0.65 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.13 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.10 sec) water_massive.inp -0.643671130284E+01 OK ( 0.65 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 0.65 sec) acn-3.inp - OK ( 1.06 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.14 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.14 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.14 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.13 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.56 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.33 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.39 sec) test_pair.inp -0.138093943980071 OK ( 0.09 sec) test_ub1.inp 3.217393655177664 OK ( 0.02 sec) test_ub2.inp 2.580760859555949 OK ( 0.03 sec) mfi.inp 0.433855168086E+00 OK ( 1.03 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 0.67 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 0.58 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 0.69 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.18 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.18 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.41 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.39 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 0.61 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 0.64 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.82 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 0.78 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 0.83 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.81 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 0.78 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 0.64 sec) interface.inp -0.582242994901E+00 OK ( 0.09 sec) interface-2.inp - OK ( 0.08 sec) mfi_geo.inp 0.1229559807 OK ( 0.70 sec) mfi_geo2.inp 0.0119785072 OK ( 1.16 sec) mfi_geo3.inp 0.0000039863 OK ( 1.43 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.58 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.61 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.65 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.67 sec) argon_opt_cell.inp -0.1961397831 OK ( 12.65 sec) argon_opt_cell_ks.inp -0.1951755594 OK ( 10.19 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.99 sec) Si_tersoff.inp -4.9278652447 OK ( 2.02 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.37 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.42 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.11 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.11 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-12 (80 of 261) done in 74.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 3.53 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825144 OK ( 2.86 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541386 OK ( 3.02 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825144 OK ( 3.23 sec) MD-1.inp -8.09070010053858 OK ( 9.93 sec) MD-2_OT.inp -8.08815690682739 OK ( 10.44 sec) MD-2_no_OT.inp -8.08817594705226 OK ( 9.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-admm-4 (84 of 261) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gapw-4 (92 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/SE/regtest (93 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359914 OK ( 7.46 sec) almo-md-full-x-then-scf.inp -136.986095054991836 OK ( 11.40 sec) almo-md-no-aspc.inp -136.473484272129724 OK ( 3.96 sec) xalmo-scf-md.inp -136.705599283542256 OK ( 7.55 sec) almo-md.inp -136.622582484212444 OK ( 4.41 sec) almo-md-wannier.inp -136.473478973446731 OK ( 2.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/Fist/regtest-7-2 (94 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/ATOM/regtest-1 Ac.inp -24338.791030113985 OK ( 0.08 sec) Ag.inp -5315.691187428832 OK ( 0.41 sec) Al.inp -242.815232497784 OK ( 0.26 sec) Am.inp -30427.792798441697 OK ( 0.47 sec) Ar.inp -526.694446799817 OK ( 0.23 sec) As.inp -2260.822276847677 OK ( 0.35 sec) At.inp -21838.167125322638 OK ( 0.07 sec) Au.inp -19017.203789898129 OK ( 0.14 sec) Ba.inp -8135.267022793046 OK ( 0.12 sec) Be.inp -12.028666750855 OK ( 0.05 sec) Bi.inp -21538.492056252449 OK ( 0.53 sec) B.inp -24.642996122822 OK ( 0.27 sec) Bk.inp -29092.102935137100 OK ( 0.24 sec) Br.inp -2573.230344502088 OK ( 0.05 sec) Ca.inp -36.624348718726 OK ( 0.08 sec) Cd.inp -4755.162250522544 OK ( 0.03 sec) Ce.inp -7580.953295739572 OK ( 0.21 sec) Cf.inp -32945.088998310617 OK ( 0.10 sec) C.inp -37.800453482379 OK ( 0.22 sec) Cl.inp -12.014421996940 OK ( 0.08 sec) Cm.inp -32145.587504855070 OK ( 0.11 sec) Co.inp -1380.064008932945 OK ( 0.20 sec) Cr.inp -1048.280115347610 OK ( 0.23 sec) Cs.inp -7783.852858866960 OK ( 0.38 sec) Cu.inp -1660.947580362262 OK ( 0.42 sec) Dy.inp -12424.359254432256 OK ( 0.30 sec) Er.inp -13365.376348109578 OK ( 0.23 sec) Es.inp -28975.418149043038 OK ( 0.04 sec) Eu.inp -11038.900942216123 OK ( 0.29 sec) Fe.inp -1269.185907354047 OK ( 0.03 sec) F.inp -24.155930244393 OK ( 0.08 sec) Fm.inp -31274.345815344735 OK ( 0.26 sec) Fr.inp -24256.533496930115 OK ( 0.27 sec) Ga.inp -141.305136524845 OK ( 0.10 sec) Gd.inp -10382.687670791553 OK ( 0.22 sec) Ge.inp -2076.605271023543 OK ( 0.55 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084753 OK ( 0.14 sec) Hg.inp -18489.969415112231 OK ( 0.53 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656419 OK ( 0.28 sec) I.inp -6277.337937891361 OK ( 0.02 sec) In.inp -5742.002592064515 OK ( 0.33 sec) Ir.inp -16809.392853649337 OK ( 0.40 sec) K.inp -599.894767798057 OK ( 0.04 sec) Kr.inp -1202.238539503369 OK ( 0.08 sec) La.inp -8907.178393448123 OK ( 0.10 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558718 OK ( 0.16 sec) Lu.inp -13847.754838319983 OK ( 0.11 sec) Md.inp -32034.920390459127 OK ( 0.17 sec) Mg.inp -199.838235999810 OK ( 0.04 sec) Mn.inp -1148.426745992359 OK ( 0.19 sec) Mo.inp -7.280764062212 OK ( 0.08 sec) Na.inp -162.164361900050 OK ( 0.59 sec) Nb.inp -3788.706944734593 OK ( 0.18 sec) Nd.inp -9285.360557295480 OK ( 0.52 sec) Ne.inp -128.741292431383 OK ( 0.44 sec) Ni.inp -1507.584369129008 OK ( 0.43 sec) N.inp -54.324392743876 OK ( 0.09 sec) No.inp -32781.062987846948 OK ( 0.10 sec) Np.inp -26324.227023421819 OK ( 0.09 sec) O.inp -74.916452218172 OK ( 0.07 sec) Os.inp -16293.593739778915 OK ( 0.18 sec) Pa.inp -25009.637645804250 OK ( 0.19 sec) Pb.inp -19523.620036653549 OK ( 0.30 sec) Pd.inp -4937.941493761914 OK ( 0.40 sec) P.inp -341.025422074612 OK ( 0.67 sec) Pm.inp -9651.249736044889 OK ( 0.22 sec) Po.inp -20670.502303047517 OK ( 0.20 sec) Pr.inp -8895.969300207917 OK ( 0.11 sec) Pt.inp -16995.855824396462 OK ( 0.11 sec) Pu.inp -27028.459891878862 OK ( 0.42 sec) Ra.inp -14723.104398983764 OK ( 0.08 sec) Rb.inp -2936.319637163685 OK ( 0.31 sec) Re.inp -15779.783125021502 OK ( 0.11 sec) Rh.inp -4682.991529519679 OK ( 0.06 sec) Rn.inp -21819.776384259414 OK ( 0.57 sec) Ru.inp -4438.882360361496 OK ( 0.18 sec) Sb.inp -6310.230407621430 OK ( 0.18 sec) Sc.inp -758.665287388329 OK ( 0.17 sec) Se.inp -2401.120959563853 OK ( 0.29 sec) Si.inp -289.360567005379 OK ( 0.22 sec) S.inp -398.093297681922 OK ( 0.18 sec) Sm.inp -10038.122558654821 OK ( 0.33 sec) Sn.inp -6019.814831869666 OK ( 0.20 sec) Sr.inp -3129.388218546496 OK ( 0.14 sec) Ta.inp -14795.474901677404 OK ( 0.26 sec) Tb.inp -11229.649115708384 OK ( 0.15 sec) Tc.inp -4206.714144398871 OK ( 0.11 sec) Te.inp -6614.277191170418 OK ( 0.33 sec) Th.inp -24362.665311389956 OK ( 0.35 sec) Ti.inp -849.069869775762 OK ( 0.29 sec) Tl.inp -18964.980392422662 OK ( 0.13 sec) Tm.inp -12943.673231341221 OK ( 0.39 sec) U.inp -25598.130377186113 OK ( 0.73 sec) V.inp -941.660675122607 OK ( 0.06 sec) W.inp -15283.018032218426 OK ( 0.25 sec) Xe.inp -5307.534782330837 OK ( 0.19 sec) Yb.inp -13395.794054369213 OK ( 0.13 sec) Y.inp -3333.557345854179 OK ( 0.10 sec) Zn.inp -1699.535304184783 OK ( 0.08 sec) Zr.inp -3536.662607697576 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/ATOM/regtest-1 (85 of 261) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nmr-uks-1 (95 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557671325654 OK ( 6.37 sec) RI_MP2_H2O_MME.inp -17.054236987683797 OK ( 2.72 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834589 OK ( 4.34 sec) RI_MP2_CH3.inp -7.284101370683143 OK ( 3.69 sec) opt_basis_O_ext_init.inp -0.09704622634152 OK ( 5.43 sec) opt_basis_O_auto_gen.inp -0.09700205281500 OK ( 6.30 sec) opt_basis_O_num_func.inp -0.09706553616974 OK ( 5.39 sec) RI_MP2_CH3_auto.inp -7.283986189880405 OK ( 3.49 sec) RI_MP2_H2O_svd.inp -17.049450983957204 OK ( 2.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ri-mp2 (89 of 261) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hfx-periodic (96 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nonortho graphite.inp -0.195249325159E+02 OK ( 0.78 sec) graphite2.inp -0.197272966923E+02 OK ( 0.85 sec) graphite3.inp -0.195249325159E+02 OK ( 0.82 sec) graphite-stm.inp - OK ( 6.31 sec) graphite-lumo.inp -15.517030 OK ( 1.66 sec) graph_b111.inp 2.15956188E+01 OK ( 7.18 sec) graph_b111_gapw.inp 1.70660770E+01 OK ( 10.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nonortho (91 of 261) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hybrid-4 (97 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916434 OK ( 0.67 sec) H2_pao_exp.inp -1.160920889695207 OK ( 13.30 sec) H2_pao_fock.inp -1.160920879048376 OK ( 11.63 sec) H2_pao_rotinv.inp -1.160920882475876 OK ( 2.73 sec) H2_pao_gth.inp -1.160920853945369 OK ( 6.51 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 3.87 sec) H2_pao_exp_checkgrad.inp - OK ( 1.49 sec) H2_pao_fock_checkgrad.inp - OK ( 3.23 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.84 sec) H2_pao_gth_checkgrad.inp - OK ( 6.57 sec) H2_pao_fock_checkforces.inp - OK ( 2.52 sec) H2_pao_rotinv_checkforces.inp - OK ( 2.44 sec) H2O_hybrid_ML.inp -17.187378917491557 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-pao-1 (88 of 261) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gapw (98 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gapw-4 CO.inp -111.98853660284678 OK ( 0.62 sec) CO_xastpxfh.inp -92.34078808086258 OK ( 1.54 sec) CO_xastpxfh_locall.inp -92.76703520816089 OK ( 1.99 sec) CO_xastpxfh_150Ry.inp -92.84739365620339 OK ( 2.42 sec) CO_xastpxfh_pdos.inp -92.34078808086258 OK ( 2.27 sec) H2O_gpw.inp -17.10774257570854 OK ( 2.24 sec) Ne-BP.inp -128.04346037104057 OK ( 2.30 sec) H2O_gpw_full_gapw.inp -17.10774257570884 OK ( 2.38 sec) H2O_Onopaw.inp -17.10774257570867 OK ( 2.38 sec) H2O_allnopaw.inp -16.14000416631535 OK ( 8.54 sec) H2O_Hnopaw_pp.inp -14.67461500143109 OK ( 0.34 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.05 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.04 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.05 sec) H2O_Onopaw_gop.inp -17.10699808931148 OK ( 2.09 sec) Fe.inp -1169.32261586004415 OK ( 0.54 sec) H2O_constant_extpot_GAPW.inp -17.15693243216039 OK ( 2.25 sec) H2O_uniform_efield_GAPW.inp -17.15696477358600 OK ( 3.66 sec) O2_xas_beta_spin.inp -20.79715367779692 OK ( 3.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gapw-4 (92 of 261) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nmr-6 (99 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649565621 OK ( 2.27 sec) almo-no-deloc.inp -137.557304847843511 OK ( 1.84 sec) s-almo-no-deloc.inp -376.100811039362043 OK ( 2.99 sec) s-almo-no-deloc-odd-ne.inp -115.255611360343551 OK ( 3.20 sec) FH-chain.inp -98.108319996509096 OK ( 2.78 sec) ion-pair.inp -115.006279639497038 OK ( 20.53 sec) LiF.inp -127.539319485630529 OK ( 5.58 sec) zero-electron-frag.inp -98.728605260076563 OK ( 4.52 sec) matrix-iterate.inp -127.379124535162958 OK ( 6.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-ot-1 (100 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420373 OK ( 0.19 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482422946 OK ( 0.18 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.27 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310697 OK ( 0.30 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.30 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741824 OK ( 0.39 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333243 OK ( 0.37 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839851 OK ( 0.37 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699536 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184935005 OK ( 0.44 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535722 OK ( 0.30 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.27 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843856 OK ( 0.32 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997949 OK ( 0.34 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055707 OK ( 0.37 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735594 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515105977 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.53 sec) UO2-switch2binary_restart-1.inp -77.426302152735090 OK ( 0.43 sec) UO2-switch2binary_restart-2.inp -77.379440574247937 OK ( 0.38 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358807 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 0.80 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 0.74 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617041 OK ( 0.91 sec) UO2-2x2x2-genpot_units.inp -77.461096432231145 OK ( 0.56 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232780 OK ( 0.31 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309500 OK ( 0.49 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722302 OK ( 0.40 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950220023 OK ( 0.70 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.24 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101305 OK ( 0.52 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 ( 0.75 sec) UO2-2x2x2-cascade-1.inp -77.223324647988505 OK ( 2.36 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.30 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114837 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089539 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266393 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972909 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232738 OK ( 0.26 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377254 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543715 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 0.28 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915521 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499345 OK ( 0.33 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070495 OK ( 0.52 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067198 OK ( 0.22 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070594 OK ( 0.22 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853768 OK ( 1.61 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851324 OK ( 0.16 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854848 OK ( 0.27 sec) UO2-4x4x4-fixd.inp -619.588154772236408 OK ( 0.51 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 0.76 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 0.72 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 0.97 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-7-2 (94 of 261) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-cdft (101 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.55 sec) mol.inp -0.713831957463E+02 OK ( 12.60 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.19 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.19 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.03 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.05 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.49 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 1.28 sec) water_3_full.inp -12.8190719912 OK ( 0.93 sec) water_3_full_num.inp -12.8190719693 OK ( 0.81 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.89 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.77 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.68 sec) zwitt.inp -0.336338875788E+02 OK ( 3.50 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 4.70 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 4.56 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 4.49 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 5.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/SE/regtest (93 of 261) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SE/regtest-2-2 (102 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.47 sec) CH4-PBE0_TC.inp -7.94392207394971 OK ( 4.05 sec) CH3-PBE0_TC.inp -7.34351803811805 OK ( 4.34 sec) CH3-PBE0_TC_LRC.inp -7.35848767039026 OK ( 6.13 sec) CH4-PBE0_TC_LRC.inp -7.96099821193423 OK ( 4.72 sec) farming-1.inp - OK ( 7.84 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853563 OK ( 1.58 sec) Ne-periodic-shortrange.inp -772.98184640121019 OK ( 5.28 sec) wB97X-V.inp -1.11098988553847 OK ( 2.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-gapw-1 (103 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414046 OK ( 0.47 sec) H2O-gapw-all.inp -75.88129901177531 OK ( 0.52 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.25 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.29 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.27 sec) H2O-gapwxc-gth.inp -17.16421780562356 OK ( 0.96 sec) H2S-gapw.inp -11.26886317831779 OK ( 0.39 sec) HF_gapw_all_LB.inp -98.78814781392106 OK ( 0.61 sec) OF_gapw_all_lsd_LB.inp -174.10093734892521 OK ( 1.24 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.30 sec) He2-all.inp -5.00398521082517 OK ( 0.54 sec) He2-all-md.inp -5.02915069982162 OK ( 2.70 sec) H2O-gapw-gth-pvh.inp -17.16034506414046 OK ( 0.56 sec) H2O-gapw-all_noortho.inp -75.88145710711737 OK ( 0.92 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.36 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.43 sec) Be_GAPW.inp -14.78558413889562 OK ( 0.42 sec) Na_atom.inp -154.80563563673587 OK ( 2.34 sec) h2o_dist.inp -17.10541211310299 OK ( 1.26 sec) H2S-gapw-gop.inp -11.25667348799482 OK ( 1.10 sec) H2S-gapw-ot.inp -11.03318649928663 OK ( 0.46 sec) H2S-gapw-gop-ot.inp -11.25777225805322 OK ( 1.22 sec) xrd.inp - OK ( 0.98 sec) HF_gapw_TPSS.inp -100.48458714819262 OK ( 13.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gapw (98 of 261) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ps-implicit-1-1 (104 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501113 OK ( 2.47 sec) H2O-trunc-auto.inp -75.99943504501114 OK ( 2.65 sec) H2O-coul-0.inp -76.02314790926960 OK ( 1.81 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 4.50 sec) CH3-trunc-auto.inp -39.13005530688501 OK ( 2.93 sec) CH3-trunc-1.inp -39.36116309718611 OK ( 3.44 sec) CH3-trunc-auto-md.inp -0.387264302008E+02 OK ( 6.58 sec) CH3-coul-0.inp -39.39910229689028 OK ( 2.95 sec) h2o-respa.inp -76.02310918726204 OK ( 14.02 sec) h2o-respa_restart.inp -76.02267217092282 OK ( 10.13 sec) H2O-id-auto.inp -88.00800458675096 OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hfx-periodic (96 of 261) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-pao-4 (105 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681317E+03 OK ( 4.66 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 5.32 sec) O2-UKS-NMR-3.inp 0.681222E+03 OK ( 4.82 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 1.80 sec) O2-UKS-NMR-5.inp 0.681848E+03 OK ( 5.35 sec) O2-UKS-NMR-6.inp 0.681850E+03 OK ( 5.22 sec) O2-UKS-NMR-7.inp 0.681338E+03 OK ( 5.15 sec) O2-UKS-NMR-8.inp 0.681848E+03 OK ( 5.48 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 4.60 sec) O2-UKS-NMR-10.inp 0.681072E+03 OK ( 5.16 sec) O2-UKS-NMR-11.inp 0.681804E+03 OK ( 5.60 sec) O2-UKS-NMR-12.inp 0.681093E+03 OK ( 5.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nmr-uks-1 (95 of 261) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-kind (106 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942814 OK ( 1.55 sec) HeH-water-cdft-state-1.inp - OK ( 7.30 sec) HeH-water-cdft-state-2.inp - OK ( 5.16 sec) HeH-water-mixed-cdft-1.inp 0.318940758388 OK ( 2.19 sec) HeH-water-mixed-cdft-2.inp 0.318940758388 OK ( 3.06 sec) HeH-water-mixed-cdft-3.inp -2.564762048160839 OK ( 5.73 sec) HeH-water-mixed-cdft-4.inp -2.564762048126914 OK ( 8.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-cdft (101 of 261) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-polar (107 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ot-1 H2O.inp -17.13993294347306 OK ( 0.81 sec) H2O-print.inp -17.13993294347306 OK ( 2.54 sec) H2O-OT-1.inp -17.13993288711854 OK ( 1.10 sec) H2O-OT-2.inp -17.13993271169240 OK ( 1.00 sec) H2O-OT-3.inp -17.14010565296117 OK ( 3.32 sec) H2O-OT-4.inp -17.13983663796182 OK ( 0.60 sec) H2O-OT-5.inp -17.14028120016575 OK ( 0.36 sec) H2O-OT-6.inp -17.14023441038941 OK ( 1.94 sec) H2-1.inp -0.81434928939889 OK ( 1.04 sec) H2-2.inp -0.80551808334122 OK ( 0.82 sec) H2-3.inp -0.81893458480540 OK ( 1.05 sec) Ar-14.inp -20.95260103651541 OK ( 0.22 sec) Ar-15.inp -20.94915328744440 OK ( 0.35 sec) Ar-16.inp -20.95260103651541 OK ( 0.24 sec) Ar-17.inp -20.94915310647808 OK ( 0.25 sec) Ar-18.inp -20.95260103651541 OK ( 0.20 sec) Ar-19.inp -20.94915329488925 OK ( 0.31 sec) Ar-20.inp -20.95260103651541 OK ( 0.23 sec) Ar-21.inp -20.94915329581158 OK ( 0.28 sec) H2O-7.inp -16.61131960956055 OK ( 0.28 sec) H2O-8.inp -16.81098263922691 OK ( 1.27 sec) H2O-9.inp -16.81101028393628 OK ( 0.77 sec) H2O-10.inp -16.81101154661028 OK ( 0.96 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 1.84 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 1.45 sec) H2O-OT-ASPC-3.inp -17.13994199189050 OK ( 2.00 sec) H2O-OT-ASPC-4.inp -17.13994198373829 OK ( 2.00 sec) H2O-OT-ASPC-5.inp -17.13993068768175 OK ( 1.14 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 0.93 sec) H2O-bs_input.inp -17.13993294347306 OK ( 0.79 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 2.16 sec) H2O-broyden-2.inp -17.16049548029395 OK ( 2.00 sec) H2O-inverse_up.inp -17.14017488222629 OK ( 1.76 sec) H2O-magnetic.inp 0.00000000 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ot-1 (100 of 261) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-5 (108 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.02 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 0.93 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.13 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.09 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.24 sec) no-gapw-1.inp 0.239535E+04 OK ( 4.76 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.80 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.48 sec) no-gapw-4.inp 0.329470E+03 OK ( 4.29 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.30 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.25 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.20 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 4.84 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 5.32 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.16 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.73 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.13 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 0.76 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.03 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.43 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 1.86 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 1.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nmr-6 (99 of 261) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nmr-1 (109 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725415167 OK ( 4.56 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 5.04 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 10.08 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 9.27 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467315 OK ( 1.21 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467314 OK ( 1.05 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550815 OK ( 2.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ps-implicit-1-1 (104 of 261) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ot-2 (110 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488257587 OK ( 2.16 sec) ZrF2-PM6.inp -986.05934590950289 OK ( 0.92 sec) Hg_cat.inp -17.60873200000000 OK ( 0.28 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.05 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.03 sec) Fe2.inp -841.18110698087833 OK ( 0.23 sec) FeC.inp -545.05816363206566 OK ( 0.15 sec) FeH_1cat.inp -427.83088810217515 OK ( 0.23 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.17 sec) FeH_8cat.inp -46.77363824958211 OK ( 0.21 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.06 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342579 OK ( 2.02 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488257587 OK ( 2.12 sec) CH3Cl2.inp -675.24590158166927 OK ( 1.31 sec) c2h5cl.inp -567.95662868872796 OK ( 11.81 sec) sio2.inp -655.26147156431978 OK ( 4.32 sec) stp1.inp -1789.84713338782421 OK ( 0.19 sec) stp2.inp -1866.80999960500162 OK ( 0.25 sec) stp3.inp -1830.57737362865805 OK ( 0.24 sec) stp4.inp -1855.59205973407916 OK ( 0.22 sec) stp6.inp -1789.84713338782421 OK ( 0.18 sec) scan_zn_1w_cp2k.inp -282.31129947389348 OK ( 2.49 sec) zn_1w_debug.inp -329.29454943673591 OK ( 11.95 sec) H2O-32.inp -10178.11028409545725 OK ( 3.02 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.34 sec) 2h2o_disp1.inp -649.05174548613354 OK ( 0.17 sec) 2h2o_disp2.inp -649.05174548613354 OK ( 0.17 sec) 2h2o_disp3.inp -649.14047694570934 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SE/regtest-2-2 (102 of 261) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-almo-1 (111 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-kind ch2o_1.inp -22.56644338703090 OK ( 0.46 sec) ch2o_2.inp -22.56644338703090 OK ( 0.47 sec) ch2o_3.inp -59.93603129436844 OK ( 0.43 sec) ch2o_4.inp -59.93603129436802 OK ( 0.34 sec) ch2o_5.inp -22.56644338703091 OK ( 0.40 sec) ch2o_6.inp -59.93603129436804 OK ( 0.38 sec) ch2o_7.inp -22.56644338703090 OK ( 0.42 sec) ch2o_8.inp -22.56644338703091 OK ( 0.38 sec) ch2o_9.inp -22.56644338703091 OK ( 0.34 sec) H2_upf.inp -1.13501864145770 OK ( 4.61 sec) H2O_upf.inp -17.11482991133871 OK ( 7.53 sec) CH2O_upf.inp -22.74204033151460 OK ( 9.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-kind (106 of 261) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-1-4 (112 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gapw-1 CO.inp -110.24233125201567 OK ( 0.34 sec) CO_xastphh.inp -100.25171072116768 OK ( 0.58 sec) CO_xastphh_r.inp -90.51322995242350 OK ( 1.09 sec) CO_xastpfh.inp -79.09997117400222 OK ( 1.42 sec) CH3SH_xastpfh_overlap.inp -430.51912534155161 OK ( 12.11 sec) CH3SH_xastpfh_list.inp -430.51907934798243 OK ( 3.52 sec) c8_pmix_gapw_all.inp -302.63376739633406 OK ( 3.39 sec) c8_pmix_gapw_all_xashh.inp -297.77088288753765 OK ( 2.93 sec) c8_broy_gapw_all.inp -303.76231051465663 OK ( 0.84 sec) c8_broy_gapw_all_xashh.inp -296.95066303780800 OK ( 7.08 sec) CO_xastpfh_gsot.inp -79.09997113686536 OK ( 2.54 sec) CO_xastpflex.inp -104.77564814878802 OK ( 6.19 sec) CO_xastpflex_c0.3l0.7.inp -96.35036835550653 OK ( 1.04 sec) CO_xastpflex_c0.3.inp -96.24333752598571 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/SE/regtest-3-4 (113 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.38 sec) h2o_LRraman_loc.inp 0.00915 OK ( 6.53 sec) h2o_LRraman_noort.inp 0.02330 OK ( 2.08 sec) H2O_md_polar.inp 0.63532 OK ( 13.26 sec) xTB_LRraman.inp 0.00624 OK ( 0.22 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.21 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 2.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-polar (107 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-mp2-3 (114 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005869 OK ( 7.38 sec) H2_dist_0.9_pao.inp -1.153696829899636 OK ( 7.55 sec) H2_dist_1.2_pao.inp -1.105593015895888 OK ( 5.96 sec) H2_dist_0.9_GP.inp -1.153605590905161 OK ( 0.43 sec) H2_dist_0.9_NN.inp -1.153602373736087 OK ( 2.59 sec) H2_dist_0.9_LAZY.inp -1.153510619365444 OK ( 0.44 sec) H2_GP_pot_checkforces.inp - OK ( 2.85 sec) H2_GP_overlap_checkforces.inp - OK ( 2.65 sec) H2_GP_r12_checkforces.inp - OK ( 3.02 sec) H2_LAZY_checkforces.inp - OK ( 2.90 sec) H2_NN_r12_checkforces.inp - OK ( 4.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-pao-4 (105 of 261) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-sccs-2 (115 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276409 OK ( 4.85 sec) CH3_GPW.inp -7.299545357477848 OK ( 7.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-dm-ls-scf-3 (116 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049702956 OK ( 7.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-hole-funct (117 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-almo-1 almo-x.inp -137.653122943848416 OK ( 1.87 sec) almo-guess.inp -137.653042892987742 OK ( 4.02 sec) almo-scf.inp -137.652214083395791 OK ( 4.25 sec) almo-d.inp -85.963944793019778 OK ( 9.21 sec) almo-fullx.inp -137.653899517158010 OK ( 2.38 sec) almo-fullx-then-scf.inp -137.653043387277364 OK ( 3.30 sec) almo-then-wannier.inp -137.653091045563627 OK ( 2.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-almo-1 (111 of 261) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/MC/regtest (118 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 10.13 sec) JAC_us.inp -0.123302841454E+03 OK ( 10.86 sec) JAC_gen.inp -0.125331681881E+03 OK ( 10.80 sec) arginine.inp 0.109450724370E+00 OK ( 0.29 sec) arginine0.inp 0.115267385339E+00 OK ( 0.22 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.23 sec) water_reord.inp 0.183700943310E-02 OK ( 0.64 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.28 sec) liquid.inp -0.857747949868E+02 OK ( 1.18 sec) wat125.inp -0.201482786158E+01 OK ( 0.38 sec) wat125_Tanneal.inp 125.767 OK ( 0.31 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.34 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.69 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.10 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.11 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.28 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.63 sec) acn-2.inp - OK ( 1.04 sec) H2OFe-5_75-2.inp - OK ( 0.30 sec) I3.inp 0.130398739829E+02 OK ( 0.17 sec) water_tip4p.inp -0.111390529409E-01 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-5 (108 of 261) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SE/regtest-3-2 (119 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.02 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 1.65 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.36 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.02 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 1.58 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.50 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.48 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.00 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.38 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 1.99 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.09 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.42 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.29 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.23 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 8.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nmr-1 (109 of 261) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-bs (120 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167798 OK ( 0.25 sec) N3-2.inp -29.65932125326023 OK ( 1.16 sec) N3-3.inp -29.49104040641699 OK ( 1.39 sec) N3-4.inp -29.21393266859108 OK ( 1.28 sec) N3-5.inp -29.50636857433843 OK ( 2.29 sec) N3-6.inp -29.47155900749055 OK ( 1.34 sec) N3-7.inp -29.34245996480378 OK ( 1.59 sec) N3-8.inp -27.49588880552246 OK ( 0.94 sec) N3-9.inp -29.51855535312772 OK ( 0.99 sec) N3-10.inp -29.76885496566666 OK ( 0.68 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 0.40 sec) H2O-sic-ad-2.inp -16.19211475613391 OK ( 0.54 sec) H-1.inp -0.48747822927140 OK ( 0.28 sec) H-2.inp -0.48747588716604 OK ( 0.24 sec) H2O-1.inp -15.42239209735920 OK ( 0.23 sec) H2O.inp -17.16150637179476 OK ( 0.99 sec) H2O-dist-1.inp -34.28553811389268 OK ( 0.40 sec) H2O-dist-2.inp -34.28553811389267 OK ( 0.45 sec) H2O-dist-3.inp -34.28553811389267 OK ( 0.46 sec) H2O-dist-4.inp -34.28553811389267 OK ( 0.40 sec) H2O-dist-8.inp -33.47012389900991 OK ( 0.20 sec) H2_trip.inp -0.71619563505473 OK ( 0.54 sec) C-sic-1.inp -5.25260234791277 OK ( 1.10 sec) C-sic-2.inp -5.28420620593518 OK ( 0.72 sec) C_ot.inp -5.33746454516257 OK ( 0.37 sec) C_fermi.inp -5.34109284627950 OK ( 0.32 sec) Al_fermi.inp -8.17296838739042 OK ( 1.09 sec) H2O-plan-2.inp - OK ( 1.16 sec) H2O-plan-3.inp - OK ( 3.62 sec) H2O-broy.inp -15.92280592863544 OK ( 0.37 sec) H2O-dist-17.inp -33.47012389900991 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-dft-filtermat (121 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668848976 OK ( 4.73 sec) Al2O3.inp -202.455703790502184 OK ( 2.64 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.80 sec) Co_complex.inp -134.129933981287650 OK ( 1.06 sec) N3_rp_md.inp -270.165560049582268 OK ( 8.28 sec) N3_dp_md.inp -270.165693708854178 OK ( 7.39 sec) N3_rp_dp_md.inp -270.165612978419688 OK ( 8.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SE/regtest-3-4 (113 of 261) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nmr-4 (122 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 2.83 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832584 OK ( 3.23 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762994 OK ( 0.64 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057247 OK ( 0.58 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241284 OK ( 0.27 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730275 OK ( 1.31 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 0.49 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835263 OK ( 2.98 sec) CH_GV09_1.0.inp -4.43307760722570 OK ( 4.89 sec) H2O_GV09_1.0.inp -13.36025091212547 OK ( 5.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hole-funct (117 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-7 (123 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.72 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 3.09 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.46 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.61 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.17 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345776 OK ( 2.95 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.46 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 3.18 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 2.68 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.44 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.31 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 1.69 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.05 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 0.94 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.25 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 0.76 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.65 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 1.67 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 0.96 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.16 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.81 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.90 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.10 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.23 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.52 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.44 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.01 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-1-4 (112 of 261) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-pol (124 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.38 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.38 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.29 sec) H2_curvy-1.inp -27.808687287777062 OK ( 1.12 sec) H2_curvy-2.inp -27.808687287777072 OK ( 2.88 sec) H2_curvy-3.inp -27.808687287777065 OK ( 1.25 sec) H2O-chebyshev-01.inp -32.574187281046811 OK ( 1.19 sec) H2O-ewindow-01.inp -17.178459065026125 OK ( 5.46 sec) H2O-dft-ecube.inp -51.496123149381489 OK ( 3.68 sec) H2O-dipole.inp 0.48621123 OK ( 2.28 sec) H2O-restart-write.inp -51.496123149381482 OK ( 2.32 sec) H2O-restart-read.inp -51.496123418414214 OK ( 1.05 sec) H2O-restart-read-curvy.inp -51.496124073690886 OK ( 1.48 sec) H2O-curvy-prop.inp -17.163926787927828 OK ( 2.47 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.31 sec) H2O-dftb-tc2-2.inp -65.156509348964889 OK ( 0.39 sec) ch4_DIIS-TRS4.inp -7.995026750654214 OK ( 0.57 sec) cho_DIIS-TRS4.inp -22.137028020221500 OK ( 0.81 sec) C_TRS4.inp -5.308197467967990 OK ( 2.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-dm-ls-scf-3 (116 of 261) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-6 (125 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641264040 OK ( 3.68 sec) Si_bulk8-2.inp -31.297821641299063 OK ( 3.71 sec) Si_bulk8-3.inp -31.297821641290316 OK ( 3.66 sec) Si_bulk8-4.inp -31.297821641287829 OK ( 3.78 sec) Si_bulk8-5.inp -31.297821642298608 OK ( 3.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-ps-implicit-1-2 (126 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833926564 OK ( 4.42 sec) cu2cl6_m3_std.inp -169.43148333015017 OK ( 4.47 sec) cu2cl6_m1_clp6cud9.inp -183.98920658851213 OK ( 4.39 sec) cu2cl6_m3_clp6cud9.inp -183.76051965972113 OK ( 4.29 sec) o2.inp -31.67129696553075 OK ( 6.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-bs (120 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SE/regtest-2-1 (127 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400321 OK ( 1.91 sec) si8_broy_kry.inp -31.06534449832257 OK ( 3.49 sec) si8_broy_kry_r.inp -31.06537126808241 OK ( 7.10 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 2.36 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 2.65 sec) si8_broy_lsd.inp -31.14863007679918 OK ( 2.47 sec) md-01.inp -0.116386167897E+01 OK ( 4.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-7 (123 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-dft-vdw-corr-2 (128 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.21 sec) MC_QS_restart.inp -51.34909000 OK ( 1.36 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.13 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.41 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.05 sec) canonical.inp 0.55333815 OK ( 0.15 sec) canonical_bias.inp 0.38566238 OK ( 0.53 sec) virial.inp -.723498E+03 OK ( 0.69 sec) hmc.inp -2.49775342 OK ( 10.69 sec) MC_QS_cluster.inp -123.50714373283508 OK ( 18.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/MC/regtest (118 of 261) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-sparsity (129 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.01 sec) O2.inp -23.350344185743420 OK ( 2.20 sec) H2O-3.inp -23.374149178307547 OK ( 7.93 sec) N3-rp_colvar.inp -270.215634431174635 OK ( 7.55 sec) Periclase.inp -44.998481897028569 OK ( 2.71 sec) Periclase_2.inp -42.823082240862050 OK ( 5.99 sec) H2O-MNDO-KDSOd.inp -351.37908064005438 OK ( 3.20 sec) LM-KSDO.inp -5270.28169316254935 OK ( 3.89 sec) LM-KSDO-D.inp -5270.37710158087975 OK ( 5.81 sec) SiO2.inp -2190.75485603530296 OK ( 6.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SE/regtest-3-2 (119 of 261) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-admm-2 (130 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 4.67 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672462 OK ( 5.62 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209010 OK ( 5.68 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230254 OK ( 1.06 sec) Ar_neumann.inp -21.07453252008564 OK ( 8.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-double-hybrid-2 (131 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.60 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.13 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.11 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 6.10 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.61 sec) c2h2_list-1.inp 0.287924E+03 OK ( 2.87 sec) no_list-1.inp 0.105739E+04 OK ( 4.72 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 3.57 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.36 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.52 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.29 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.09 sec) o2-gapw-uks-restart-1.inp 0.754484E+03 OK ( 5.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nmr-4 (122 of 261) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SE/regtest (132 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508753 OK ( 4.08 sec) H2O_DSD-BLYP.inp -76.311305833143166 OK ( 3.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-dm-ls-scf-1 (133 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 0.83 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 0.55 sec) JAC_distr.inp -0.123353543684E+03 OK ( 11.27 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.27 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.14 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.84 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.47 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.26 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.67 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.18 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.11 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.64 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.61 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.59 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 0.60 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 0.58 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 0.64 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 0.67 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 0.66 sec) cubane_15.inp 0.1143720633 OK ( 0.33 sec) cubane_0.inp 0.1143720633 OK ( 0.32 sec) cf_genpot_debug.inp - OK ( 0.23 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.02 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 0.61 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.47 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.08 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.07 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.30 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.33 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.22 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.29 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-6 (125 of 261) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-admm-dm (134 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.08 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 10.41 sec) deca_cg.inp -0.710872118265617 OK ( 0.36 sec) deca_sc.inp -0.252779471272457 OK ( 0.44 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.04 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.08 sec) nacl_cg.inp -160.303854183954741 OK ( 1.53 sec) nacl_sc.inp -160.303854183864075 OK ( 2.73 sec) quartz_cg.inp 0.110910625643E+02 OK ( 13.66 sec) quartz_sc.inp 0.110910625668E+02 OK ( 12.62 sec) flibe.inp -0.117512040363E+01 OK ( 0.18 sec) fli_small1.inp 1.310083443876858 OK ( 0.03 sec) fli_small2.inp -0.280532103030175 OK ( 0.04 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-pol (124 of 261) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-md-extrap (135 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587663 OK ( 0.97 sec) Ar-ref-2.inp -42.09263109461519 OK ( 1.11 sec) Ar-ref-3.inp -42.11488990470016 OK ( 5.60 sec) Ar-ref-4.inp -42.28547136845752 OK ( 6.77 sec) Ar-ref-5.inp -42.11488990470016 OK ( 2.99 sec) Ar-ref-6.inp -42.28547136845752 OK ( 3.57 sec) Ar-ref-7.inp -42.28547136845750 OK ( 3.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-sparsity (129 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-double-hybrid-3 (136 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.06 sec) c2h4.inp -311.78373390456755 OK ( 0.07 sec) ch2o.inp -475.58698781898659 OK ( 0.10 sec) ch4.inp -180.05471494670994 OK ( 0.06 sec) ch4-restart.inp -180.05471494670982 OK ( 0.03 sec) h2o.inp -348.56201315272006 OK ( 0.26 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.38 sec) h2op.inp -325.35457974557698 OK ( 0.12 sec) hcn.inp -346.49686119222849 OK ( 0.07 sec) hf.inp -499.98506659307861 OK ( 0.29 sec) nh4.inp -256.98965446201561 OK ( 0.12 sec) st.inp -2068.33296097919083 OK ( 0.71 sec) ch4-ot.inp -180.05385433113008 OK ( 0.33 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 5.91 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.39 sec) NO2-ROKS.inp -746.41195758854030 OK ( 0.34 sec) hf_z.inp -499.28113628477740 OK ( 0.33 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.15 sec) H2O-PDDG.inp -327.87747718063753 OK ( 0.06 sec) b2h6_pm6.inp -191.26932146375492 OK ( 0.27 sec) ch2o_pm6.inp -440.23051289700760 OK ( 0.22 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.22 sec) md.inp -233.396761017515701 OK ( 2.20 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 0.56 sec) hcl.inp -279.22122951626665 OK ( 3.68 sec) hcl_ot.inp -279.22471953343552 OK ( 11.28 sec) hcl_z.inp -279.21403016786417 OK ( 4.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SE/regtest-2-1 (127 of 261) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ps-implicit-2-3 (137 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287977 OK ( 4.43 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371464 OK ( 4.77 sec) CH3-BP-CAUCHY.inp -7.36936246287978 OK ( 4.22 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371464 OK ( 4.60 sec) CH4-BP-MO_DIAG.inp -8.07859057522784 OK ( 2.90 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522785 OK ( 2.64 sec) CH4-BP-NONE.inp -8.07630758920473 OK ( 3.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-gpw-2-2 (138 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320608 OK ( 4.13 sec) CH3_B2PLYP_allelec.inp -39.834792818663459 OK ( 7.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-epr-1 (139 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.25 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.14 sec) dftd3_t6.inp -84.2986351038 OK ( 2.46 sec) dftd3_t7.inp -84.2986244998 OK ( 2.62 sec) dftd3_t8.inp -0.00115782786021 OK ( 3.70 sec) dftd3_t9.inp -0.00115772641844 OK ( 1.33 sec) dftd3_t10.inp -0.00117296325816 OK ( 1.39 sec) dftd3_t11.inp -84.2986400085 OK ( 2.24 sec) dftd3_t12.inp -0.00117296325816 OK ( 1.30 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.51 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.37 sec) argon-vdW-DF1.inp -85.04054534692075 OK ( 0.83 sec) argon-vdW-DF2.inp -85.20254545254819 OK ( 0.81 sec) argon-vdW-DF-cx.inp -84.54205188165720 OK ( 0.91 sec) argon-vdW-DF1-C09.inp -84.50117957603230 OK ( 0.97 sec) argon-vdW-DF-optB88.inp -84.83650261177335 OK ( 1.36 sec) argon-vdW-DF-optPBE.inp -84.83934531955808 OK ( 1.65 sec) argon-vdW-DF2-b86r.inp -84.62927314675835 OK ( 0.81 sec) argon-vdW-DF-cx0p.inp -42.30331559084072 OK ( 11.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-dft-vdw-corr-2 (128 of 261) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-4 (140 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041142 OK ( 0.79 sec) H2-big-2.inp -27.808422055528254 OK ( 0.71 sec) H2-big-3.inp -27.808586398678845 OK ( 0.78 sec) H2-big-4.inp -27.808505168773870 OK ( 0.76 sec) H2-big-5.inp -18.233645147453650 OK ( 0.34 sec) H2-big-6.inp -18.233645147453650 OK ( 0.31 sec) H2-big-7.inp -27.808422055041149 OK ( 1.37 sec) H2-big-8.inp -27.808422055041152 OK ( 1.54 sec) H2-big-9.inp -27.808395635731472 OK ( 0.73 sec) H2-big-10.inp -27.861568930412737 OK ( 2.98 sec) H2-big-11.inp -27.861589961456026 OK ( 5.71 sec) H2-big-12.inp -27.808422055041149 OK ( 0.93 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 1.37 sec) H2-big-nimages.inp -27.808422055041145 OK ( 0.93 sec) H2O-32-dftb-ls-2.inp -32.574187281046811 OK ( 0.33 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.21 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-dm-ls-scf-1 (133 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-3 (141 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523581 OK ( 5.13 sec) CH3-BP-NONE_DM.inp -7.36784986947981 OK ( 4.43 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149080 OK ( 5.31 sec) CH4-BP-NONE_DM.inp -8.07630758920492 OK ( 2.93 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364825 OK ( 3.33 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825143 OK ( 2.78 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 3.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-admm-dm (134 of 261) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hybrid-3 (142 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021758 OK ( 0.87 sec) extrap-2.inp -34.29743946996331 OK ( 1.03 sec) extrap-3.inp -34.29743946992829 OK ( 0.97 sec) extrap-4.inp -23.96815293124325 OK ( 1.08 sec) extrap-5.inp -34.29743946992828 OK ( 0.93 sec) extrap-6.inp -34.29743970376207 OK ( 0.89 sec) extrap-7.inp -24.76638357918699 OK ( 1.25 sec) extrap-8.inp -34.29743792263584 OK ( 0.91 sec) extrap-9.inp -34.29743942804509 OK ( 1.23 sec) extrap-10.inp -34.29743946992827 OK ( 0.99 sec) extrap-1-far.inp -34.03789069166125 OK ( 0.86 sec) extrap-2-far.inp -34.03789067208657 OK ( 0.89 sec) extrap-3-far.inp -34.03789067213825 OK ( 0.97 sec) extrap-4-far.inp -34.03789067214959 OK ( 0.99 sec) extrap-5-far.inp -34.03789067213825 OK ( 0.92 sec) extrap-6-far.inp -34.03789055570316 OK ( 0.92 sec) extrap-7-far.inp -34.03789064672530 OK ( 1.00 sec) extrap-8-far.inp -34.03789067213740 OK ( 0.88 sec) extrap-9-far.inp -34.03789088339506 OK ( 1.18 sec) extrap-10-far.inp -34.03789067213825 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-md-extrap (135 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-excl-R (143 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134670 OK ( 16.61 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041629 OK ( 8.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QMMM/QS/regtest-3 (144 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.06 sec) c2h4.inp -311.78373390456755 OK ( 0.07 sec) ch2o.inp -475.58698781898789 OK ( 0.10 sec) ch4.inp -180.05471494670994 OK ( 0.10 sec) ch4-restart.inp -180.05471494670982 OK ( 0.04 sec) h2o.inp -348.56201315272000 OK ( 0.24 sec) h2o_lsd.inp -348.56201315083581 OK ( 0.34 sec) h2op.inp -325.35457974557698 OK ( 0.10 sec) hcn.inp -346.49686119222849 OK ( 0.05 sec) hf.inp -499.98506659307844 OK ( 0.23 sec) nh4.inp -256.98965446201555 OK ( 0.12 sec) st.inp -2068.33296096056620 OK ( 0.66 sec) ch4-ot.inp -180.05385433113008 OK ( 0.32 sec) h2o_lsd-ot.inp -348.56201309940309 OK ( 6.07 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509761 OK ( 0.39 sec) NO2-ROKS.inp -746.41195754911723 OK ( 0.37 sec) c2h4_rm1.inp -306.76506723638983 OK ( 0.06 sec) h2op_2.inp -329.25843416751542 OK ( 0.98 sec) h2po4.inp -2630.34613336818029 OK ( 3.57 sec) geom.inp -5484.98115383713593 OK ( 5.17 sec) b2h6_pm6.inp -191.26932146375404 OK ( 0.28 sec) ch2o_pm6.inp -440.23051289700595 OK ( 0.27 sec) hcn_pm6.inp -314.52868313880725 OK ( 0.27 sec) H2O-MNDOD.inp -351.41062850631886 OK ( 0.38 sec) hcl.inp -277.98253318495529 OK ( 0.12 sec) brcl.inp -421.70439235613446 OK ( 0.09 sec) sih_x.inp -96.26092844300442 OK ( 0.07 sec) sih_y.inp -96.26092844300443 OK ( 0.09 sec) tio.inp -349.24954119989440 OK ( 0.10 sec) tio_noheader.inp -349.24954119989440 OK ( 0.09 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.07 sec) h2o_gks.inp -312.50238362395947 OK ( 0.06 sec) h2o_gks_p.inp -312.50255232278477 OK ( 1.33 sec) h2o_gks_e.inp -312.28506268669253 OK ( 1.17 sec) ice-ewald-mol.inp -2502.02061965270195 OK ( 0.43 sec) ice-ewald-nomol.inp -2502.02061965270195 OK ( 0.37 sec) ice-ewald-r_cut.inp -2502.01852258319104 OK ( 0.37 sec) dimer_atprop.inp -697.08211512093226 OK ( 1.16 sec) h2o_vib.inp 1922.908914 OK ( 2.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SE/regtest (132 of 261) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-excl-G (145 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842985 OK ( 2.82 sec) H2O-meta.inp -17.16168353866058 OK ( 2.88 sec) H2O-meta_res0.inp -17.16173774136890 OK ( 1.16 sec) H2O-meta_res1.inp -17.16200759021129 OK ( 0.67 sec) H2O-meta_res2.inp -17.16019189141385 OK ( 1.74 sec) H2O-meta_res3.inp -17.16211383662706 OK ( 1.67 sec) H2O-tpss.inp -34.47564039700951 OK ( 1.08 sec) H2O-tpss_new.inp -34.47564039700951 OK ( 0.87 sec) farming.inp - OK ( 2.37 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 2.59 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 1.53 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/ATOM/regtest-2 (146 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.12 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.29 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.13 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.41 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.15 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.24 sec) al2o3.inp -0.281494799779E+03 OK ( 0.45 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.52 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.39 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.36 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.38 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.43 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.27 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.22 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.31 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.52 sec) NaCl.inp -0.754271873807E+02 OK ( 0.42 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.26 sec) water_2_TS.inp -0.0007023080 OK ( 1.97 sec) water_2_TS_CG.inp -0.0034700359 OK ( 4.12 sec) argon.inp -0.0001787063 OK ( 1.97 sec) 2d_pot.inp -0.3565450054 OK ( 0.04 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.35 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.30 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.38 sec) agpt.inp -0.292077327941E+01 OK ( 0.67 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-2020-05-28_11-16-17/tests/Fist/regtest-3 (141 of 261) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-lrigpw (147 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.18 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 8.55 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.27 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 6.40 sec) H2Om.inp -75.90112324269236 OK ( 3.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-epr-1 (139 of 261) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-lrigpw-2 (148 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223284 OK ( 3.65 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401851 OK ( 1.92 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312666 OK ( 2.15 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702205 OK ( 4.39 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245505257 OK ( 1.61 sec) Li-hybrid-MCY3.inp -7.46323602712946 OK ( 6.40 sec) Ne-hybrid-MCY3.inp -128.86159937473735 OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-admm-3 (149 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.20 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.66 sec) nh3-meta-ref.inp - OK ( 0.30 sec) nh3-meta-ref2.inp - OK ( 0.14 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.52 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.58 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.74 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.68 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.67 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.69 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.66 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.08 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.22 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.24 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.23 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.18 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.07 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.18 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.24 sec) loop.inp -0.110975214201E+01 OK ( 0.32 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.16 sec) cyhex.inp 0.334467445119E-01 OK ( 0.16 sec) cycbut.inp 0.146699955633E+00 OK ( 0.20 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.07 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.07 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.09 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 ( 0.64 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.21 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.32 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.24 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.16 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.23 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.64 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.61 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.13 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.11 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.56 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.59 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.68 sec) nh3-meta-walks_2r.inp 0.146633526478E-01 OK ( 0.51 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.13 sec) lewis.inp -25.423499443424976 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-4 (140 of 261) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-3 (150 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137043 OK ( 0.41 sec) C4H10-qmmm-gauss-1.inp -27.99615935897713 OK ( 0.31 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.48 sec) C4H10-qmmm-gauss-3.inp -16.28646466174785 OK ( 0.82 sec) C4H10-qmmm-gauss-4.inp -14.20640099562940 OK ( 0.85 sec) C4H10-qmmm-gauss-5.inp -14.20640099562936 OK ( 0.88 sec) C4H10-qmmm-gauss-6.inp -14.20640099562917 OK ( 0.89 sec) C4H10-qmmm-gauss-7.inp -14.93841856836993 OK ( 0.90 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.47 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.58 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 0.97 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.07 sec) sio2-qmmm-gauss-1.inp -487.25602648630138 OK ( 1.13 sec) sio2-qmmm-gauss-2.inp -487.31898448582217 OK ( 1.08 sec) sio2-qmmm-gauss-3.inp -488.02714102063817 OK ( 0.59 sec) constr.inp -28.2314151411 OK ( 2.02 sec) C4H10-qmmm-gauss-12.inp -14.20640099562938 OK ( 0.85 sec) constr_hb_mm.inp -30.72831524249525 OK ( 1.69 sec) constr_hb_qm.inp -30.55019251858203 OK ( 1.55 sec) water_3_dist.inp -0.171314409828E+02 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-3 (144 of 261) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gw-cubic (151 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.13 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.13 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 ( 0.14 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 ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 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 ( 0.15 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.14 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 ( 0.14 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-double-hybrid-1 (152 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.13 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.12 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.12 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.15 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-excl-G (145 of 261) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-mp2-4 (153 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.24 sec) He_1.inp -1.399307796698 OK ( 0.02 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.04 sec) He_4.inp -1.344280962964 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.06 sec) F_2.inp -24.171954774816 OK ( 0.08 sec) F_3.inp -24.171954774816 OK ( 0.09 sec) F_4.inp -23.517790822115 OK ( 0.07 sec) F_5.inp -23.437623684262 OK ( 0.05 sec) U.inp -25598.253318868905 OK ( 5.78 sec) Ru.inp -15.9518066199 OK ( 2.06 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 3.96 sec) atom_1.inp -0.462506882641 OK ( 0.05 sec) atom_2.inp -0.356859139125 OK ( 0.06 sec) atom_3.inp -0.462506882641 OK ( 0.05 sec) atom_4.inp -0.146531730136 OK ( 0.06 sec) atom_5.inp -0.462506882641 OK ( 0.05 sec) atom_c1.inp -0.460470116001 OK ( 0.04 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 ( 0.01 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 ( 0.03 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 ( 0.79 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.26 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766750985 OK ( 3.11 sec) C.inp -37.799871796427 OK ( 0.23 sec) C_ADMM.inp -37.758721798836 OK ( 0.24 sec) C_tpss.inp -37.801438870459 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/ATOM/regtest-2 (146 of 261) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-sym-3 (154 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346228546456 OK ( 5.20 sec) H2O_B2PLYP.inp -76.294872753305569 OK ( 3.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-gpw-6-4 (155 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615065 OK ( 1.29 sec) HeH-cdft-state-1.inp 0.048406444539 OK ( 1.63 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 1.64 sec) HeH-mixed-cdft-1.inp 509.054275708406 OK ( 0.38 sec) HeH-mixed-cdft-2.inp 509.054275708406 OK ( 0.30 sec) HeH-mixed-cdft-3.inp 544.950180203354 OK ( 0.30 sec) HeH-mixed-cdft-11.inp 616.641603573922 OK ( 0.39 sec) HeH-mixed-cdft-4.inp -2.432588089626565 OK ( 0.46 sec) HeH-mixed-cdft-5.inp -2.432588089626565 OK ( 0.50 sec) HeH-mixed-cdft-6.inp -2.438344396867006 OK ( 1.53 sec) HeH-mixed-cdft-7.inp -2.438344396867007 OK ( 1.63 sec) HeH-mixed-cdft-12.inp -2.84548287253443 OK ( 0.39 sec) HeH-mixed-cdft-8.inp 509.054275708405 OK ( 0.57 sec) HeH-mixed-cdft-9.inp -2.432588089626564 OK ( 0.59 sec) HeH-mixed-cdft-10.inp -2.438344396867029 OK ( 2.47 sec) HeH-mixed-cdft-13.inp -2.84548287253443 OK ( 0.57 sec) HeH-mixed-cdft-14.inp -2.432588089626564 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-3 (150 of 261) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/LIBTEST (156 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198516 OK ( 3.12 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522785 OK ( 2.58 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105874 OK ( 2.88 sec) CH4-BP-CAUCHY.inp -8.07859057522784 OK ( 2.87 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105874 OK ( 3.17 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 3.54 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003347953 OK ( 3.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/Fist/regtest-5-vib (157 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463665 OK ( 5.86 sec) H2O_ADMM_MP2.inp -17.098151921321310 OK ( 8.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-mp2-4 (153 of 261) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hfx-stress (158 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731291230 OK ( 4.90 sec) H2_tz2p_lri_diag.inp -1.05776908391734 OK ( 1.58 sec) H2_tz2p_lri_ot.inp -1.10263848158345 OK ( 1.49 sec) O2_opt_lribas.inp 0.0001055025 OK ( 1.91 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 1.81 sec) O2_debug_ints.inp - OK ( 1.67 sec) H2O_lri_stress.inp -17.14960221355705 OK ( 1.52 sec) H2O_lri_inv_autoselect.inp -17.14529622380817 OK ( 0.68 sec) H2O_lri_shg.inp -10.25090613732516 OK ( 1.01 sec) H2O_lri_molopt.inp -17.16068950646984 OK ( 6.64 sec) H2O_lri_ppl.inp 0.00096169 OK ( 5.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-lrigpw (147 of 261) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-admm-1 (159 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664178 OK ( 0.82 sec) c8_broy.inp -43.77621008751247 OK ( 0.85 sec) c8_broy_gop.inp -44.22132785401232 OK ( 1.61 sec) c8_broy_gapw.inp -41.31719460954751 OK ( 1.59 sec) c8_broy_gapw_gop.inp -41.82739236901156 OK ( 3.00 sec) Ne_nlcc_md.inp -70.15254024270340 OK ( 3.18 sec) c8_broy_elpa.inp -43.77621008751620 OK ( 0.86 sec) Ne_GAPW_nlcc_md.inp -70.17028025545596 OK ( 2.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-sym-4 (160 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599534172673 OK ( 5.97 sec) 2H2O_dpa_2.inp -34.38594667151026 OK ( 5.58 sec) 2H2O_dpa_3.inp -34.38555819436208 OK ( 6.58 sec) 2H2O_dpa_4.inp -34.32111672691070 OK ( 5.60 sec) 2H2O_dpa_5.inp -34.38555827257206 OK ( 8.88 sec) 2H2O_dpa_6.inp -34.32111662121329 OK ( 7.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-sym-2 (161 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.13 sec) wat_freq_norot.inp 1736.710173 OK ( 0.13 sec) wat_freq_freeze.inp -37.593284 OK ( 0.10 sec) wat_mode_sel.inp - OK ( 0.12 sec) wat_mode_sel_range.inp - OK ( 0.08 sec) wat_md_vib_init.inp 165.644 OK ( 0.09 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.48 sec) N3dye_geoopt.inp 0.5616272352 OK ( 11.98 sec) N3dye_vib_bfgs.inp 1503.826126 OK ( 1.98 sec) N3dye_vib_bfgs2.inp 1721.151834 OK ( 0.83 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 0.85 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.78 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.24 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.73 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-5-vib (157 of 261) done in 26.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.03 sec) c_27_CdSb.inp - OK ( 0.04 sec) c_27_Cementite.inp - OK ( 0.07 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.07 sec) c_27_CrB.inp - OK ( 0.03 sec) c_27_Cu3Sb.inp - OK ( 0.04 sec) c_27_CuSbS2.inp - OK ( 0.05 sec) c_27_CuTe.inp - OK ( 0.06 sec) c_27_Fe2C.inp - OK ( 0.04 sec) c_27_FeB.inp - OK ( 0.05 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.05 sec) c_27_GeS.inp - OK ( 0.03 sec) c_27_gPu.inp - OK ( 0.02 sec) c_27_HgCl2.inp - OK ( 0.04 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.05 sec) c_27_MgB2C2.inp - OK ( 0.12 sec) c_27_MgB4.inp - OK ( 0.07 sec) c_27_MnP.inp - OK ( 0.04 sec) c_27_MoPt2.inp - OK ( 0.04 sec) c_27_PbCl2.inp - OK ( 0.04 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.04 sec) c_27_Sb2S3.inp - OK ( 0.05 sec) c_27_sGa.inp - OK ( 0.04 sec) c_27_SnS.inp - OK ( 0.03 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.07 sec) c_27_TiS2.inp - OK ( 0.04 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.04 sec) c_28_arsenic.inp - OK ( 0.04 sec) c_28_bPo.inp - OK ( 0.04 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.05 sec) c_28_CoU.inp - OK ( 0.06 sec) c_28_CuPt.inp - OK ( 0.06 sec) c_28_Ga4Ni.inp - OK ( 0.05 sec) c_28_NH3.inp - OK ( 0.06 sec) c_28_NiSSb.inp - OK ( 0.04 sec) c_29_Al12W.inp - OK ( 0.05 sec) c_29_aN2.inp - OK ( 0.03 sec) c_29_BC8.inp - OK ( 0.03 sec) c_29_bixbyite.inp - OK ( 0.15 sec) c_29_SC16.inp - OK ( 0.04 sec) c_29_skutterudite.inp - OK ( 0.04 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 ( 0.08 sec) c_31_AsCu3S4.inp - OK ( 0.03 sec) c_31_C3Pu2.inp - OK ( 0.06 sec) c_31_cl16.inp - OK ( 0.03 sec) c_31_Cu5Zn8.inp - OK ( 0.08 sec) c_31_Fe4C.inp - OK ( 0.03 sec) c_31_MgAgAs.inp - OK ( 0.05 sec) c_31_MgSnCu4.inp - OK ( 0.08 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.03 sec) c_31_zincblende.inp - OK ( 0.04 sec) c_32_Ag2O.inp - OK ( 0.04 sec) c_32_aPo.inp - OK ( 0.03 sec) c_32_aReO3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-gapw-3 (162 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-sym-5 (163 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 8.74 sec) ch3.inp 2.83902802E+01 OK ( 5.12 sec) ch4-admm.inp -7.10694505E+00 OK ( 6.20 sec) h2o.inp 1.26297506E+01 OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-ri-laplace-mp2 (164 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/LIBTEST test_01.inp - OK ( 6.09 sec) test_02.inp - OK ( 1.06 sec) test_pw.inp - OK ( 0.15 sec) test_pw_02.inp - OK ( 0.04 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 6.20 sec) test_pw_05.inp - OK ( 0.02 sec) test_cp_fm_gemm_01.inp - OK ( 1.30 sec) test_cp_fm_gemm_02.inp - OK ( 0.89 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 ( 0.12 sec) dbcsr_blocks_01.inp 20978908949.261909 OK ( 0.19 sec) dbcsr_blocks_02.inp 21229174127.238155 OK ( 0.19 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.16 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.18 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.17 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.11 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 ( 0.11 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 ( 2.61 sec) test_eri_mme_accuracy.inp - OK ( 0.72 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.04 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.77 sec) test_eri_mme_performance.inp - OK ( 1.93 sec) test_minimax.inp - OK ( 0.64 sec) test_shg_integrals_01.inp - OK ( 1.48 sec) test_shg_integrals_02.inp - OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/LIBTEST (156 of 261) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-pexsi (165 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287976 OK ( 4.63 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287977 OK ( 4.56 sec) CH3-BP-NONE.inp -7.36784986947981 OK ( 4.10 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172732 OK ( 4.57 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702648 OK ( 4.03 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348310 OK ( 6.17 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 5.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-sym-1 (166 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.03 sec) c_17_rutile.inp - OK ( 0.04 sec) c_17_sCrFe.inp - OK ( 0.09 sec) c_17_SeTl.inp - OK ( 0.04 sec) c_17_Si2U3.inp - OK ( 0.04 sec) c_17_SiU3.inp - OK ( 0.04 sec) c_17_TCC.inp - OK ( 0.04 sec) c_17_ThH2.inp - OK ( 0.02 sec) c_17_V4Zn5.inp - OK ( 0.05 sec) c_17_zircon.inp - OK ( 0.05 sec) c_1_AsKSe2.inp - OK ( 0.04 sec) c_1_FeS2.inp - OK ( 0.04 sec) c_21_bainite.inp - OK ( 0.04 sec) c_21_bquartz.inp - OK ( 0.04 sec) c_21_CrSi2.inp - OK ( 0.03 sec) c_21_Mg2Ni.inp - OK ( 0.04 sec) c_22_Al5C3N.inp - OK ( 0.06 sec) c_22_bgraphite.inp - OK ( 0.03 sec) c_22_BN.inp - OK ( 0.03 sec) c_22_moissanite4.inp - OK ( 0.03 sec) c_22_moissanite6.inp - OK ( 0.04 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.04 sec) c_23_Fe2P.inp - OK ( 0.04 sec) c_23_KAgCN2.inp - OK ( 0.05 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.05 sec) c_24_AlCCr2.inp - OK ( 0.05 sec) c_24_AlN3Ti4.inp - OK ( 0.07 sec) c_24_AsTi.inp - OK ( 0.03 sec) c_24_BNk.inp - OK ( 0.03 sec) c_24_CaCu5.inp - OK ( 0.03 sec) c_24_CaIn2.inp - OK ( 0.03 sec) c_24_CMo.inp - OK ( 0.05 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.03 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.04 sec) c_24_graphite.inp - OK ( 0.03 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.03 sec) c_24_InNi2.inp - OK ( 0.03 sec) c_24_lavesC14.inp - OK ( 0.03 sec) c_24_lavesC36.inp - OK ( 0.06 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.04 sec) c_24_londsalite.inp - OK ( 0.03 sec) c_24_MoS2.inp - OK ( 0.04 sec) c_24_Na3As.inp - OK ( 0.03 sec) c_24_Ni3Sn.inp - OK ( 0.03 sec) c_24_NiAs.inp - OK ( 0.03 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.05 sec) c_24_W2B5.inp - OK ( 0.06 sec) c_25_AgAuSe.inp - OK ( 0.04 sec) c_25_AlPS4.inp - OK ( 0.03 sec) c_25_BaS3.inp - OK ( 0.03 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.04 sec) c_27_aS.inp - OK ( 0.07 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.13 sec) c_27_CaCl2.inp - OK ( 0.03 sec) c_27_CaTiO3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-sym-2 (161 of 261) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-rpa-cubic-scaling (167 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gapw-3 CO.inp -113.27555193628881 OK ( 2.02 sec) CO_xastpxhh.inp -103.60211898341177 OK ( 5.97 sec) CO_xastpval.inp -113.27555193676112 OK ( 0.44 sec) CO_xastpxhh_loclist.inp -89.94440214385159 OK ( 1.17 sec) CO_xes_core1homo0.inp -112.77416154443723 OK ( 3.04 sec) CO_xes_core0.5.inp -103.51266887220295 OK ( 5.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gapw-3 (162 of 261) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-4-3 (168 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.17 sec) c_32_B6Cu.inp - OK ( 0.05 sec) c_32_BaHg11.inp - OK ( 0.08 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.13 sec) c_32_Ca33Ge.inp - OK ( 0.09 sec) c_32_Ca7Ge.inp - OK ( 0.18 sec) c_32_causterite.inp - OK ( 0.10 sec) c_32_cferrite.inp - OK ( 0.48 sec) c_32_Cr23C6.inp - OK ( 0.30 sec) c_32_Cr3Si.inp - OK ( 0.04 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.11 sec) c_32_Cu3Au.inp - OK ( 0.05 sec) c_32_diamond.inp - OK ( 0.10 sec) c_32_F3W3C.inp - OK ( 0.24 sec) c_32_fcc.inp - OK ( 0.12 sec) c_32_ferrite.inp - OK ( 0.10 sec) c_32_fluorite.inp - OK ( 0.18 sec) c_32_Ga4Ni3.inp - OK ( 0.16 sec) c_32_hausterite.inp - OK ( 0.10 sec) c_32_Heusler.inp - OK ( 0.29 sec) c_32_hferrite16.inp - OK ( 0.08 sec) c_32_hferrite54.inp - OK ( 0.15 sec) c_32_La2O3.inp - OK ( 0.07 sec) c_32_NaCl.inp - OK ( 0.22 sec) c_32_NbO.inp - OK ( 0.04 sec) c_32_NiTi2.inp - OK ( 0.17 sec) c_32_Pt3O4.inp - OK ( 0.05 sec) c_32_Sb2Tl7.inp - OK ( 0.08 sec) c_32_Si34.inp - OK ( 0.14 sec) c_32_Si46.inp - OK ( 0.10 sec) c_32_spinel.inp - OK ( 0.18 sec) c_32_UB12.inp - OK ( 0.17 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.03 sec) c_5_AgAuTe4.inp - OK ( 0.03 sec) c_5_AlCl3.inp - OK ( 0.03 sec) c_5_AsCu3S4.inp - OK ( 0.04 sec) c_5_aSe.inp - OK ( 0.09 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.04 sec) c_5_Au5Mn2.inp - OK ( 0.03 sec) c_5_AuTe2.inp - OK ( 0.04 sec) c_5_B2Pd5.inp - OK ( 0.05 sec) c_5_bSe.inp - OK ( 0.05 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.03 sec) c_5_CuO.inp - OK ( 0.03 sec) c_5_FeCaSi2O6.inp - OK ( 0.06 sec) c_5_GeS2.inp - OK ( 0.04 sec) c_5_HgBr2.inp - OK ( 0.02 sec) c_5_KClO3.inp - OK ( 0.03 sec) c_5_NiTi.inp - OK ( 0.03 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.22 sec) c_5_PdSn2.inp - OK ( 0.03 sec) c_5_Pu.inp - OK ( 0.04 sec) c_5_ZrO2.inp - OK ( 0.04 sec) c_7_AgZn.inp - OK ( 0.03 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.05 sec) c_7_FeTiO3.inp - OK ( 0.04 sec) c_7_PdAl.inp - OK ( 0.07 sec) c_8_AlF3.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/Fist/regtest-1-2 (169 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483252 OK ( 4.32 sec) RI_laplace_MP2_CH3.inp -7.261764758834909 OK ( 5.22 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493401 OK ( 5.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/Fist/regtest-1-3 (170 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 3.62 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 3.93 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 4.58 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 4.94 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 7.68 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005371130 OK ( 5.43 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644229774 OK ( 4.50 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 10.92 sec) G0W0_OH_PBE.inp 11.80 OK ( 6.74 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 2.40 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 6.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gw-cubic (151 of 261) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-rtp-2 (171 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.03 sec) c_8_Fe2P.inp - OK ( 0.04 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.03 sec) c_9_LiNbO3.inp - OK ( 0.04 sec) c_9_moissanite.inp - OK ( 0.03 sec) c_9_NiS.inp - OK ( 0.03 sec) c_s24_CrCl3.inp - OK ( 0.05 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.01 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 ( 0.01 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.01 sec) G_C5v.inp - OK ( 0.01 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.01 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.02 sec) G_C8.inp - OK ( 0.01 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.01 sec) G_D2.inp - OK ( 0.01 sec) G_D3d.inp - OK ( 0.01 sec) G_D3h.inp - OK ( 0.01 sec) G_D3.inp - OK ( 0.01 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.01 sec) G_D5.inp - OK ( 0.01 sec) G_D6d.inp - OK ( 0.01 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 ( 0.01 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.03 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.01 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.04 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.01 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 ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-sym-5 (163 of 261) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-6-3 (172 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615065 OK ( 1.21 sec) HeH-cdft-newton-fd1.inp -2.432124886236655 OK ( 4.08 sec) HeH-cdft-md-newton-1-1.inp -2.438122049249100 OK ( 2.29 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661488990 OK ( 2.30 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661486821 OK ( 2.53 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301788 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/Fist/regtest-15 (173 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137071533 OK ( 2.13 sec) si8_lsd_broy_wc_list.inp 992.1693045815 OK ( 1.93 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823918 OK ( 2.14 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 2.07 sec) c8_kerker.inp -44.11857062837823 OK ( 0.47 sec) c8_pmix.inp -43.56688833744317 OK ( 0.42 sec) c8_pmix_gapw.inp -41.11266625407767 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-hybrid-2 (174 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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 ( 0.02 sec) c_10_BaPtSb.inp - OK ( 0.02 sec) c_10_bB.inp - OK ( 0.44 sec) c_10_Bi2Te3.inp - OK ( 0.02 sec) c_10_bO2.inp - OK ( 0.02 sec) c_10_CaC6.inp - OK ( 0.05 sec) c_10_caswellsiverite.inp - OK ( 0.03 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 ( 0.04 sec) c_10_Mo2B5.inp - OK ( 0.05 sec) c_10_omega.inp - OK ( 0.03 sec) c_10_WC.inp - OK ( 0.03 sec) c_12_Al2CdS4.inp - OK ( 0.03 sec) c_12_BPO4.inp - OK ( 0.03 sec) c_13_MoNi4.inp - OK ( 0.04 sec) c_13_PdS.inp - OK ( 0.04 sec) c_13_Te4Ti5.inp - OK ( 0.03 sec) c_14_cristaobalite.inp - OK ( 0.04 sec) c_14_keatite.inp - OK ( 0.08 sec) c_14_ST12.inp - OK ( 0.03 sec) c_15_BaS3.inp - OK ( 0.03 sec) c_15_chalcopyrite.inp - OK ( 0.03 sec) c_15_PZT.inp - OK ( 0.02 sec) c_15_stannite.inp - OK ( 0.04 sec) c_17_Al2Cu.inp - OK ( 0.04 sec) c_17_Al3Ti.inp - OK ( 0.04 sec) c_17_Al3Zr.inp - OK ( 0.04 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.04 sec) c_17_aPa.inp - OK ( 0.02 sec) c_17_AsCuSiZr.inp - OK ( 0.03 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.19 sec) c_17_bBeO.inp - OK ( 0.04 sec) c_17_BCT5Si.inp - OK ( 0.02 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.06 sec) c_17_Cu2Sb.inp - OK ( 0.03 sec) c_17_CuTi3.inp - OK ( 0.03 sec) c_17_Ga2Hf.inp - OK ( 0.04 sec) c_17_gCuTi.inp - OK ( 0.02 sec) c_17_HoCoGa5.inp - OK ( 0.03 sec) c_17_In2S3.inp - OK ( 0.06 sec) c_17_In.inp - OK ( 0.04 sec) c_17_Ir3Si.inp - OK ( 0.04 sec) c_17_Mn12Th.inp - OK ( 0.05 sec) c_17_Mn3O4.inp - OK ( 0.05 sec) c_17_MoB.inp - OK ( 0.04 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.02 sec) c_17_NbNi8.inp - OK ( 0.04 sec) c_17_NbP.inp - OK ( 0.02 sec) c_17_PbO.inp - OK ( 0.02 sec) c_17_PPr4.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-dm-ls-scf-2 (175 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 0.95 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.43 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.01 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.86 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.88 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 0.99 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.46 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 0.97 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.40 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.38 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 1.96 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 1.77 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 1.73 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 0.82 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701469151 OK ( 2.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-cdft-4-2 (176 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 0.61 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 0.56 sec) water_3_dist.inp -0.146090953012E-03 OK ( 0.62 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.18 sec) water_hbonds_dist.inp 0.757996144599E-04 OK ( 0.63 sec) ethene.inp 0.300193181240E-02 OK ( 0.27 sec) butane.inp 0.465913117368E-01 OK ( 0.85 sec) deca_ala.inp -0.103615090453E+01 OK ( 1.93 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.38 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.55 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.29 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.28 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.29 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.28 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.25 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.13 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.31 sec) h2po4.inp -0.793833783008E+01 OK ( 0.50 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.32 sec) multi_frag.inp -0.417322869047E+01 OK ( 2.62 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 1.74 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.14 sec) water_intern.inp 0.326709021725E-02 OK ( 0.08 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.12 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.11 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/DFTB/regtest-nonscc (177 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.35 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.40 sec) H+.inp 0.016349647995117 OK ( 0.28 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.19 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896628 OK ( 0.04 sec) multipole_charge_check.inp -15.287641646632423 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 ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603410 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.11 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.15 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.29 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717490 OK ( 2.29 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.70 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.79 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 2.56 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104959 OK ( 2.34 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.19 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.17 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-1-3 (170 of 261) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-2 (178 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733577340726 OK ( 7.37 sec) test_pexsi.inp -103.006481136746459 OK ( 4.01 sec) test_entropic_pexsi.inp -31.161826984976283 OK ( 10.92 sec) rho_mixing_pexsi.inp -43.839713739186230 OK ( 18.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-pexsi (165 of 261) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SE/regtest-4 (179 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581143 OK ( 2.07 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728219 OK ( 2.64 sec) CH3-hybrid-handh-lsd.inp -39.50416074421293 OK ( 2.44 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535484 OK ( 2.46 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303134 OK ( 2.65 sec) NE-hybrid-HSE03-lda.inp -128.91384797313995 OK ( 2.29 sec) NE-hybrid-HSE06-lda.inp -128.80112152310471 OK ( 2.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hybrid-2 (174 of 261) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nmr-5 (180 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.13 sec) HeH-cdft-newton-fd1backward.inp -2.80099070056214 OK ( 1.08 sec) HeH-cdft-newton-fd2.inp -2.71319520811587 OK ( 1.33 sec) HeH-cdft-newton-fd1central.inp -2.76357626248666 OK ( 1.37 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852670020585 OK ( 3.63 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516508 OK ( 0.81 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831953331 OK ( 4.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-4-2 (176 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-shell-pol (181 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 0.34 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 1.20 sec) ace_ala_nme_pm6_02.inp -67.527159993653186 OK ( 1.18 sec) ace_ala_nme_pm6_03.inp -67.527159993653186 OK ( 1.27 sec) ace_ala_nme_pm6_04.inp -67.527160019356870 OK ( 0.82 sec) ace_ala_nme_pm6_05.inp -67.527160019356870 OK ( 0.84 sec) ace_ala_nme_pm6_06.inp -67.527160019356870 OK ( 1.02 sec) ace_ala_nme_pm6_07.inp -67.527159822622707 OK ( 1.16 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 1.33 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 1.33 sec) ace_ala_nme_pm6_10.inp -67.527164714464789 OK ( 0.92 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 0.98 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 0.96 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.28 sec) H2O-32-dftb-ls-5.inp -65.156508922082011 OK ( 0.35 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-dm-ls-scf-2 (175 of 261) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-stress (182 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.09 sec) ch2o-2.inp -5.82159061359820 OK ( 0.12 sec) ch2o-3.inp -5.81373413468792 OK ( 0.14 sec) ch2o-r.inp -5.81373413468792 OK ( 0.14 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969308 OK ( 0.13 sec) h2o-32_1.inp -131.08636939008778 OK ( 0.40 sec) h2o-32_2.inp -131.07999691054360 OK ( 0.48 sec) h2o-32_3.inp -131.07520911566408 OK ( 0.34 sec) h2o-32_4.inp -131.07520911521178 OK ( 2.44 sec) MoS.inp -2.99616182900092 OK ( 0.23 sec) n2.inp -4.86560729572791 OK ( 0.80 sec) s2.inp -4.83731808711857 OK ( 0.16 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.09 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.20 sec) h2o-32_atprop.inp -131.08636939008778 OK ( 0.42 sec) co2_1.inp -8.55586246566686 OK ( 0.07 sec) co2_2.inp -8.55586246566686 OK ( 0.06 sec) co2_3.inp -8.55586246566686 OK ( 0.06 sec) si_kp1.inp -10.06358203475392 OK ( 0.99 sec) si_kp2.inp - OK ( 5.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/DFTB/regtest-nonscc (177 of 261) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hirshfeld (183 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.24 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.30 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.23 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.08 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.09 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.08 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.09 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.07 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.19 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.07 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.24 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.07 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.07 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.20 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.43 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.39 sec) sod.inp 0.119421504330E+02 OK ( 0.18 sec) sod2.inp 0.119421504330E+02 OK ( 0.22 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.69 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.73 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.24 sec) H2O-ST_debug.inp 0.0000019780 OK ( 2.09 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.24 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.28 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 2.01 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 2.12 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-2 (178 of 261) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-image (184 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429504716 OK ( 4.74 sec) input_shell.inp -178.836492433049926 OK ( 5.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-shell-pol (181 of 261) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/NEB/regtest-4 (185 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.27 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.24 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.24 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.34 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.36 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.27 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.26 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.30 sec) fixed_points.inp 17.200199874623529 OK ( 0.01 sec) mtd_test0.inp -0.752844452873E-02 OK ( 5.78 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 5.43 sec) mtd_test0_cuthill.inp -0.876148634847E-02 OK ( 5.68 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 6.28 sec) mtd_test0_cuthillslow.inp -0.980794744894E-02 OK ( 6.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-15 (173 of 261) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-meta (186 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432163E-02 OK ( 1.29 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 2.14 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 2.00 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 3.89 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-stress (182 of 261) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-mp2-2 (187 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SE/regtest-4 4ring1.inp -596.99320464207540 OK ( 2.15 sec) 4ring2.inp -596.99253699898054 OK ( 2.38 sec) 5ring1.inp -747.21035426294509 OK ( 2.36 sec) 5ring2.inp -747.21035426294532 OK ( 2.13 sec) 5ring3.inp -747.20965558443959 OK ( 2.34 sec) 6ring1.inp -896.90110401255470 OK ( 2.21 sec) 6ring2.inp -896.90118006226976 OK ( 2.28 sec) 6ring3.inp -896.90058084917450 OK ( 2.17 sec) 6ring4.inp -896.90057395793349 OK ( 2.25 sec) 6ring5.inp -896.90289319870658 OK ( 2.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SE/regtest-4 (179 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ot-refine-2 (188 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.02 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.17 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.74 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 6.36 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 6.10 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 4.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nmr-5 (180 of 261) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-2-1 (189 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 0.28 sec) htest_2.inp -17.14603641519601 OK ( 0.33 sec) htest_3.inp -17.14603641519601 OK ( 0.39 sec) htest_4.inp -17.14603641519601 OK ( 0.27 sec) htest_5.inp -17.14603641519601 OK ( 0.30 sec) htest_6.inp -17.14603641519601 OK ( 0.36 sec) htest_7.inp -17.13771713041178 OK ( 0.37 sec) htest_8.inp -17.13771713041177 OK ( 0.42 sec) htest_9.inp -17.13771713041179 OK ( 0.43 sec) hlsd_1.inp -16.81101156813313 OK ( 0.44 sec) hlsd_2.inp -16.81101156813314 OK ( 0.69 sec) hlsd_3.inp -16.81101156813314 OK ( 0.47 sec) hlsd_4.inp -16.81101156813313 OK ( 0.44 sec) hlsd_5.inp -16.81101156813314 OK ( 0.68 sec) hlsd_6.inp -16.80070757658132 OK ( 0.71 sec) hlsd_7.inp -16.80070757658134 OK ( 0.64 sec) hlsd_8.inp -16.80070757658132 OK ( 0.85 sec) hlsd_9.inp -16.80070757658132 OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hirshfeld (183 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-dft-vdw-corr-1 (190 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976297 OK ( 2.70 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976297 OK ( 2.87 sec) Cu-H2-qmmm-image-2.inp -1.15440438005054 OK ( 2.71 sec) Cu-H2-qmmm-image-3.inp -1.11673069976316 OK ( 4.06 sec) Cu-H2-qmmm-image-4.inp -1.11520145054562 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-image (184 of 261) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/DFTB/regtest (191 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 10.58 sec) acid_water_meta.inp -79.84585655596867 OK ( 2.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-meta (186 of 261) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/xTB/regtest (192 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260898 OK ( 1.94 sec) 2gly_IT-NEB-CV.inp -1.78745287530312 OK ( 3.11 sec) 2gly_IT-NEB-CV-res.inp -1.79824935460054 OK ( 1.09 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294927760 OK ( 4.57 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84482658690172 OK ( 3.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/NEB/regtest-4 (185 of 261) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-9 (193 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482319 OK ( 8.41 sec) H2O-02.inp -17.157097357547652 OK ( 6.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-mp2-2 (187 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-gapw (194 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 2.50 sec) H2-vib_tc.inp -5.75138548 OK ( 2.53 sec) H2O-2.inp -17.14619644944914 OK ( 0.55 sec) H2O-3.inp -17.14553123442895 OK ( 0.62 sec) H2O-4.inp -17.14677584577026 OK ( 0.59 sec) ZrO.inp -62.20520122490129 OK ( 0.34 sec) Ar-12.inp -21.04251999575906 OK ( 0.56 sec) Ar-13.inp -21.12624107439709 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-2-1 (189 of 261) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-4-1 (195 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669217 OK ( 0.23 sec) h2o_ot_chol_diis_1.inp -17.13847256795214 OK ( 0.23 sec) h2o_ot_lwdn_1.inp -17.09607220197871 OK ( 0.21 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601361 OK ( 0.27 sec) o2_ot_chol_1.inp -31.70785812513003 OK ( 0.31 sec) o2_ot_chol_diis_1.inp -31.82229826058756 OK ( 0.35 sec) o2_ot_lwdn_1.inp -31.70373819277883 OK ( 0.31 sec) o2_ot_lwdn_diis_1.inp -31.81621403029242 OK ( 0.35 sec) h2o_ot_precond_2.inp -15.99989407904090 OK ( 0.12 sec) h2o_ot_precond_3.inp -15.99989407904090 OK ( 0.12 sec) h2o_ot_precond_5.inp -15.99918948167220 OK ( 0.12 sec) h2o_ot_precond_6.inp -15.99918948167220 OK ( 0.11 sec) h2o_ot_precond_7.inp -15.97103079420188 OK ( 0.12 sec) h2o_ot_precond_8.inp -15.97103079420189 OK ( 0.11 sec) h2o_ot_precond_10.inp -16.03148125390910 OK ( 0.12 sec) h2o_ot_precond_11.inp -16.03148125390910 OK ( 0.15 sec) no_ot_precond_2.inp -24.42342773822932 OK ( 0.18 sec) no_ot_precond_3.inp -24.42342773822932 OK ( 0.17 sec) no_ot_precond_5.inp -24.52785846600640 OK ( 0.20 sec) no_ot_precond_6.inp -24.52785846600640 OK ( 0.20 sec) no_ot_precond_7.inp -24.50843741735972 OK ( 0.24 sec) no_ot_precond_8.inp -24.50843741735972 OK ( 0.25 sec) no_ot_precond_10.inp -24.51330398781535 OK ( 0.21 sec) no_ot_precond_11.inp -24.51330398781535 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QMMM/QS/regtest-4 (196 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052111317 OK ( 1.41 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.16 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.08 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.07 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.02 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.27 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.19 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.30 sec) dftd3src1.inp -0.02610167828267 OK ( 2.52 sec) dftd3src2.inp -0.01190472610032 OK ( 5.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/TMC/regtest (197 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.10 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 ( 0.10 sec) epc_2.inp -4.07355023693330 OK ( 0.08 sec) epc_3.inp -4.10500910796087 OK ( 0.14 sec) epc_4.inp -4.07358020377115 OK ( 0.15 sec) fdeb_1.inp - OK ( 1.16 sec) fdeb_2.inp - OK ( 1.20 sec) fdeb_3.inp - OK ( 1.06 sec) fdeb_4.inp - OK ( 1.43 sec) fdeb_5.inp - OK ( 1.25 sec) fdeb_6.inp - OK ( 1.46 sec) fdeb_7.inp - OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/DFTB/regtest (191 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-1-1 (198 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.22 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.16 sec) wdimmc_scc.inp -5.76659939309739 OK ( 0.18 sec) wdimmc_nonscc.inp -5.76659939309739 OK ( 0.21 sec) epc_1.inp -5.77019903377017 OK ( 0.21 sec) epc_2.inp -5.77017237051011 OK ( 0.18 sec) epc_3.inp -5.77019903377017 OK ( 0.20 sec) epc_4.inp -5.77021119370205 OK ( 0.30 sec) fdeb_1.inp - OK ( 1.47 sec) fdeb_2.inp - OK ( 1.33 sec) fdeb_3.inp - OK ( 1.20 sec) fdeb_4.inp - OK ( 1.58 sec) fdeb_5.inp - OK ( 1.14 sec) fdeb_6.inp - OK ( 1.50 sec) fdeb_7.inp - OK ( 1.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/xTB/regtest (192 of 261) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-chi-1 (199 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728113 OK ( 1.37 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 1.53 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475009 OK ( 5.37 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 4.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/Fist/regtest-14 (200 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.21 sec) HeH-cdft-secant.inp -2.43380161366971 OK ( 1.74 sec) HeH-cdft-broyden-bt1.inp -2.43247404298153 OK ( 2.73 sec) HeH-cdft-broyden-bt2.inp -2.43226496743095 OK ( 2.61 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270791023000 OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-4-1 (195 of 261) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-10 (201 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566756 OK ( 9.46 sec) C2H4_GRRM.inp -13.92453880694734 OK ( 0.24 sec) h2o_GRRM.inp 1465.664690 OK ( 1.96 sec) C2H4_frozen_GRRM.inp -13.92453880694734 OK ( 0.26 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 1.41 sec) C2H4_SCINE.inp -13.13721155240709 OK ( 0.29 sec) h2o_SCINE.inp 1465.664690 OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gpw-9 (193 of 261) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ot-refine (202 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 1.98 sec) crys_per_qmmm_anal.inp -0.03306937253957 OK ( 1.69 sec) crys_per_qmmm_spln.inp -0.03306936689291 OK ( 1.71 sec) crys_per_qmmm_none.inp -0.08375440741161 OK ( 1.01 sec) acn-qmmm-re.inp -14.78512402427927 OK ( 0.53 sec) acn-conn-1.inp -291.98859131218262 OK ( 1.65 sec) wat_nacl.inp -16.691503876246998 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-cdft-1 (203 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.01 sec) TMC_1pot_H2ONH4.inp 0.20328768924022111 OK ( 0.10 sec) TMC_prot_reorder.inp 4.7761910846989588 OK ( 0.59 sec) TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.18 sec) TMC_PT.inp 0.55029051152245523 OK ( 0.12 sec) TMC_NPT.inp 4.4183527090890653 OK ( 0.27 sec) TMC_NPT_2pot.inp 4.7682876287348011 OK ( 0.73 sec) TMC_NPT_2pot_2.inp 4.7658426157334652 OK ( 0.54 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 0.30 sec) TMC_sub_box.inp - OK ( 0.50 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.07 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/TMC/regtest (197 of 261) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/SE/regtest_2 (204 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.19 sec) pot_input.inp 0.427871243040E-01 OK ( 0.05 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.05 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.05 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.05 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.07 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.07 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.06 sec) gmax.inp -0.108299222629E+01 OK ( 0.08 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.10 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.86 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.81 sec) argon.inp -0.211229963864E+00 OK ( 0.70 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.80 sec) water_1.inp 0.374760458659E-02 OK ( 1.05 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.15 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.16 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.13 sec) water_2.inp 0.268336530288E-02 OK ( 0.93 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-1-1 (198 of 261) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-mp2-1 (205 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 0.47 sec) h2o_ot_refine_2.inp -17.09533893327907 OK ( 0.54 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 0.58 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 0.55 sec) o2_ot_refine_1.inp -31.50322326962600 OK ( 0.87 sec) o2_ot_refine_2.inp -31.29867256671334 OK ( 0.83 sec) o2_ot_refine_diis_1.inp -31.68975974949757 OK ( 1.06 sec) o2_ot_refine_diis_2.inp -31.26277230138910 OK ( 0.89 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 0.81 sec) o2_ot_refine_roks.inp -31.23722653728790 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ot-refine (202 of 261) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gapw-2 (206 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668718 OK ( 1.19 sec) water-cdft-1.inp 7.980507208154 OK ( 0.33 sec) water-cdft-2.inp 7.980507208154 OK ( 0.30 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 ( 0.29 sec) water-cdft-6.inp 7.980507208154 OK ( 0.32 sec) water-cdft-9.inp 9.993315307080 OK ( 3.36 sec) water-cdft-7.inp 7.895327942825 OK ( 0.29 sec) water-cdft-8.inp 7.980463707323 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QMMM/QS/regtest-2-erf (207 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.71 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.90 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.83 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.97 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.83 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 1.05 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.04 sec) imp_test_21.inp 0.804574647188983 OK ( 0.04 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 ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.03 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.02 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.02 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-14 (200 of 261) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-md-lgvregion (208 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 1.83 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.00 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 5.05 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 5.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-chi-1 (199 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-2-swave (209 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.10 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.18 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.12 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.18 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.15 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.12 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.57 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.55 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.49 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.56 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.09 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.11 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.27 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.18 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.77 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.78 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-10 (201 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-8 (210 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.72 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.86 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.83 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.78 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.47 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.82 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.56 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.77 sec) Si_tersoff_qmmm.inp -3418.06809308961874 OK ( 3.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-cdft-2 (211 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 0.89 sec) NO2-ROKS.inp -203.77833570926904 OK ( 1.80 sec) C-levelshift.inp -37.44694658478164 OK ( 1.01 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 2.60 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-almo-eda (212 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012424 OK ( 4.96 sec) Li.inp -7.442887463667669 OK ( 6.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/Fist/regtest-gauss (213 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029995 OK ( 0.99 sec) langevin_regions-2.inp -34.29678091854694 OK ( 0.97 sec) langevin_regions-3.inp -34.28350497029994 OK ( 0.91 sec) langevin_regions-4.inp -34.28727330165907 OK ( 1.01 sec) langevin_regions-5.inp -34.36743843099330 OK ( 1.50 sec) langevin_regions-6.inp -34.36335813030992 OK ( 1.52 sec) langevin_regions-7.inp -34.37404120268135 OK ( 1.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-md-lgvregion (208 of 261) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SE/regtest-3-3 (214 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.21 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.41 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.46 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.24 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.31 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.26 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.36 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.34 sec) HeH-cdft-5.inp 0.1451730892978 OK ( 0.57 sec) HeH-cdft-6.inp 0.1451730892987 OK ( 0.61 sec) HeH-cdft-7.inp 0.1451730892978 OK ( 0.58 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.27 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-2 (211 of 261) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-epr-2 (215 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 1.87 sec) G87_2.inp -0.145433971013E+01 OK ( 1.98 sec) G96.inp -0.136974966200E+01 OK ( 1.89 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 1.85 sec) water.inp -0.217671791223E-04 OK ( 0.83 sec) water_vel.inp 0.326955141887E-03 OK ( 0.92 sec) water_2.inp 0.210987116850E-02 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-8 (210 of 261) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ot-1-vib (216 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073055426 OK ( 7.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-elpa-qr (217 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743673 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733717 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532481 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602523 OK ( 0.63 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 5.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-2-swave (209 of 261) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-all-electron (218 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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 ( 0.02 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 ( 0.03 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-2020-05-28_11-16-17/tests/Fist/regtest-gauss (213 of 261) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hybrid-1 (219 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796691 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633919 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165066 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555360 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.50 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 2.00 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146545 OK ( 2.11 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 2.29 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 2.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-2-erf (207 of 261) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/FARMING/regtest-1 (220 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519605 OK ( 1.61 sec) si128-elpa-qr.inp 0.24150048519605 OK ( 1.58 sec) si128-elpa-qr-unsafe.inp 0.24150048519605 OK ( 1.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/TMC/regtest_ana_post_proc (221 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.36 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.05 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.08 sec) TMC_ana_dip_cl.inp - OK ( 0.06 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.05 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.11 sec) TMC_ana_extend_trajectory.inp - OK ( 0.35 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/TMC/regtest_ana_post_proc (221 of 261) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/FE/regtest-1 (222 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.17 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 1.54 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 3.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-all-electron (218 of 261) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-9 (223 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881020 OK ( 1.93 sec) wfn_ex2.inp -636.12635360967454 OK ( 1.88 sec) wfn_ex3.inp -636.12635356502858 OK ( 2.18 sec) wfn_ex4.inp -636.12635359100091 OK ( 2.45 sec) H2O-4.inp -636.04298707893145 OK ( 3.25 sec) LiH.inp 1.045281E+01 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-ot-refine-3 (224 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.97 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.20 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/Fist/regtest-11 (225 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.71 sec) farming-2.inp - OK ( 0.72 sec) farming-3.inp - OK ( 0.37 sec) farming-4.inp - OK ( 0.68 sec) farming-5.inp - OK ( 0.99 sec) farming-6.inp - OK ( 0.35 sec) farming-7.inp - OK ( 0.54 sec) farming-8.inp - OK ( 0.62 sec) farming-9.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/FARMING/regtest-1 (220 of 261) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-as (226 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088575 OK ( 2.06 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104154 OK ( 2.00 sec) H2O-hybrid-pbe0.inp -76.31995335312666 OK ( 1.86 sec) H2O-hybrid-b3lyp.inp -76.37338940401854 OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hybrid-1 (219 of 261) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-rtp-1 (227 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 0.90 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 0.87 sec) vib-mixed.inp 2160.693948 OK ( 2.40 sec) dip-mixed.inp -17.248506334913024 OK ( 0.73 sec) vib-int-mixed.inp 2284.489403 OK ( 10.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ot-1-vib (216 of 261) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-13 (228 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 2.51 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 2.69 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 2.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/FE/regtest-1 (222 of 261) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nmr-3 (229 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.17 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.35 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.40 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.17 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.28 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.23 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.30 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-9 (223 of 261) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/NEB/regtest-2 (230 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.18 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.17 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.22 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.19 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.24 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 ( 0.20 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 ( 0.25 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-11 (225 of 261) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-3-1 (231 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-as h2o.inp -17.12434837130648 OK ( 1.22 sec) be.inp -14.49107600944465 OK ( 5.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-as (226 of 261) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683764 OK ( 0.34 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683764 OK ( 0.36 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232855 OK ( 0.68 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232862 OK ( 0.59 sec) h2o_ot_refine_3.inp -17.08884672065214 OK ( 0.25 sec) h2o_ot_refine_4.inp -17.11857283464189 OK ( 0.24 sec) o2_ot_refine_3.inp -31.60858514413308 OK ( 0.40 sec) o2_ot_refine_4.inp -31.58768162895742 OK ( 0.39 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.16 sec) h2o_ot_precond_2.inp -16.06790080254975 OK ( 0.16 sec) h2o_ot_precond_3.inp -16.02559849783371 OK ( 0.17 sec) h2o_ot_precond_4.inp -15.85782186391533 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-mom-1 (232 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/NEB/regtest-1 (233 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.37 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.61 sec) H2-rtp.inp -0.90223968349591 OK ( 0.88 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.12 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.84 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-rtp-1 (227 of 261) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-pao-3 (234 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 3.82 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.07 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.06 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-13 (228 of 261) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/optimize_input/regtest-1 (235 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775193 OK ( 1.09 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 0.82 sec) 2gly_EB-NEB.inp 49.27319370383506 OK ( 0.75 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/NEB/regtest-1 (233 of 261) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-spin-spin-1 (236 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846594592 OK ( 4.09 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104846887780 OK ( 4.06 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957458854 OK ( 2.57 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935899629 OK ( 2.30 sec) Cubic_RPA_CH3.inp -7.414901056476465 OK ( 5.06 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386950367 OK ( 3.43 sec) RPA_kpoints_H2O.inp -17.384612021187696 OK ( 21.55 sec) RPA_kpoints_H2O_batched.inp -17.384612021187692 OK ( 89.67 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520685 OK ( 8.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-rpa-cubic-scaling (167 of 261) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-properties/resp (237 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153458 OK ( 0.54 sec) He_pao_initguess_exp.inp -2.888972913350902 OK ( 0.31 sec) He_pao_initguess_fock.inp -2.888972913350902 OK ( 0.33 sec) He_pao_initguess_rotinv.inp -2.888972913350902 OK ( 0.34 sec) He_pao_initguess_gth.inp -2.888972913350902 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/QS/regtest-nmr-2 (238 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.17 sec) HeH-cdft-state-1.inp 0.048406444555 OK ( 1.42 sec) HeH-cdft-state-2-reversed.inp -1.819391902442 OK ( 1.68 sec) HeH-mixed-cdft-reversed-1.inp 616.641603572059 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/SE/regtest-3-1 (239 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 0.51 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 0.51 sec) h2o_pbe_mom_s2.inp -16.85959056543651 OK ( 0.56 sec) h2o_pbe_mom_s3.inp -16.81975343065703 OK ( 0.48 sec) h2o_pbe_t1.inp -16.96729857610812 OK ( 0.64 sec) h2o_pbe_mom_t2.inp -16.87080862224982 OK ( 0.51 sec) h2o_pbe_mom_t3.inp -16.82720533371021 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/Fist/regtest-field (240 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760515E+03 OK ( 0.37 sec) driver-restart.inp 0.1076965059321601E+03 OK ( 0.64 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/optimize_input/regtest-1 (235 of 261) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 3.58 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.21 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/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-2020-05-28_11-16-17/tests/FE/regtest-3 (241 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 0.88 sec) 2gly_DIIS-NEB.inp -2.62726002521104 OK ( 0.91 sec) 2gly_DIIS-SD-NEB.inp -0.92697352471838 OK ( 0.71 sec) 2gly_DIIS-SD-2.inp -1.06490775360933 OK ( 0.99 sec) 2gly_DIIS-DNEB.inp -1.91989337360657 OK ( 1.03 sec) 2gly_DIIS-SM.inp 1.75820641299356 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/NEB/regtest-2 (230 of 261) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-optbas (242 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-elpa (243 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-elpa H2O-6.inp -17.14603641519601 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-elpa (243 of 261) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-linearscaling (244 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-field efield.inp - OK ( 0.13 sec) dfield.inp - OK ( 0.09 sec) efield_md.inp 0.374760458659E-02 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-field (240 of 261) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SWARM/regtest-glbopt-1 (245 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.23 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.14 sec) H2.inp -0.037305167769230 OK ( 0.13 sec) H2O-MNDO.inp -12.913048351744969 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SE/regtest-3-1 (239 of 261) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.39 sec) CH3OH_periodic.inp 2.456029 OK ( 0.30 sec) graphite.inp -1.073313 OK ( 0.52 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.35 sec) graphite_REPEAT.inp 0.006058 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-properties/resp (237 of 261) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/TAMC/regtest (246 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS (247 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.38 sec) w3-filter.inp -51.14051793253241 OK ( 0.61 sec) w3-filter-2.inp -78.30555080313511 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-linearscaling (244 of 261) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/NEB/regtest-3 (248 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 1.53 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/FE/regtest-3 (241 of 261) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-lsroks (249 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845315 OK ( 0.64 sec) opt-1.inp -.46916008E+03 OK ( 2.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-optbas (242 of 261) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-lrigpw (250 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.24 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.17 sec) LJ10_mincrawl_1.inp -0.28421602E-01 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/SWARM/regtest-glbopt-1 (245 of 261) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/FE/regtest-2 (251 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.76 sec) ch4-gapw-issc-2.inp 0.1124132863261976E+01 OK ( 0.92 sec) no-gapw-issc-1.inp 0.2411285287395729E+03 OK ( 0.97 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.34 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.82 sec) he-polar-1.inp 0.136258E+02 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-spin-spin-1 (236 of 261) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-fftw (252 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 4.31 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nmr-2 (238 of 261) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-quip (253 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-quip (253 of 261) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/ATOM/regtest-libxc (254 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-lsroks O2.inp -31.43642997434276 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-lsroks (249 of 261) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-plumed2 (255 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097508 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QMMM/QS/regtest-lrigpw (250 of 261) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-sto (256 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.61 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/NEB/regtest-3 (248 of 261) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ri-laplace-mp2-cubic (257 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-fftw H2-big-1.inp -28.149134408985852 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-fftw (252 of 261) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-dm-ls-scf-4 (258 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/ATOM/regtest-libxc (254 of 261) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS C.inp -5.33863059845551 OK ( 3.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS (247 of 261) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-almo-trustr (259 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/Fist/regtest-plumed2 (255 of 261) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nlmo (260 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hfx-ri (261 of 261) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/TAMC/regtest dimer.inp -31.336010758659459 OK ( 3.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/TAMC/regtest (246 of 261) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 1.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/FE/regtest-2 (251 of 261) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-sto H2O_t1.inp -75.65968909944560 OK ( 2.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-sto (256 of 261) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705912363 OK ( 0.47 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912363 OK ( 0.55 sec) H2O-dft-ls-PROOT3.inp -17.031737715859997 OK ( 0.53 sec) H2O-dft-ls-PROOT4.inp -17.031737702677937 OK ( 0.48 sec) H2O-dft-ls-PROOT5.inp -17.031737600352216 OK ( 0.50 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156239 OK ( 0.48 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156235 OK ( 0.46 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156235 OK ( 0.48 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156164 OK ( 0.44 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162673 OK ( 0.45 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912363 OK ( 0.48 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912363 OK ( 0.46 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156235 OK ( 0.49 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156239 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-dm-ls-scf-4 (258 of 261) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 6.72 sec) Si-nlmos.inp 118.5296581662 OK ( 5.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-nlmo (260 of 261) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385613578850 OK ( 3.43 sec) FHchain-dogleg.inp -99.282920720495881 OK ( 7.66 sec) water-ionic-md-cauchy.inp -33.942336573062668 OK ( 2.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-almo-trustr (259 of 261) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086719794 OK ( 5.63 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944664 OK ( 5.41 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944657 OK ( 5.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-ri-laplace-mp2-cubic (257 of 261) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524357331 OK ( 2.57 sec) H2O-hfx-identity.inp -75.70775582861222 OK ( 3.45 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303453915 OK ( 6.20 sec) H2O-hybrid-b3lyp.inp -76.15358900493702 OK ( 0.64 sec) CH-hfx-ri-mo.inp -37.91967383839857 OK ( 0.73 sec) CH-hfx-ri-rho.inp -38.26006228356486 OK ( 4.67 sec) CH3-ADMM.inp -7.36918928538268 OK ( 2.91 sec) CH3-hfx-converged.inp -7.21317273070802 OK ( 8.99 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949245973 OK ( 10.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/tests/QS/regtest-hfx-ri (261 of 261) done in 45.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-05-28_11-16-17 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=89.67, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=23.000699999999856, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=15.598399999999929, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=9.4, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=6.189000000000002, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=3.33, 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 1230.00 seconds. -------------------------------------------------------------------------- Thu May 28 11:36:46 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-05-28 11:36:47+00:00