StartDate: 2020-10-26 12:53:23+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: d7391792f6eb30a7d8110956cb79f1d2a46025b9 CommitTime: 2020-10-26 09:50:11 +0100 CommitAuthor: abussy CommitSubject: Fixed GAPW meta-GGA bug Trying to pull image cp2k-toolchain-fedora... success :-) Trying to pull image cp2k-fedora-psmp... image not found. #################### Building Image cp2k-fedora-psmp #################### Dockerfile: /tools/docker/Dockerfile.test_psmp Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-fedora-arch-132:gittree-5906218-buildargs-48a8259 Sending build context to Docker daemon 71.17kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 0ab21b4d4f8e Step 3/9 : WORKDIR /workspace ---> Running in f9102ec401cc Removing intermediate container f9102ec401cc ---> 7233b981e852 Step 4/9 : COPY ./scripts/install_basics.sh . ---> a3ad2c0b5101 Step 5/9 : RUN ./install_basics.sh ---> Running in abcada8a76d2 Installing Fedora packages... done. Cloning cp2k repository... done. Removing intermediate container abcada8a76d2 ---> da17ebdf7ad6 Step 6/9 : COPY ./scripts/install_regtest.sh . ---> b9f24e2eeea4 Step 7/9 : RUN ./install_regtest.sh local psmp ---> Running in ca81b34198ed './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_valgrind.psmp' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.psmp' './local_valgrind.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.ssmp' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Removing intermediate container ca81b34198ed ---> d240dd7a4a4b Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 2d40331fb4c0 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "psmp"] ---> Running in 9cebaf03d990 Removing intermediate container 9cebaf03d990 ---> deebaeb06749 Successfully built deebaeb06749 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-fedora-psmp-arch-132:gittree-1f35309-buildargs-4e3e579 Pushing image cp2k-fedora-psmp... done. #################### Running Image cp2k-fedora-psmp #################### ========== Fetching Git Commit ========== CommitSHA: d7391792f6eb30a7d8110956cb79f1d2a46025b9 CommitTime: 2020-10-26 09:50:11 +0100 CommitAuthor: abussy CommitSubject: Fixed GAPW meta-GGA bug ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 51 input files and 0 errors. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/psmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version psmp -cp2kdir ../../../ /workspace/cp2k/tools/regtesting/do_regtest: line 626: ps: command not found *************************** testing started ****************************** started on Mon Oct 26 13:15:32 UTC 2020 configuration: local-psmp regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32 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: d7391792f6eb30a7d8110956cb79f1d2a46025b9 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: d2dfe6e25efde255f72ac27f542124b69c7af1c2 CommitTime: 2020-10-26 09:50:11 +0100 CommitAuthor: abussy CommitAuthorEmail: augustin.bussy@chem.uzh.ch CommitSubject: Fixed GAPW meta-GGA bug --------------------------- 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 115565 115565 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-10.2.0/bin/g++ AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__COSMA -D__ELPA -D__LIBPEXSI -D__QUIP -D__PLUMED2 -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__SPFFT -D__SIRIUS # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.10/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.15.1/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.12/include' -I/opt/cp2k-toolchain/install/sirius-7.0.0/include -std=c99 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.10/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.15.1/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.12/include' -I/opt/cp2k-toolchain/install/sirius-7.0.0/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.10/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -L'/opt/cp2k-toolchain/install/cosma-2.2.0/lib64' -Wl,-rpath='/opt/cp2k-toolchain/install/cosma-2.2.0/lib64' -L'/opt/cp2k-toolchain/install/elpa-2020.05.001/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2020.05.001/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -L'/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -L'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/lib' -L'/opt/cp2k-toolchain/install/plumed-2.6.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.6.1/lib' -L'/opt/cp2k-toolchain/install/gsl-2.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.6/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -L'/opt/cp2k-toolchain/install/spglib-1.15.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.15.1/lib' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.12/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.12/lib' -L'/opt/cp2k-toolchain/install/sirius-7.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.0.0/lib' LIBS = -lsirius -lspfft -lsymspg -lvdwxc -lhdf5 -lhdf5_hl -lgsl -lgslcblas -lplumed -ldl -lstdc++ -lz -ldl -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lcosma_pxgemm -lcosma -lgrid2grid -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lmpicxx -lopenblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (psmp) =========== mpif90 --version GNU Fortran (GCC) 10.2.0 Copyright (C) 2020 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (psmp) =========== /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gcc --version gcc (GCC) 10.2.0 Copyright (C) 2020 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (psmp) =========== ar V GNU ar version 2.34-5.fc32 Copyright (C) 2020 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (psmp) ========== make --version GNU Make 4.2.1 Built for x86_64-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 3.8.6 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc17 (Development Version) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=psmp (make output is written to /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/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 (0x00007ffe343f8000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.12/lib/libspfft.so.0 (0x00007f2aea413000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.15.1/lib/libsymspg.so.1 (0x00007f2aea3c2000) libhdf5.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5.so.200 (0x00007f2ae9ecc000) libhdf5_hl.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5_hl.so.200 (0x00007f2ae9ea6000) libgsl.so.25 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgsl.so.25 (0x00007f2ae9beb000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgslcblas.so.0 (0x00007f2ae9bae000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.6.1/lib/libplumed.so (0x00007f2ae9ba5000) libdl.so.2 => /lib64/libdl.so.2 (0x00007f2ae9b98000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libstdc++.so.6 (0x00007f2ae99c3000) libz.so.1 => /lib64/libz.so.1 (0x00007f2ae99a9000) libpthread.so.0 => /lib64/libpthread.so.0 (0x00007f2ae9987000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007f2ae9971000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f2ae974f000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f2ae9745000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007f2ae943c000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007f2ae9418000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.10/lib/libopenblas.so.0 (0x00007f2ae8899000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpifort.so.12 (0x00007f2ae881a000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgfortran.so.5 (0x00007f2ae8561000) libm.so.6 => /lib64/libm.so.6 (0x00007f2ae8419000) libmvec.so.1 => /lib64/libmvec.so.1 (0x00007f2ae83ed000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgomp.so.1 (0x00007f2ae83ac000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgcc_s.so.1 (0x00007f2ae8392000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libquadmath.so.0 (0x00007f2ae8349000) libc.so.6 => /lib64/libc.so.6 (0x00007f2ae817f000) /lib64/ld-linux-x86-64.so.2 (0x00007f2aea44a000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.6.1/lib/libplumedKernel.so (0x00007f2ae798c000) librt.so.1 => /lib64/librt.so.1 (0x00007f2ae7981000) -------------------------------------------------------------------------- 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-2020-10-26_13-15-32/test/UNIT/parallel_rng_types_unittest (1 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/UNIT/parallel_rng_types_unittest (1 of 265) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/test/UNIT/libcp2k_unittest (2 of 265) Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/test/UNIT/grid_collocate_unittest (3 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-corr_dipm (4 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-admm-gapw (5 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/UNIT/grid_collocate_unittest (3 of 265) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/UNIT/libcp2k_unittest (2 of 265) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-rs-dhft (6 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sos-mp2-lr (7 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-rpa-lr (8 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mp2-lr (9 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-xastdp (10 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-negf (11 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143970 OK ( 3.82 sec) H2O-srLDAlrMP2.inp -14.953293495369582 OK ( 5.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-rs-dhft (6 of 265) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-negf-fft (12 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 2.91 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 10.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-corr_dipm (4 of 265) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ri-rpa-axk (13 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661826 OK ( 6.92 sec) H2O-sos-mp2-lr.inp -16.861066997407882 OK ( 6.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sos-mp2-lr (7 of 265) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ri-rpa-rse (14 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753309 OK ( 7.60 sec) Cubic_RPA_RSE_H2.inp -1.174785704102109 OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ri-rpa-rse (14 of 265) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-hirshfeld-2 (15 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-negf li_chain.inp - OK ( 25.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-negf (11 of 265) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-hirshfeld (16 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373260570 OK ( 6.09 sec) H2O-mp2-gpw-lr.inp -16.964068900720939 OK ( 3.59 sec) H2O-ri-mp2-lr.inp -16.861821881789258 OK ( 4.83 sec) H2O-ri-mp2-lr-mme.inp -16.856287095036553 OK ( 12.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mp2-lr (9 of 265) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SIRIUS/regtest-1 (17 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958556704 OK ( 5.44 sec) H2O-ri-rpa-lr-mme.inp -16.851159582022131 OK ( 3.79 sec) H2O-rpa-axk-lr.inp -16.840956522831871 OK ( 9.24 sec) H2O-rpa-cubic-lr.inp -16.867724875646502 OK ( 5.87 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482756508 OK ( 3.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-rpa-lr (8 of 265) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-embed (18 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615106 OK ( 1.46 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.44 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.51 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.31 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.33 sec) HeH-cdft-3.inp 1.197176182617 OK ( 0.42 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-hirshfeld (16 of 265) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-pod (19 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.45 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 0.93 sec) HeH-cdft-state-2.inp 1.849710969771 OK ( 1.67 sec) HeH-mixed-cdft-1.inp 204.357138289277 OK ( 0.64 sec) HeH-mixed-cdft-2.inp 154.149819064084 OK ( 0.54 sec) HeH-mixed-cdft-3.inp -2.80477609770157 OK ( 0.59 sec) HeH-mixed-cdft-8.inp 204.357138289277 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-hirshfeld-2 (15 of 265) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-debug-1 (20 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 32.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-negf-fft (12 of 265) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-debug-2 (21 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405789695 OK ( 14.71 sec) RPA_AXK_H2O_svd.inp -17.230359322898128 OK ( 14.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ri-rpa-axk (13 of 265) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-debug-3 (22 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918426 OK ( 6.31 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918426 OK ( 6.20 sec) CH3-BP-CAUCHY.inp -7.34857884918429 OK ( 6.47 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959315 OK ( 4.19 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586207 OK ( 6.64 sec) H2O-ADMMP-OPTX.inp -16.84585714177491 OK ( 2.60 sec) O2-triplet-ADMMS.inp -31.32005439226610 OK ( 19.32 sec) MD-1.inp -8.05212222523922 OK ( 15.27 sec) H2-geo-ALL.inp -1.15560300364951 OK ( 12.34 sec) MD-2-ALL.inp -8.05318571883478 OK ( 14.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-admm-gapw (5 of 265) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-diag (23 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 27.93 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 30.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-debug-3 (22 of 265) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/xTB/regtest-1 (24 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 1.48 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.21 sec) H2O-B3LYP-full.inp 519.822873 OK ( 6.99 sec) H2O-B3LYP-full-restart.inp - OK ( 1.22 sec) CO-PBE0.inp 519.471902 OK ( 4.37 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 9.40 sec) H2O-32-ot_solver.inp 500.422869 OK ( 14.00 sec) Ne-pbc-truncated.inp 890.773794 OK ( 3.13 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 4.45 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 2.49 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 2.92 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 2.96 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 18.01 sec) CH3-PBE-uks.inp 265.243341 OK ( 17.87 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 3.70 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 4.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-xastdp (10 of 265) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/xTB/regtest-2 (25 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212945 OK ( 8.63 sec) hellium-pbe-4A.inp -4.96152027219929 OK ( 17.81 sec) hellium-pbe-5A.inp -4.96149931118301 OK ( 13.41 sec) ethylene-pbe-4A.inp -26.56120428945648 OK ( 11.44 sec) furane-pbe-4A.inp -80.83277823390672 OK ( 27.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-pod (19 of 265) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/xTB/regtest-3 (26 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 7.87 sec) h2o_polar.inp 0.164538039002E+02 OK ( 11.77 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 7.05 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 8.98 sec) h2o_gga.inp 0.163373158130E+02 OK ( 24.34 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 23.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-debug-1 (20 of 265) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/xTB/regtest-4 (27 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501127 OK ( 1.36 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.48 sec) H2O-32-xtb-ls-3.inp -92.315985244652168 OK ( 0.54 sec) H2O-32-xtb-ls-4.inp -92.315984055047466 OK ( 0.65 sec) H2O-32-xtb-ls-5.inp -92.315984900840050 OK ( 0.62 sec) H2O-32-xtb-ls-6.inp -92.315984055047466 OK ( 0.69 sec) H2O-32-xtb-ls-7.inp -92.315984880279345 OK ( 0.62 sec) H2O-32-xtb-ls-8.inp -92.315984903564384 OK ( 0.67 sec) H2O-xtb-tc2-1.inp -92.315984177510813 OK ( 0.63 sec) H2O-xtb-tc2-2.inp -92.315984177511325 OK ( 0.66 sec) H2O-32-xtb-trs4.inp -46.150675498649129 OK ( 0.40 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649129 OK ( 0.49 sec) h2o_vib.inp 1465.664690 OK ( 1.97 sec) tmol.inp -41.908538858132438 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/xTB/regtest-4 (27 of 265) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/xTB/regtest-5 (28 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SIRIUS/regtest-1 Au.inp -147.225566682699224 OK ( 20.69 sec) Fe.inp -253.637351773472460 OK ( 11.74 sec) Fe_dos.inp -253.637351773472460 OK ( 11.50 sec) He-full-potential.inp -2.834735459184339 OK ( 42.35 sec) SrVO.inp -156.376729565895971 OK ( 18.23 sec) LiF.inp -36.658529563440382 OK ( 3.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SIRIUS/regtest-1 (17 of 265) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/xTB/regtest-debug (29 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331277075E+02 OK ( 24.98 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 28.89 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 14.00 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 28.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-debug-2 (21 of 265) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-almo-strong (30 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 1.15 sec) H2O-field-gopt-lsd.inp -5.76960970095175 OK ( 2.66 sec) H2O-field.inp - OK ( 9.94 sec) H2O-field-lsd.inp -5.76948986131182 OK ( 0.61 sec) HF-field.inp -5.62817044142140 OK ( 1.22 sec) HF-field-gopt.inp -5.66007154626774 OK ( 1.05 sec) HF-field-debug.inp - OK ( 6.69 sec) HF-dfilter-debug.inp - OK ( 3.75 sec) HF-dfield-gopt.inp -5.66113975866155 OK ( 1.34 sec) HF-dfield.inp -5.66099020966660 OK ( 0.62 sec) HF-dfield-debug.inp - OK ( 3.46 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.20 sec) HF-loc-field-gopt.inp -5.66976248338795 OK ( 1.59 sec) HF-loc-field-debug.inp - OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/xTB/regtest-2 (25 of 265) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-elpa-2 (31 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.26 sec) h2o_rtp.inp -5.76549019124211 OK ( 4.30 sec) h2o_emd.inp -5.76683221354592 OK ( 3.07 sec) si8_wan.inp -14.36403406802526 OK ( 1.39 sec) si_kp.inp -14.75266668155254 OK ( 2.48 sec) tmol.inp -41.90853885813242 OK ( 0.73 sec) ch2o.inp -7.84456570305608 OK ( 0.26 sec) ch2o_print.inp -7.84456570305608 OK ( 0.34 sec) ch2o_cube.inp -7.84456570305608 OK ( 0.96 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.27 sec) ch2o_loc.inp -13.55045387785811 OK ( 1.30 sec) ch2o_mos.inp -7.84456570305608 OK ( 0.73 sec) si_print.inp -14.75266668154363 OK ( 2.27 sec) si_band.inp -14.75266668154364 OK ( 2.09 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.36 sec) graphite-stm.inp -7.91352193418847 OK ( 3.59 sec) si_dos.inp -14.75266668154364 OK ( 1.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/xTB/regtest-3 (26 of 265) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-5 (32 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484167 OK ( 0.35 sec) H2O-elpa-redistribute-forced.inp -16.973327966484167 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-elpa-2 (31 of 265) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Pimd/regtest-1 (33 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.46 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.40 sec) ch2o_lsd.inp -7.19650182424155 OK ( 2.49 sec) ch2o_smear.inp -7.19650182424155 OK ( 2.34 sec) tmol.inp -41.90853885813242 OK ( 0.55 sec) h2.inp -1.03458111733093 OK ( 0.47 sec) h2_kab.inp -0.99816595710837 OK ( 0.47 sec) h2o-md.inp -185.14802701162779 OK ( 7.75 sec) h2o_str.inp -5.76547341028038 OK ( 2.74 sec) h2o-atprop.inp -185.16704903779490 OK ( 7.94 sec) h2o-atprop0.inp -187.45499307089003 OK ( 1.29 sec) si_geo.inp -14.55678348978414 OK ( 1.73 sec) si_kp.inp -14.75431646565681 OK ( 22.59 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/xTB/regtest-1 (24 of 265) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Pimd/regtest-2 (34 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846677 OK ( 1.68 sec) He2-cdft-diag-1.inp -4.526329437291670 OK ( 1.72 sec) He2-cdft-diag-2.inp -4.526329530761015 OK ( 1.57 sec) He2-mixed-cdft-diag-1.inp 444.493157682012 OK ( 0.85 sec) He2-mixed-cdft-diag-2.inp 0.120864933551 OK ( 0.77 sec) He2-mixed-cdft-diag-3.inp 444.493471275989 OK ( 0.94 sec) He2-mixed-cdft-diag-5.inp 444.493471275989 OK ( 1.03 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 0.99 sec) He2-mixed-cdft-diag-7.inp 535.869873289153 OK ( 0.96 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112028073 OK ( 1.49 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417178307 OK ( 1.67 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790185265 OK ( 1.00 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520724 OK ( 9.80 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492833 OK ( 8.70 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075428110 OK ( 11.34 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177608 OK ( 11.62 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401329 OK ( 5.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-diag (23 of 265) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mp2-grad (35 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.50 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.51 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.04 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 3.27 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.51 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.11 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 1.27 sec) ch3br_nonbond.inp -11.78062802267188 OK ( 0.23 sec) ch3br_atprop_nonbond.inp -11.78101985876920 OK ( 16.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/xTB/regtest-debug (29 of 265) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-kp-2 (36 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102559 OK ( 0.65 sec) He2H-cdft-state-1a.inp 1.594524947129 OK ( 1.44 sec) He2H-cdft-state-1b.inp 0.515235783263 OK ( 2.79 sec) He2H-cdft-state-2a.inp 1.994632273701 OK ( 2.73 sec) He2H-cdft-state-2b.inp 1.852668458830 OK ( 1.38 sec) He2H-mixed-cdft-1.inp -6.84813719595437 OK ( 1.12 sec) He2H-mixed-cdft-2.inp -7.90368524203965 OK ( 1.19 sec) He2H-mixed-cdft-3.inp -5.78009324693105 OK ( 0.89 sec) He2H-mixed-cdft-4.inp -6.73674733849125 OK ( 4.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-5 (32 of 265) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-pao-2 (37 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716022 OK ( 7.72 sec) bn.inp -50.599959228811912 OK ( 10.43 sec) BNH2-sheet.inp -13.641848377424100 OK ( 7.90 sec) FH-chain.strong.inp -98.638850796748443 OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-almo-strong (30 of 265) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-tddfpt-2 (38 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 31.92 sec) ice.inp -46.31849039724636 OK ( 6.88 sec) ice2.inp -46.30633640910415 OK ( 19.12 sec) Ru_geo.inp -7.01246011343806 OK ( 14.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/xTB/regtest-5 (28 of 265) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-tddfpt-3 (39 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360949665 OK ( 21.95 sec) H2O_H2_pbe_mp2.inp -18.317851232513625 OK ( 20.58 sec) H2O_H2_pbe_rpa_restart.inp -18.361085676981581 OK ( 8.07 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805929890 OK ( 38.69 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711903 OK ( 6.38 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558174 OK ( 6.21 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244854 OK ( 11.55 sec) H2O_H2_pbe_grid.inp -18.324624974105014 OK ( 17.33 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387279 OK ( 5.40 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378199 OK ( 4.38 sec) H_H_given_embed.inp -0.490806789474795 OK ( 2.08 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164286 OK ( 30.50 sec) H2O_H2_pbe_FAB.inp -18.382658542703176 OK ( 27.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-embed (18 of 265) done in 208.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-p-efield (40 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106033166 OK ( 8.79 sec) H2O_grad_gpw.inp -16.990049478648860 OK ( 8.85 sec) H2_H2_no_freeHFX.inp -2.307711033963883 OK ( 4.71 sec) O2_dyn.inp -31.519148246527738 OK ( 6.06 sec) O2_dyn_mme.inp 0.50585576 OK ( 10.04 sec) CH_dyn_screen.inp -5.700371305321311 OK ( 9.21 sec) MOM_MP2_geoopt.inp -13.969020191639622 OK ( 9.84 sec) H2O_MD_mme.inp -17.056807611801172 OK ( 11.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mp2-grad (35 of 265) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mp2-stress (41 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 6.88 sec) ch2o_t2.inp 0.241502E+00 OK ( 11.57 sec) ch2o_t3.inp 0.182932E+00 OK ( 5.70 sec) ch2o_t4.inp 0.241502E+00 OK ( 3.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-tddfpt-3 (39 of 265) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ri-rpa (42 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 11.93 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 10.99 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 18.66 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 14.07 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 15.21 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 12.07 sec) no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 9.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-tddfpt-2 (38 of 265) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-kg (43 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25550171081E-01 OK ( 4.20 sec) H2O_stress_numdiag_mme.inp 7.69448733614E-02 OK ( 7.27 sec) H2_stress_num.inp -3.92969741545E+00 OK ( 13.40 sec) H2_stress_num_mme.inp -1.10026731244E+00 OK ( 8.47 sec) CH3_stress_an.inp 1.66383002179E+01 OK ( 9.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mp2-stress (41 of 265) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ec (44 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375806 OK ( 4.48 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243422 OK ( 3.94 sec) RI_RPA_CH3.inp -7.415612316029152 OK ( 5.34 sec) RI_RPA_H2O_SYRK.inp -17.145691221375806 OK ( 4.57 sec) RI_RPA_minimax_H_atom.inp -0.510122901484671 OK ( 2.33 sec) RI_RPA_H2O_minimax.inp -17.145691263471008 OK ( 4.76 sec) RI_RPA_H2O_PBE0.inp -17.122863632433319 OK ( 5.57 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055291 OK ( 7.57 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463747217 OK ( 2.65 sec) RI_RPA_H2O_svd.inp -17.145632690184613 OK ( 4.18 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844439 OK ( 4.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ri-rpa (42 of 265) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-4 (45 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-kg H2_MD.inp -3.154884541408316 OK ( 7.16 sec) H2_MD-2.inp -3.154887418577702 OK ( 6.08 sec) H2_MD-3.inp -2.128219668105985 OK ( 4.08 sec) H2-libxc.inp -3.045353063882915 OK ( 0.45 sec) H2-libxc-ot.inp -3.045353063674078 OK ( 1.61 sec) H2-libxc-diag.inp -3.045353063886819 OK ( 0.97 sec) geo-phase-1.inp -2.229629660778344 OK ( 9.41 sec) geo-phase-2.inp - OK ( 0.06 sec) H2_KG-1.inp -3.085715087444312 OK ( 0.44 sec) H2_KG-2.inp -3.226998421145841 OK ( 2.10 sec) H2_H2O-xcLC.inp -18.143825548681086 OK ( 0.93 sec) H2_H2O-xcLLP.inp -18.143534965542152 OK ( 0.92 sec) H2_H2O-xcPW86.inp -18.143043341041928 OK ( 0.90 sec) H2_H2O-xcPW91.inp -18.142668217740297 OK ( 0.94 sec) H2_H2O-xcT92.inp -18.143724635395202 OK ( 0.89 sec) H2_H2O_ks.inp -18.130229623675490 OK ( 2.40 sec) H2_H2O_lsks.inp -18.130225855669281 OK ( 2.12 sec) H2-none.inp -3.359679574710455 OK ( 1.48 sec) H2_H2O-vdW.inp -18.149003391709460 OK ( 1.00 sec) H2_H2O-lri.inp 0.00011458 OK ( 4.58 sec) H2_H2O-kglri.inp -18.315743039877901 OK ( 4.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-kg (43 of 265) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-8 (46 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 37.29 sec) Ar_2.inp -1055.79170847233195 OK ( 2.79 sec) Ar_3.inp -1055.30526447111311 OK ( 2.88 sec) Al_1_4.inp -8.27931596226245 OK ( 19.05 sec) H_sym.inp - OK ( 1.23 sec) cc1.inp -45.64761389790373 OK ( 17.31 sec) cc2.inp -46.03625569798419 OK ( 19.00 sec) C_bs.inp -11.26359819446581 OK ( 2.35 sec) C_band1.inp -45.08915810850817 OK ( 8.25 sec) C_band2.inp -45.08915810850817 OK ( 6.75 sec) C_band3.inp -45.08903830921294 OK ( 9.35 sec) ccn1.inp 12.8455 OK ( 5.40 sec) ccn2.inp 12.8456 OK ( 8.93 sec) ccn3.inp 3.7586 OK ( 3.25 sec) ccn4.inp 3.7586 OK ( 4.81 sec) cc2_lri.inp -55.63725191836127 OK ( 9.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-kp-2 (36 of 265) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-2-3 (47 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860866 OK ( 1.92 sec) H2O-field-gopt-lsd.inp -16.84348812829823 OK ( 3.09 sec) H2O-field.inp -15.90320150373307 OK ( 0.51 sec) H2O-field-lsd.inp -15.92914916395205 OK ( 0.92 sec) HF-field.inp -24.70767796237133 OK ( 4.20 sec) HF-field-gopt.inp -24.70292863029016 OK ( 12.29 sec) HF-field-debug.inp - OK ( 23.09 sec) HF-dfilter-debug.inp - OK ( 11.08 sec) HF-dfield-gopt.inp -24.70417205608794 OK ( 9.56 sec) HF-dfield.inp -24.70404339826436 OK ( 4.35 sec) HF-dfield-debug.inp - OK ( 16.94 sec) HF-loc-field.inp -24.70412191165764 OK ( 5.09 sec) HF-loc-field-gopt.inp -24.72100063320933 OK ( 13.95 sec) HF-loc-field-debug.inp - OK ( 10.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-p-efield (40 of 265) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sccs-3 (48 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328594 OK ( 0.94 sec) H2O_pao_exp.inp -17.202700832967729 OK ( 8.83 sec) H2O_pao_fock.inp -17.202700809208103 OK ( 18.55 sec) H2O_pao_rotinv.inp -17.202692126985930 OK ( 56.80 sec) H2O_pao_eq_prim.inp -17.202700829854223 OK ( 0.59 sec) H2O_pao_gth.inp -17.202684748185430 OK ( 22.82 sec) H2O_pao_exp_cluster.inp -17.202700830166606 OK ( 0.75 sec) H2O_pao_exp_cluster_sp.inp -17.202700461892146 OK ( 0.53 sec) H2O_pao_exp_sp.inp -17.202701089235180 OK ( 0.57 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 19.69 sec) H2O_pao_exp_hybrid.inp -17.202700830086560 OK ( 3.77 sec) H2O_pao_fock_hybrid.inp -17.202700806800927 OK ( 6.49 sec) H2O_pao_rotinv_hybrid.inp -17.202694072070805 OK ( 17.49 sec) H2O_pao_gth_hybrid.inp -17.202681595947020 OK ( 2.43 sec) H2O_ref2.inp -17.202822380855970 OK ( 1.11 sec) H2O_pao_rotinv_restart.inp -17.202811347291082 OK ( 1.13 sec) H2O_pao_check_grad.inp - OK ( 10.89 sec) H2O_pao_mixing.inp -17.204697953018183 OK ( 10.20 sec) H2O_pao_minimal.inp -17.140031230471109 OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-pao-2 (37 of 265) done in 195.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-5 (49 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153608 OK ( 0.97 sec) H2_H2O_ec.inp -18.464108628179215 OK ( 2.17 sec) H2_H2O_ecprim.inp -18.407102543305900 OK ( 1.99 sec) 2H2O_ecmao.inp -34.083890171069790 OK ( 6.79 sec) 2H2O_ecmao2.inp -34.502458683125219 OK ( 64.97 sec) H2O_ec.inp -17.262953794247277 OK ( 1.48 sec) HF_ec_dipole.inp -24.891706036834922 OK ( 3.55 sec) HF_ec_field.inp -24.890870603139042 OK ( 3.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ec (44 of 265) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hfx (50 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048855 OK ( 6.69 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110228 OK ( 8.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sccs-3 (48 of 265) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hfx-2 (51 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379977 OK ( 1.07 sec) H2O-sl.inp -16.68704759379970 OK ( 1.67 sec) H2O-lsd-c.inp -16.68704759379977 OK ( 1.13 sec) H2O-lsd-sl.inp -16.68704759379970 OK ( 1.68 sec) H2O-lsd-c_ic.inp -16.68704759379977 OK ( 1.22 sec) H2O-lsd-sl_ic.inp -16.68704759379970 OK ( 1.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hfx-2 (51 of 265) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-7-1 (52 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 39.99 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 42.11 sec) w512_pint_nose.inp 9.5780711530209022 OK ( 2.28 sec) w512_pint_gle.inp -3.5646497002021023 OK ( 2.65 sec) w512_pint_pile.inp 3.1079980573537349 OK ( 3.71 sec) w512_pint_piglet.inp 218.99114652708732 OK ( 28.87 sec) w512_pint_qtb_fp0.inp 3.1097152626526490 OK ( 4.07 sec) w512_pint_qtb_fp1.inp 3.1102704018034997 OK ( 4.37 sec) w512_pint_qtb_fp1-1.restart 8.5170440538049874 OK ( 5.10 sec) centroid_velocity_init.inp 0.32999751991202320 OK ( 0.38 sec) he32_density.inp -2.1415575929544192E-005 OK ( 3.43 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 24.50 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 9.61 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 24.86 sec) water-in-helium-striding.inp 9.2149634888322951E-002 OK ( 25.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Pimd/regtest-2 (34 of 265) done in 247.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mom-2 (53 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.15 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.19 sec) h2o_pint_qs_nve.inp -17.137404051037045 OK ( 5.65 sec) h2o_pint_qs_nose.inp -17.129537082566618 OK ( 5.76 sec) h2o_pint_qs_nose_restart.inp -17.129536882732687 OK ( 5.40 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.12 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.11 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.15 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.12 sec) he32_only.inp -2.1415575929544192E-005 OK ( 43.54 sec) he32_only_restart.inp -1.4377236656991897E-005 OK ( 40.48 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 45.13 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 44.57 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 42.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Pimd/regtest-1 (33 of 265) done in 275.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gw (54 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 0.80 sec) H2O-6.inp -17.14603641519600 OK ( 0.36 sec) H2-geo-1.inp -0.58531808518337 OK ( 0.74 sec) H2-geo-2.inp -1.12365243716355 OK ( 2.10 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.79 sec) H2-geo-4.inp -1.09108573600842 OK ( 4.97 sec) H2-geo-5.inp -1.15154865139474 OK ( 9.67 sec) Cu.inp -64.51883502594873 OK ( 0.88 sec) H2O-debug-1.inp -8.12084591824403 OK ( 2.07 sec) H2O-debug-2.inp -16.00183627257294 OK ( 1.08 sec) H2O-debug-3.inp -15.74262975093199 OK ( 0.72 sec) H2O-debug-4.inp -15.74262975093200 OK ( 0.88 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 3.84 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 7.18 sec) H2O-debug-7.inp -34.01122049555217 OK ( 6.28 sec) C2H4-meta.inp -14.34735860769573 OK ( 0.80 sec) test-pdb.inp -115.77996962551738 OK ( 1.82 sec) H2O+SC.inp - OK ( 1.28 sec) spin_restraint.inp -4.63868802467126 OK ( 2.03 sec) H2O-meta_g.inp -17.16168353866066 OK ( 3.14 sec) H2O-meta_hydro.inp -77.65379785769143 OK ( 3.00 sec) H2O-7.inp -17.14737299451026 OK ( 1.24 sec) H2O_wavelet_free.inp -16.59417144640766 OK ( 0.91 sec) H2O_wavelet_free2.inp -16.58217277110835 OK ( 0.88 sec) H2O_wavelet_XZ.inp -16.58705134722992 OK ( 0.79 sec) NO2-EFG-1.inp 0.2895206349757178E+00 OK ( 0.62 sec) H2O-8.inp -16.99998002341155 OK ( 0.73 sec) H2O-9.inp -17.16151288984269 OK ( 3.61 sec) H.inp -0.40345508311902 OK ( 0.68 sec) basis_none_1.inp -17.10569678759882 OK ( 9.44 sec) basis_none_2.inp -17.11076726695858 OK ( 7.45 sec) cell-1.inp -21.0495583581 OK ( 0.68 sec) cell-2.inp -21.0496558677 OK ( 0.61 sec) He3_multi_ddapc.inp -7.33496694469585 OK ( 1.20 sec) N.inp -9.66927782045864 OK ( 0.53 sec) N_notfixedMM.inp -9.66080047890016 OK ( 0.50 sec) h2o-otdiag.inp -17.09951347030525 OK ( 2.28 sec) h2o-diag.inp -16.10105776251674 OK ( 0.33 sec) h2o-diag-sub.inp -17.10796281427758 OK ( 0.70 sec) h2o-otdiag-lsd.inp -12.43939517338410 OK ( 2.99 sec) H2O-extpot.inp -17.140002715568315 OK ( 3.67 sec) H-extpot.inp 0.367583149161672 OK ( 1.15 sec) H2O-analytic_vee.inp -17.165089831920273 OK ( 4.99 sec) H2O-read_cube.inp -17.165069594404336 OK ( 2.23 sec) 2H2O_meta_welltemp.inp -34.16302155139648 OK ( 2.13 sec) ND3_meta_welltemp.inp -11.80921591725133 OK ( 1.30 sec) H2O-gapw.inp -17.13880431623745 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-4 (45 of 265) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-rel (55 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 3.63 sec) hcn_ts_r.inp 0.0841824038 OK ( 3.64 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.33 sec) hcn_ts_fix_e.inp -0.0641024036 OK ( 6.55 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 7.16 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 6.71 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 6.79 sec) hcn_md.inp -16.50121471895436 OK ( 4.51 sec) hcn_meta_coord.inp -16.65113632013777 OK ( 5.14 sec) hcn_meta_chaincoord.inp -16.64019903493639 OK ( 5.49 sec) hcn_meta_chaincoord_kind.inp -16.64019903493639 OK ( 5.33 sec) H2O_meta_pop.inp -17.15519747677538 OK ( 4.98 sec) H2O_meta_langevin.inp -17.16840574511803 OK ( 5.78 sec) Au13ico_mtd.inp -433.32355790139599 OK ( 9.15 sec) Au12_rmsd_AB_mtd.inp -397.79481882170694 OK ( 6.47 sec) Au12_rmsd_A_mtd.inp -397.77606915972240 OK ( 6.52 sec) H2O-tpss_lsd.inp -34.34058398103566 OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-2-3 (47 of 265) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-admm-qps (56 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.34 sec) si8_broy_stm.inp -30.92831595126388 OK ( 2.90 sec) si8_broy_wc.inp 1902.3462686831 OK ( 2.20 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 3.90 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 3.65 sec) si8_broy_dav_t300.inp -30.97124289411954 OK ( 2.88 sec) si8_broy_dav_t300_r.inp -31.06536104796956 OK ( 4.33 sec) si8_broy_dav_t5000_r.inp -31.15851464172581 OK ( 2.91 sec) si8_broy_dav_t300_lsd.inp -30.97300207097180 OK ( 5.60 sec) si8_broy_std_md.inp -31.06548770703428 OK ( 7.24 sec) si8_broy_dav_md.inp -31.07283550686709 OK ( 7.64 sec) si8_broy_davsparse_md.inp -31.06607603274029 OK ( 6.19 sec) si8_broy_ch.inp -30.95911274385506 OK ( 5.92 sec) mao_1.inp -34.30168601758587 OK ( 7.29 sec) mao_2.inp -34.30168601758587 OK ( 7.36 sec) mao_3.inp -34.30168601758587 OK ( 7.06 sec) mao_4.inp -16.76483187199723 OK ( 8.44 sec) mao_5.inp -17.15424637321078 OK ( 2.29 sec) local_energy.inp -34.30165995965530 OK ( 2.81 sec) local_stress.inp -31.06560242697211 OK ( 9.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-8 (46 of 265) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sccs-1 (57 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650710 OK ( 2.96 sec) si8_kerker.inp -31.15224294859111 OK ( 2.81 sec) si8_pulay.inp -31.16058546019442 OK ( 2.88 sec) si8_broy.inp -31.14863007620929 OK ( 2.74 sec) si8_pulay_md.inp -31.16148751713585 OK ( 10.29 sec) si8_pulay_skip.inp -31.16145405092684 OK ( 5.24 sec) si8_pulay_reduce.inp -31.16058546019468 OK ( 2.86 sec) si8_pulay_restore.inp -31.16058546019452 OK ( 3.10 sec) si8_pulay_inverse.inp -31.16058546019452 OK ( 2.60 sec) si8_pulay_inv_dbcsr.inp -31.16058546018990 OK ( 3.00 sec) si8_pulay_off.inp -33.01431207828287 OK ( 2.78 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986716 OK ( 2.99 sec) si8_pulay_mocubes.inp -31.16058546019466 OK ( 2.96 sec) si7c_kerker_test4.inp -32.89092890929135 OK ( 3.57 sec) si7c_kerker_test4_nopmix.inp -32.96309487122824 OK ( 3.72 sec) si7c_pulay_gapw.inp -32.83710556026522 OK ( 4.62 sec) si7c_broy_gapw.inp -32.76991775845810 OK ( 5.03 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208415 OK ( 6.39 sec) si7c_broy_gapw_a04_restart.inp -32.70494373738999 OK ( 1.20 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873950 OK ( 6.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-5 (49 of 265) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-kp-1 (58 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408371 OK ( 7.87 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606790 OK ( 9.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sccs-1 (57 of 265) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-kp-3 (59 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564026 OK ( 2.92 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855255 OK ( 3.60 sec) evGW_H2O_PBE.inp -17.052437673871971 OK ( 2.63 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855184268 OK ( 6.14 sec) evGW_OH_PBE.inp -16.414920515685441 OK ( 4.26 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185087825 OK ( 2.27 sec) G0W0_H2O_PBE_periodic.inp -17.144843116458762 OK ( 9.87 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 1.79 sec) evGW_OH_PBE_svd.inp -16.452864482286241 OK ( 3.93 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671356130 OK ( 2.33 sec) scGW0_H2O_PBE.inp -17.118441200805236 OK ( 2.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gw (54 of 265) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-slab (60 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-kp-3 cc1.inp -45.38964266770493 OK ( 24.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-kp-3 (59 of 265) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/ATOM/regtest-pseudo (61 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.09 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.23 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.26 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 1.96 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 1.83 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 1.21 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 1.28 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 1.29 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.14 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.24 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.29 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.50 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.14 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.47 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.51 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.48 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.17 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.21 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 1.43 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 1.24 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 1.54 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 1.59 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 1.95 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.39 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.28 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.39 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.36 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.27 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.26 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 1.41 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 1.41 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 1.35 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 1.53 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 1.51 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 1.45 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 2.91 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 2.94 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 3.21 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 3.24 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 2.40 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 5.35 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 2.24 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 2.15 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.89 sec) UO2-4x4x4-core-shell-debug.inp 0.000002134872 OK ( 1.22 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 0.70 sec) UO2-4x4x4-autofit.inp -948.240950199944564 OK ( 0.92 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.15 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.32 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.16 sec) UO2-2x2x2-coord-1.inp -77.461096471996328 OK ( 0.15 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.16 sec) UO2-2x2x2-coord-3.inp -77.461096471996271 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422832 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-7-1 (52 of 265) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/DFTB/regtest-scc (62 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499797 OK ( 10.90 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505702 OK ( 11.43 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146389 OK ( 15.38 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349956 OK ( 19.84 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153639 OK ( 16.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mom-2 (53 of 265) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/DFTB/regtest-scc-2 (63 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089186 OK ( 1.43 sec) H2O-hfx-2.inp -75.88215405089184 OK ( 1.36 sec) H2O-hfx-3.inp -75.90339016479530 OK ( 1.49 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.37 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 5.19 sec) H2O_pw.inp -3.7204188635 OK ( 2.26 sec) H2O_pw_a.inp -3.7270114713 OK ( 2.48 sec) H2O_pw_b.inp -1.9046706475 OK ( 2.24 sec) 4H2O-disk.inp -301.75610704461690 OK ( 3.73 sec) 4H2O-mix-disk-ram.inp -301.75610704461764 OK ( 3.79 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704461667 OK ( 7.16 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 13.44 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 8.29 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 9.67 sec) H2O-hfx-atprop.inp -16.95511512921456 OK ( 2.15 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.45 sec) H2O-hfx-ls-rtp.inp -16.83980778496802 OK ( 5.40 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496803 OK ( 5.21 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.41 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 10.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hfx (50 of 265) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/DFTB/regtest-debug (64 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.34 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.34 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.52 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/DFTB/regtest-debug (64 of 265) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-3 (65 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-rel h2o-1.inp -75.93975427734881 OK ( 4.04 sec) h2o-2.inp -75.93978939364560 OK ( 3.65 sec) h2o-3.inp -75.94409355465326 OK ( 13.56 sec) h2o-4.inp -75.95928404020680 OK ( 13.83 sec) h2o-5.inp -75.51398967238522 OK ( 12.98 sec) Hg_rel.inp -19596.66535593667140 OK ( 31.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-rel (55 of 265) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ot (66 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083886870 OK ( 6.66 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798082637242 OK ( 18.18 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 2.54 sec) H2O-ADMMS.inp -16.85334183947309 OK ( 3.32 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905326 OK ( 21.14 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257181 OK ( 30.82 sec) O2-triplett-ADMMS.inp -31.21968910689870 OK ( 5.48 sec) H2O-ADMMS-OPTX.inp -16.85655784132826 OK ( 2.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-admm-qps (56 of 265) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-1 (67 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 13.87 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 13.26 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 13.15 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 14.29 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 12.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-slab (60 of 265) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ps-implicit-2-1 (68 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.81 sec) base2.inp -4.08611630192435 OK ( 5.11 sec) base3.inp -4.08519715577319 OK ( 9.40 sec) str1.inp -4.08612900850098 OK ( 4.62 sec) str2.inp -32.67544573650539 OK ( 26.74 sec) str3.inp -4.08521550626912 OK ( 29.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/DFTB/regtest-scc-2 (63 of 265) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-rtp-3 (69 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-kp-1 c_1.inp -45.10384660417699 OK ( 7.02 sec) c_2.inp -45.68042106170505 OK ( 12.63 sec) c_3.inp -45.66762356227649 OK ( 8.19 sec) c_4.inp -45.66762356227649 OK ( 8.02 sec) c_5.inp -46.02680478900000 OK ( 4.31 sec) c_6.inp -45.65758013574229 OK ( 4.84 sec) c_gapw.inp -302.06260708591344 OK ( 8.02 sec) c_gapwxc.inp -45.66746891470723 OK ( 8.62 sec) cn_1.inp -49.27303752714865 OK ( 11.95 sec) c_dos.inp -45.65699752126600 OK ( 37.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-kp-1 (58 of 265) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dft-vdw-corr-3 (70 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.30 sec) ch2o-2.inp -5.75087368892706 OK ( 0.12 sec) ch2o-3.inp -5.75463060809440 OK ( 0.42 sec) H+.inp 0.23499952945092 OK ( 0.43 sec) ch2o-4.inp -5.75087369849490 OK ( 0.36 sec) ch2o-5.inp -5.75463063389097 OK ( 1.27 sec) ch2o.inp -5.75087391751537 OK ( 0.12 sec) ch2o-r.inp -5.75087391754637 OK ( 0.07 sec) ch2o-p.inp -5.75087391754636 OK ( 0.10 sec) co.inp -5.04980895105760 OK ( 0.08 sec) h2o-1.inp -130.55701160134808 OK ( 1.82 sec) h2o-2.inp -130.54671457543003 OK ( 1.56 sec) h2o-3.inp -130.53135445145833 OK ( 1.66 sec) h2o-4.inp -130.55701202522698 OK ( 1.66 sec) h2o.inp -130.41378131485649 OK ( 0.75 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.90 sec) ch2o-ot1.inp -5.75817760657270 OK ( 0.20 sec) ch2o-ot2.inp -5.60300975790437 OK ( 0.19 sec) ch2o-ot3.inp -5.74238713882780 OK ( 0.24 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.18 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.15 sec) h2o-5.inp -130.55701160134808 OK ( 2.14 sec) test-lsd.inp -5.75878702495210 OK ( 0.91 sec) fa_atprop.inp -5.75463073188988 OK ( 0.39 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.12 sec) h2o_atprop.inp -130.55609411129299 OK ( 5.85 sec) h2o_md.inp -130.43511524968500 OK ( 3.78 sec) h2o_emd.inp -4.06522754234820 OK ( 2.71 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.14 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.66 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.87 sec) h2o_hb_corr_2.inp -12.22963138587383 OK ( 2.30 sec) h2o_disp1.inp -130.41378131485649 OK ( 1.20 sec) h2o_disp2.inp -130.75835613183924 OK ( 1.14 sec) h2o_disp3.inp -130.76542984866686 OK ( 4.65 sec) h2o-6.inp -131.25337252595796 OK ( 4.29 sec) h2o-7.inp -131.26536755467671 OK ( 5.72 sec) h2o-atprop1.inp -130.77763634728424 OK ( 6.57 sec) h2o-atprop2.inp -131.68099550861831 OK ( 5.68 sec) h2o-atprop3.inp -131.33465894123020 OK ( 4.02 sec) c_kp1.inp -13.76936383448731 OK ( 7.02 sec) c_kp2.inp -13.76786043591554 OK ( 6.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/DFTB/regtest-scc (62 of 265) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-opt (71 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-3 H+.inp 0.01842623370790 OK ( 0.42 sec) H+.TI.inp 0.01842623370778 OK ( 0.43 sec) He2H-.inp -0.64219584509867 OK ( 0.37 sec) H+-bloechl.inp 0.01842328533394 OK ( 0.30 sec) He2H-bloechl-md.inp -0.53855807719347 OK ( 0.61 sec) He2H-bloechl.inp -0.33998448719791 OK ( 0.30 sec) H2O-bloechl.inp -17.15579833529065 OK ( 1.77 sec) H2O-bloechl-Spl.inp -17.15578542650806 OK ( 1.79 sec) H2O-bloechl-restraint.inp -17.14839328266349 OK ( 2.27 sec) CN.inp 0.751382 OK ( 0.41 sec) rsgrid-dist-1.inp -1.71460241033641 OK ( 1.61 sec) 2H2O_bsse.inp -0.000221 OK ( 1.15 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.91 sec) 3H2O_bsse.inp -1.271011 OK ( 3.22 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 3.07 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.50 sec) H2O-langevin-1.inp -17.14549194468278 OK ( 0.86 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 0.63 sec) H2O-ref-1.inp -17.14023455320291 OK ( 1.18 sec) H2O-ref-2.inp -17.14023455845743 OK ( 0.64 sec) H2O-ata.inp -17.14619624776079 OK ( 0.87 sec) CN-lowdin.inp 1.000000 OK ( 0.48 sec) H-ROKS.inp -0.47437344093798 OK ( 0.74 sec) N-ROKS.inp -9.72861898224377 OK ( 0.81 sec) O2-ROKS.inp -31.86289250218328 OK ( 2.40 sec) H+solv1.inp -0.10460403923651 OK ( 1.49 sec) H2O-solv.inp -14.76967241543186 OK ( 1.77 sec) H2O-solv2.inp -14.76967241543186 OK ( 1.71 sec) H2O-xc_none.inp -13.34544293762797 OK ( 1.47 sec) dynamics.inp -15.53408184297632 OK ( 0.40 sec) CH3OH.inp - OK ( 0.47 sec) rsgrid-dist-2.inp -17.15330028606844 OK ( 1.43 sec) rsgrid-dist-3.inp -16.47649111001176 OK ( 2.23 sec) dynamics-2.inp -17.19699427513589 OK ( 1.38 sec) ghost_overlap.inp -17.10554013359486 OK ( 1.22 sec) ghost_overlap_vdw.inp -17.10561530430215 OK ( 1.25 sec) NO2-mulliken.inp 1.000000 OK ( 1.75 sec) NO2-lowdin.inp 1.000000 OK ( 1.67 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053484 OK ( 0.64 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242795 OK ( 3.76 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577838 OK ( 16.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-3 (65 of 265) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hfx-block (72 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672483 OK ( 21.34 sec) H2plus2_implicit_md.inp -0.480570779548553 OK ( 14.32 sec) Hplus_dbl_cstr_md.inp -0.240556884153796 OK ( 7.69 sec) H2O_dbl_cstr_otcg.inp -17.21985837788871 OK ( 8.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ps-implicit-2-1 (68 of 265) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ls-rtp (73 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227775 OK ( 9.10 sec) C-HF-q4-semi.inp 7.4532331010 OK ( 8.69 sec) C-rsPBE-q4-semi.inp 7.3738759358 OK ( 7.86 sec) C-rsPBE-q4-num.inp 7.3738759279 OK ( 3.15 sec) C-rsPBE-q4-num-herm.inp 7.3738759817 OK ( 2.35 sec) H-B3LYP-q1.inp 2.5428627072 OK ( 9.17 sec) O-B97-q6.inp 30.4819188073 OK ( 9.97 sec) O-PBE0-q6.inp 2055.4450843683 OK ( 20.13 sec) O_KG.inp 0.9385716530E-01 OK ( 0.08 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.08 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.33 sec) C_nlcc_3.inp 21.5227069917 OK ( 6.58 sec) C_nlcc_4.inp 1463.9399633960 OK ( 31.51 sec) upf1.inp -5.352864657647 OK ( 0.42 sec) upf2.inp -5.363886120382 OK ( 0.50 sec) ecp1.inp -5.362932801635 OK ( 0.06 sec) ecp2.inp -5.362932801635 OK ( 0.08 sec) ecp3.inp -14.882766372377 OK ( 0.09 sec) C_basis1.inp -37.747721651890 OK ( 0.21 sec) C_basis2.inp -37.728835366125 OK ( 0.08 sec) C_basis3.inp -13.923782735900 OK ( 0.22 sec) C_grb.inp -5.360945665362 OK ( 0.54 sec) Li_NLCC.inp 0.5527955347 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/ATOM/regtest-pseudo (61 of 265) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/SE/regtest-force-mixing (74 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ot C2H4-init.inp -12.67942273926146 OK ( 0.32 sec) C2H4.inp -13.40449179131766 OK ( 1.54 sec) He2_ddapc_constraint.inp -5.12409717641054 OK ( 2.34 sec) He2_ddapc_constraint-2.inp -45.93928393849729 OK ( 2.19 sec) He2_ddapc_constraint-3.inp -6.83736408116134 OK ( 2.65 sec) He2_none.inp -5.14307655580264 OK ( 1.20 sec) He2_none_full_all.inp -5.14633419449015 OK ( 2.80 sec) He2_none_full_single.inp -5.14635296460555 OK ( 2.40 sec) He2_none_full_inverse.inp -5.14635321480516 OK ( 2.51 sec) He2_lumos.inp - OK ( 9.21 sec) H2O-geo-ot-evals.inp -16.79779859561365 OK ( 0.98 sec) H2O-geo-ot-mols.inp -33.56384349082483 OK ( 1.79 sec) H2O-geo-ot-pdos.inp -17.11010057083343 OK ( 3.07 sec) H2O-geo-pdos.inp -17.11090886162123 OK ( 2.96 sec) H2O-geo-pdos_comp.inp -17.11090886166302 OK ( 4.52 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083337 OK ( 5.74 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 4.42 sec) H2O-geo-ot-lumo-all.inp -17.08951226957505 OK ( 3.67 sec) sic_ddapc_rt.inp -13.49756236389769 OK ( 1.12 sec) He2_ddapc_constraint-4.inp -5.11306984458386 OK ( 2.15 sec) H2-BECKE-MD.inp -1.22343353229862 OK ( 9.94 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115975 OK ( 5.36 sec) sic_energy.inp -16.68885651353138 OK ( 0.49 sec) C2H4-elf.inp -13.40989428421631 OK ( 1.04 sec) He_a_xyz.inp -2.79892971636483 OK ( 0.21 sec) He_a_xz.inp -2.79892418663802 OK ( 0.17 sec) He_a_yz.inp -2.79892418663802 OK ( 0.20 sec) He_a_xy.inp -2.79892418663801 OK ( 0.20 sec) He_a_x.inp -2.79892988624923 OK ( 0.23 sec) He_a_y.inp -2.79892988624923 OK ( 0.19 sec) He_a_z.inp -2.79892988624923 OK ( 0.25 sec) H2O-geo-dos-1.inp -17.11090886164500 OK ( 2.61 sec) H2O-geo-dos-2.inp -17.11090886164510 OK ( 2.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ot (66 of 265) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-xc (75 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395037 OK ( 0.53 sec) NO2_lsd.inp -41.80953286582678 OK ( 1.61 sec) Ar-2.inp -21.04944231395037 OK ( 0.57 sec) Ar-3.inp -21.04610871679217 OK ( 0.41 sec) H2O_tddfpt.inp - OK ( 3.86 sec) H2O-tddfpt-saop.inp -17.25120086999109 OK ( 8.10 sec) Ar-4.inp -21.02354170107168 OK ( 0.98 sec) Ar-5.inp -20.99356122927982 OK ( 0.49 sec) pyridine.inp -57.88808976772959 OK ( 1.10 sec) Ar-12.inp -20.98454527375588 OK ( 0.21 sec) Ar-6.inp -63.10192148105104 OK ( 0.35 sec) Ar-7.inp -63.10192148105122 OK ( 0.33 sec) Ar-8.inp -63.10192148105122 OK ( 0.34 sec) Ar-9.inp -63.29915444324045 OK ( 0.54 sec) Ar-10.inp -63.29916456439260 OK ( 0.48 sec) Ar-11.inp -63.29916456439260 OK ( 0.49 sec) Ar-13.inp -21.19887770475324 OK ( 1.12 sec) K2.inp -0.37652979317666 OK ( 0.89 sec) H2.inp -1.06345574964566 OK ( 0.28 sec) H2O-geoopt.inp -17.15265559026883 OK ( 1.29 sec) H2O-fixed.inp -17.15247383327695 OK ( 1.32 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.40 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.40 sec) H2-inpp.inp - OK ( 0.33 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.40 sec) core_pp_1.inp -17.06757316686467 OK ( 0.25 sec) core_pp_2.inp -16.52445511182569 OK ( 0.35 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.11 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.39 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.25 sec) H2O-none.inp -17.64549062000245 OK ( 0.24 sec) H2O-noheader.inp -17.64549062000245 OK ( 0.22 sec) h4.t1.inp -2.09271001057910 OK ( 0.28 sec) h4.t2.inp -1.16908577343932 OK ( 0.34 sec) h4.t3.inp -2.02728809228925 OK ( 0.33 sec) h4.t4.inp 2.20545334174382 OK ( 0.33 sec) h4.t5.inp -2.09271001057910 OK ( 0.31 sec) h2.t1.inp -1.13667556232086 OK ( 3.60 sec) h2.t2.inp -1.13667556232085 OK ( 3.47 sec) Li2-0-SCF-PBE.inp -3.49794779473646 OK ( 12.64 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.55 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.51 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.54 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.52 sec) Ne_debug.inp -34.33457110264384 OK ( 2.27 sec) ghost_md.inp 0.00000000000000 OK ( 1.53 sec) hf.inp -19.51410572387467 OK ( 0.25 sec) He_PBE.inp -1.14398524502662 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-1 (67 of 265) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hfx-wfn-fitting (76 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903312 OK ( 4.00 sec) argon06.inp -85.18920856558482 OK ( 2.17 sec) argon07.inp -85.02497817793864 OK ( 4.78 sec) argon08.inp -85.02306261372595 OK ( 4.61 sec) argon09.inp -85.02787775598837 OK ( 2.60 sec) argon10.inp -85.02786470427139 OK ( 2.60 sec) argon11.inp -84.67837136855479 OK ( 4.76 sec) argon12.inp -84.67843111945338 OK ( 6.11 sec) argon13.inp -84.81673425599621 OK ( 3.41 sec) argon14.inp -84.69943317947232 OK ( 1.80 sec) argon-beef.inp -42.46387625350558 OK ( 7.50 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.35 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.37 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 3.77 sec) dftd3bj_t4.inp -84.2983390350 OK ( 2.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dft-vdw-corr-3 (70 of 265) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-tddfpt (77 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418980 OK ( 7.98 sec) H2-block-02.inp -5.92585104418980 OK ( 7.79 sec) H2-block-03.inp -5.92585104418980 OK ( 8.10 sec) H2-block-04.inp -5.92585104418980 OK ( 8.13 sec) H2-block-05.inp -6.05772455352327 OK ( 2.11 sec) H2-block-06.inp -5.79943194410651 OK ( 13.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hfx-block (72 of 265) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-tddfpt-stda (78 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718475 OK ( 4.78 sec) wfn_mix_1.inp -16.04727679178848 OK ( 2.20 sec) wfn_mix_2.inp -17.19408422718476 OK ( 7.96 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 6.94 sec) wfn_mix_loc-1.inp -16.86459883778871 OK ( 2.33 sec) wfn_mix_loc_mark-0.inp -17.18852591875700 OK ( 6.55 sec) wfn_mix_loc_mark-1.inp -16.75084004876655 OK ( 1.51 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.44 sec) H2O-delta-01.inp -16.81088193411482 OK ( 10.16 sec) H2O-delta-02.inp -17.17819891050897 OK ( 5.15 sec) H2O-delta-03.inp -16.81088185881683 OK ( 10.75 sec) H2O-delta-04.inp -17.17819854564582 OK ( 5.54 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 5.57 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 2.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-rtp-3 (69 of 265) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-libxc (79 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.03 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 ( 0.01 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 ( 0.03 sec) 1Ne_PBE0.inp -128.836041444427 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195051 OK ( 7.85 sec) 3H2_PBE.inp -0.79527067237614 OK ( 13.22 sec) 1H2_PBEsol.inp -1.14060061541948 OK ( 8.54 sec) 3H2_PBEsol.inp -0.77570074529871 OK ( 13.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-xc (75 of 265) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ps-implicit-2-2 (80 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.81 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.79 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 3.94 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 3.91 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 0.94 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.00 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 4.37 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 0.94 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.09 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 2.46 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 4.13 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 1.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-tddfpt (77 of 265) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-1 (81 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543738 OK ( 0.38 sec) geo_opt_cg_2pnt.inp -35.282422123859632 OK ( 0.43 sec) geo_opt_cg_fit.inp -35.282422125840149 OK ( 0.84 sec) geo_opt_cg_gold.inp -35.282422125930744 OK ( 0.67 sec) geo_opt_lbfgs.inp -35.282422125160927 OK ( 0.25 sec) cell_opt_direct_bfgs.inp -35.644084205321676 OK ( 0.65 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340732 OK ( 0.76 sec) cell_opt_direct_cg_gold.inp -35.644084195146824 OK ( 1.96 sec) cell_opt_direct_lbfgs.inp -35.644084204237039 OK ( 0.39 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653585 OK ( 2.44 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152098081 OK ( 1.12 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939379 OK ( 2.69 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084195580668 OK ( 2.16 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084193864579 OK ( 0.94 sec) cs_geo_opt_bfgs.inp -34.165775691654943 OK ( 0.49 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241951 OK ( 0.43 sec) cs_geo_opt_cg_fit.inp -34.165775838192239 OK ( 1.07 sec) cs_geo_opt_cg_gold.inp -34.165775835825670 OK ( 0.92 sec) cs_geo_opt_lbfgs.inp -34.165775670048319 OK ( 0.20 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233505 OK ( 0.75 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049041 OK ( 0.56 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578754 OK ( 1.73 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212121 OK ( 0.28 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 1.65 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395706377217 OK ( 0.87 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859452870 OK ( 1.64 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865727979 OK ( 1.41 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395836036892 OK ( 0.85 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266242 OK ( 0.44 sec) cell_sym_cubic.inp -129.122479136538090 OK ( 1.75 sec) cell_sym_hexagonal.inp -129.052065324179154 OK ( 2.12 sec) cell_sym_monoclinic.inp -129.286370332184447 OK ( 2.28 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702878264 OK ( 1.74 sec) cell_sym_none.inp -129.286370317896569 OK ( 1.97 sec) cell_sym_orthorhombic.inp -129.286369453678390 OK ( 1.69 sec) cell_sym_rhombohedral.inp -129.034371050828810 OK ( 1.39 sec) cell_sym_tetragonal_ab.inp -129.236924331610339 OK ( 1.65 sec) cell_sym_tetragonal_ac.inp -129.221951279931801 OK ( 1.71 sec) cell_sym_tetragonal_bc.inp -129.123186086819203 OK ( 1.67 sec) cell_sym_tetragonal.inp -129.236924351222768 OK ( 1.99 sec) cell_sym_triclinic.inp -129.286370286612652 OK ( 1.95 sec) cell_opt_constraint_none.inp -1210.562919201906425 OK ( 1.29 sec) cell_opt_constraint_xy.inp -1210.460826328857138 OK ( 0.97 sec) cell_opt_constraint_z.inp -1210.524637046951284 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-opt (71 of 265) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-6-2 (82 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055944 OK ( 3.61 sec) H2O-ls-emd-ewindow.inp 0.05293807927569 OK ( 2.80 sec) H2O-ls-emd-ngs.inp -17.02550719537808 OK ( 1.43 sec) H2O-ls-rtp-bch.inp -17.08907706662018 OK ( 1.53 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 2.44 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 0.63 sec) H2O-ls-emd-scf-restart.inp -17.08906866055944 OK ( 0.98 sec) H2O-ls-emd-mcweeny.inp -17.08906866055945 OK ( 3.00 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336567 OK ( 0.99 sec) emd-KG.inp -18.11820168769541 OK ( 1.78 sec) H2plus-ls-rtp.inp -0.52809706445685 OK ( 1.85 sec) H2plus-ls-rtp2.inp -0.53624161700166 OK ( 1.75 sec) H2O-ls-emd-mixing.inp -17.08894042536753 OK ( 5.95 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816873 OK ( 33.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ls-rtp (73 of 265) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-12 (83 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071333 OK ( 6.88 sec) CH3-PBE0.inp -7.36936246287983 OK ( 5.79 sec) CH3-PBE0_TC.inp -7.35880126707158 OK ( 12.05 sec) CH4-HSE06.inp -8.07752172778767 OK ( 4.93 sec) CH4-HSE06_2.inp -8.07752172778767 OK ( 5.03 sec) CH4-HSE06_TC_2.inp -8.07752172778768 OK ( 7.95 sec) CH4-rsLDA.inp -8.07876568953509 OK ( 5.61 sec) CH4-PBE0.inp -8.07859057522736 OK ( 4.29 sec) CH4-PBE0_TC.inp -8.06493647354285 OK ( 7.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hfx-wfn-fitting (76 of 265) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-lvlshift (84 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 68.60 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 13.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/SE/regtest-force-mixing (74 of 265) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-plus_u (85 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 3.94 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 9.81 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 2.36 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.25 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.29 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 1.91 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 3.86 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 1.61 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 2.66 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 2.63 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.70 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 2.64 sec) water_xTB.inp 0.185374E+00 OK ( 6.76 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 7.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-tddfpt-stda (78 of 265) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ps-implicit-1-3 (86 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626887047 OK ( 16.49 sec) H2O_mixed_periodic_planar.inp -17.23057683721701 OK ( 18.66 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192010 OK ( 9.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ps-implicit-2-2 (80 of 265) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-admm-4 (87 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249670 OK ( 9.74 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 9.11 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272427 OK ( 9.79 sec) si8_noort_broy_wc_direct_ene.inp 555.1771783704 OK ( 10.39 sec) si8_lsd_broy_stm.inp -30.92831595126387 OK ( 4.53 sec) si8_lsd_broy_wc_ene.inp 1440.4655685845 OK ( 3.81 sec) si8_lsd_broy_wc.inp 2032.3788465149 OK ( 3.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-6-2 (82 of 265) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/ATOM/regtest-1 (88 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223785 OK ( 5.36 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 5.17 sec) c2h2-gpw-off.inp -12.47387109223784 OK ( 5.38 sec) c2h2-gpw-off.inp 0.261219 OK ( 5.76 sec) c2h2-gpw-reduce.inp -12.47387109223784 OK ( 5.61 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 5.38 sec) c2h2-gpw-restore.inp -12.47387109223785 OK ( 5.18 sec) c2h2-gpw-restore.inp 0.261219 OK ( 5.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-lvlshift (84 of 265) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gw-ic-model (89 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205314702 OK ( 0.23 sec) H2O-qmmm-gauss-1.inp -16.70851092184274 OK ( 4.52 sec) H2O-qmmm-gauss-2.inp -16.86188849951837 OK ( 0.74 sec) H2O-qmmm-gauss-3.inp -16.83342020737276 OK ( 0.78 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.37 sec) H2O-qmmm-gauss-5.inp -16.86188849952111 OK ( 0.66 sec) H2O-qmmm-gauss-6.inp -16.78375982393608 OK ( 0.72 sec) H2O-qmmm-gauss-7.inp -16.89896479548827 OK ( 0.63 sec) H2O-qmmm-gauss-8.inp -16.87501328403210 OK ( 0.64 sec) H2O-qmmm-gauss-9.inp -16.69361998788434 OK ( 0.57 sec) H2O-qmmm-gauss-10.inp -16.76034008277714 OK ( 0.44 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.90 sec) H2O-qmmm-gauss-12.inp -16.85836829399435 OK ( 0.67 sec) H2O-qmmm-gauss-13.inp -16.67363982385215 OK ( 1.28 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.09 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.23 sec) H2O-qmmm-gauss-15.inp -17.1591059586 OK ( 0.69 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.32 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.38 sec) H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 2.18 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.18 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136430 OK ( 12.29 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620357932 OK ( 17.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-1 (81 of 265) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-almo-md (90 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 3.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gw-ic-model (89 of 265) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-pao-1 (91 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581153 OK ( 2.97 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470411 OK ( 4.00 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455465 OK ( 3.58 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474724 OK ( 7.70 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581153 OK ( 2.31 sec) H2O-hybrid-tpssh_libxc.inp -76.40913833393628 OK ( 2.63 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455855 OK ( 6.45 sec) H2O-tpssx_libxc.inp -33.88300963208438 OK ( 1.66 sec) diamond_br89_libxc_uks.inp -11.06581614908320 OK ( 31.84 sec) diamond_br89_libxc.inp -11.06581614908321 OK ( 15.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-libxc (79 of 265) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ri-mp2 (92 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 0.66 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 0.67 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.14 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.12 sec) water_massive.inp -0.643671130284E+01 OK ( 0.72 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 0.68 sec) acn-3.inp - OK ( 1.04 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.19 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.12 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.16 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.13 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.61 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 ( 0.07 sec) test_ub1.inp 3.217393655177664 OK ( 0.03 sec) test_ub2.inp 2.580760859555949 OK ( 0.02 sec) mfi.inp 0.433855168086E+00 OK ( 0.93 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 0.68 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 0.68 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 0.59 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.17 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.16 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.46 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.45 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 0.59 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 0.61 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.75 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 0.81 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 0.83 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.78 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 0.79 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 0.68 sec) interface.inp -0.582242994901E+00 OK ( 0.11 sec) interface-2.inp - OK ( 0.09 sec) mfi_geo.inp 0.1229559807 OK ( 0.73 sec) mfi_geo2.inp 0.0119785072 OK ( 1.27 sec) mfi_geo3.inp 0.0000039863 OK ( 1.25 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.74 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.60 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.77 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.65 sec) argon_opt_cell.inp -0.1961397778 OK ( 12.55 sec) argon_opt_cell_ks.inp -0.1951755589 OK ( 11.18 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.11 sec) Si_tersoff.inp -4.9278652447 OK ( 1.87 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.42 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 ( 0.02 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-12 (83 of 265) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-almo-2 (93 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012312 OK ( 10.42 sec) Ar_mixed_planar.inp -21.07446762463886 OK ( 9.08 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739778 OK ( 1.51 sec) Ar_spatial_dep_dielec.inp -33.08869360711061 OK ( 6.58 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132464 OK ( 19.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ps-implicit-1-3 (86 of 265) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nonortho (94 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142586 OK ( 1.52 sec) H2O-rks-otcg.inp 0.00810424621016 OK ( 2.03 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 1.67 sec) H2O-uks-otcg.inp 0.00708256744824 OK ( 3.07 sec) H2O-rks-diag-mulliken.inp 0.04016461164771 OK ( 1.67 sec) H2O-rks-otcg-mulliken.inp 0.04016161478553 OK ( 2.41 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 1.87 sec) H2O-uks-otcg-mulliken.inp 0.04340807277507 OK ( 2.74 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 0.84 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.31 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 1.22 sec) H2O-uks-otcg-lowdin.inp 0.03279099850875 OK ( 1.49 sec) H2O-rks-u_ramping.inp 0.04016157903416 OK ( 4.95 sec) H2O-uks-u_ramping.inp 0.04016672562099 OK ( 8.14 sec) H2O-rks-u_ramping_reset.inp 0.04016030369100 OK ( 6.46 sec) H2O-uks-u_ramping_reset.inp 0.04016518518720 OK ( 10.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-plus_u (85 of 265) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gapw-4 (95 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525971 OK ( 3.47 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448826015 OK ( 3.20 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205542260 OK ( 3.36 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448826014 OK ( 2.90 sec) MD-1.inp -8.09070010110909 OK ( 10.84 sec) MD-2_OT.inp -8.08815690678231 OK ( 10.01 sec) MD-2_no_OT.inp -8.08817594713424 OK ( 10.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-admm-4 (87 of 265) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/SE/regtest (96 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207361619 OK ( 9.18 sec) almo-md-full-x-then-scf.inp -136.986095054991779 OK ( 14.22 sec) almo-md-no-aspc.inp -136.473484272127507 OK ( 4.58 sec) xalmo-scf-md.inp -136.705599283542398 OK ( 8.90 sec) almo-md.inp -136.622582484209090 OK ( 5.61 sec) almo-md-wannier.inp -136.473478973445367 OK ( 3.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-almo-md (90 of 265) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-7-2 (97 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877219 OK ( 6.68 sec) RI_MP2_H2O_MME.inp -17.054236987687055 OK ( 2.75 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399839587 OK ( 4.40 sec) RI_MP2_CH3.inp -7.284101370683208 OK ( 3.88 sec) opt_basis_O_ext_init.inp -0.09704622652108 OK ( 5.97 sec) opt_basis_O_auto_gen.inp -0.09700205316741 OK ( 6.66 sec) opt_basis_O_num_func.inp -0.09706581109916 OK ( 6.20 sec) RI_MP2_CH3_auto.inp -7.283986189880475 OK ( 3.82 sec) RI_MP2_H2O_svd.inp -17.049450979836429 OK ( 2.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ri-mp2 (92 of 265) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nmr-uks-1 (98 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/ATOM/regtest-1 Ac.inp -24338.791030113985 OK ( 0.08 sec) Ag.inp -5315.691187428915 OK ( 0.38 sec) Al.inp -242.815232497790 OK ( 0.23 sec) Am.inp -30427.792798441511 OK ( 0.46 sec) Ar.inp -526.694446799817 OK ( 0.20 sec) As.inp -2260.822276847711 OK ( 0.33 sec) At.inp -21838.167125322670 OK ( 0.07 sec) Au.inp -19017.203789898005 OK ( 0.15 sec) Ba.inp -8135.267022793090 OK ( 0.11 sec) Be.inp -12.028666750855 OK ( 0.06 sec) Bi.inp -21538.492056252380 OK ( 0.56 sec) B.inp -24.642996122822 OK ( 0.26 sec) Bk.inp -29092.102935137158 OK ( 0.24 sec) Br.inp -2573.230344502085 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.12 sec) Cd.inp -4755.162250522530 OK ( 0.02 sec) Ce.inp -7580.953295739575 OK ( 0.20 sec) Cf.inp -32945.088998310348 OK ( 0.11 sec) C.inp -37.800453482379 OK ( 0.21 sec) Cl.inp -12.014421996940 OK ( 0.11 sec) Cm.inp -32145.587504854830 OK ( 0.10 sec) Co.inp -1380.064008932948 OK ( 0.20 sec) Cr.inp -1048.280115347617 OK ( 0.22 sec) Cs.inp -7783.852858867020 OK ( 0.35 sec) Cu.inp -1660.947580362260 OK ( 0.39 sec) Dy.inp -12424.359254432246 OK ( 0.30 sec) Er.inp -13365.376348109590 OK ( 0.26 sec) Es.inp -28975.418149043009 OK ( 0.03 sec) Eu.inp -11038.900942216113 OK ( 0.23 sec) Fe.inp -1269.185907354047 OK ( 0.05 sec) F.inp -24.155930244393 OK ( 0.08 sec) Fm.inp -31274.345815344706 OK ( 0.22 sec) Fr.inp -24256.533496930089 OK ( 0.25 sec) Ga.inp -141.305136524845 OK ( 0.09 sec) Gd.inp -10382.687670791554 OK ( 0.20 sec) Ge.inp -2076.605271023542 OK ( 0.49 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084761 OK ( 0.13 sec) Hg.inp -18489.969415112235 OK ( 0.48 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656371 OK ( 0.24 sec) I.inp -6277.337937891361 OK ( 0.02 sec) In.inp -5742.002592064511 OK ( 0.30 sec) Ir.inp -16809.392853649289 OK ( 0.38 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503371 OK ( 0.08 sec) La.inp -8907.178393447923 OK ( 0.09 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558623 OK ( 0.12 sec) Lu.inp -13847.754838320005 OK ( 0.09 sec) Md.inp -32034.920390459109 OK ( 0.14 sec) Mg.inp -199.838235999810 OK ( 0.04 sec) Mn.inp -1148.426745992358 OK ( 0.18 sec) Mo.inp -7.280764062212 OK ( 0.09 sec) Na.inp -162.164361900050 OK ( 0.50 sec) Nb.inp -3788.706944734590 OK ( 0.16 sec) Nd.inp -9285.360557295486 OK ( 0.52 sec) Ne.inp -128.741292431383 OK ( 0.41 sec) Ni.inp -1507.584369129009 OK ( 0.40 sec) N.inp -54.324392743876 OK ( 0.09 sec) No.inp -32781.062987846992 OK ( 0.09 sec) Np.inp -26324.227023421863 OK ( 0.10 sec) O.inp -74.916452218172 OK ( 0.07 sec) Os.inp -16293.593739778860 OK ( 0.18 sec) Pa.inp -25009.637645804305 OK ( 0.19 sec) Pb.inp -19523.620036653567 OK ( 0.37 sec) Pd.inp -4937.941493761924 OK ( 0.33 sec) P.inp -341.025422074613 OK ( 0.67 sec) Pm.inp -9651.249736044874 OK ( 0.24 sec) Po.inp -20670.502303047517 OK ( 0.22 sec) Pr.inp -8895.969300207924 OK ( 0.13 sec) Pt.inp -16995.855824396465 OK ( 0.12 sec) Pu.inp -27028.459891878891 OK ( 0.40 sec) Ra.inp -14723.104398983764 OK ( 0.08 sec) Rb.inp -2936.319637163684 OK ( 0.37 sec) Re.inp -15779.783125021482 OK ( 0.10 sec) Rh.inp -4682.991529519679 OK ( 0.07 sec) Rn.inp -21819.776384259454 OK ( 0.53 sec) Ru.inp -4438.882360361489 OK ( 0.20 sec) Sb.inp -6310.230407621406 OK ( 0.21 sec) Sc.inp -758.665287388327 OK ( 0.16 sec) Se.inp -2401.120959563850 OK ( 0.30 sec) Si.inp -289.360567005379 OK ( 0.22 sec) S.inp -398.093297681921 OK ( 0.23 sec) Sm.inp -10038.122558654823 OK ( 0.36 sec) Sn.inp -6019.814831869660 OK ( 0.22 sec) Sr.inp -3129.388218546492 OK ( 0.17 sec) Ta.inp -14795.474901677364 OK ( 0.25 sec) Tb.inp -11229.649115708387 OK ( 0.13 sec) Tc.inp -4206.714144398869 OK ( 0.10 sec) Te.inp -6614.277191170433 OK ( 0.30 sec) Th.inp -24362.665311389956 OK ( 0.31 sec) Ti.inp -849.069869775764 OK ( 0.25 sec) Tl.inp -18964.980392422643 OK ( 0.12 sec) Tm.inp -12943.673231341250 OK ( 0.37 sec) U.inp -25598.130377186135 OK ( 0.70 sec) V.inp -941.660675122607 OK ( 0.07 sec) W.inp -15283.018032218415 OK ( 0.24 sec) Xe.inp -5307.534782330837 OK ( 0.20 sec) Yb.inp -13395.794054369175 OK ( 0.14 sec) Y.inp -3333.557345854181 OK ( 0.10 sec) Zn.inp -1699.535304184786 OK ( 0.07 sec) Zr.inp -3536.662607697575 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/ATOM/regtest-1 (88 of 265) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hfx-periodic (99 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nonortho graphite.inp -0.195249325159E+02 OK ( 1.00 sec) graphite2.inp -0.197272966918E+02 OK ( 1.05 sec) graphite3.inp -0.195249325164E+02 OK ( 0.92 sec) graphite-stm.inp - OK ( 8.35 sec) graphite-lumo.inp -15.517030 OK ( 2.14 sec) graph_b111.inp 2.15956187930E+01 OK ( 10.44 sec) graph_b111_gapw.inp 1.70660769659E+01 OK ( 13.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nonortho (94 of 265) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hybrid-4 (100 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916494 OK ( 0.75 sec) H2_pao_exp.inp -1.160920889695268 OK ( 13.58 sec) H2_pao_fock.inp -1.160920879047902 OK ( 11.74 sec) H2_pao_rotinv.inp -1.160920882476223 OK ( 2.85 sec) H2_pao_gth.inp -1.160920853937407 OK ( 7.51 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.28 sec) H2_pao_exp_checkgrad.inp - OK ( 1.76 sec) H2_pao_fock_checkgrad.inp - OK ( 3.27 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.04 sec) H2_pao_gth_checkgrad.inp - OK ( 6.62 sec) H2_pao_fock_checkforces.inp - OK ( 2.36 sec) H2_pao_rotinv_checkforces.inp - OK ( 2.57 sec) H2O_hybrid_ML.inp -17.187378917574907 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-pao-1 (91 of 265) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gapw (101 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.60 sec) mol.inp -0.713831957463E+02 OK ( 13.66 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.24 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.24 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.06 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.08 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.38 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.55 sec) water_3_full.inp -12.8190719912 OK ( 0.88 sec) water_3_full_num.inp -12.8190719693 OK ( 0.93 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.70 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.94 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.78 sec) zwitt.inp -0.336338875788E+02 OK ( 3.44 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 4.22 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 4.65 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 4.72 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 6.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/SE/regtest (96 of 265) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nmr-6 (102 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649560505 OK ( 3.09 sec) almo-no-deloc.inp -137.557304847837145 OK ( 2.40 sec) s-almo-no-deloc.inp -376.100811039362156 OK ( 5.01 sec) s-almo-no-deloc-odd-ne.inp -115.255611360340353 OK ( 4.60 sec) FH-chain.inp -98.108319996507561 OK ( 3.01 sec) ion-pair.inp -115.006279639491183 OK ( 24.16 sec) LiF.inp -127.539319485677851 OK ( 10.40 sec) zero-electron-frag.inp -98.728605260075270 OK ( 4.74 sec) matrix-iterate.inp -127.379124535160571 OK ( 13.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-almo-2 (93 of 265) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ot-1 (103 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gapw-4 CO.inp -111.98853660284649 OK ( 0.70 sec) CO_xastpxfh.inp -92.34078808081571 OK ( 1.97 sec) CO_xastpxfh_locall.inp -92.76703520816153 OK ( 2.34 sec) CO_xastpxfh_150Ry.inp -92.84739365620236 OK ( 3.08 sec) CO_xastpxfh_pdos.inp -92.34078808081571 OK ( 2.71 sec) H2O_gpw.inp -17.10774257570841 OK ( 2.73 sec) Ne-BP.inp -128.04346037104057 OK ( 2.55 sec) H2O_gpw_full_gapw.inp -17.10774257570841 OK ( 2.79 sec) H2O_Onopaw.inp -17.10774257570841 OK ( 2.73 sec) H2O_allnopaw.inp -16.14000416635106 OK ( 19.95 sec) H2O_Hnopaw_pp.inp -14.67461500143104 OK ( 0.46 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 0.99 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.03 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.03 sec) H2O_Onopaw_gop.inp -17.10699808931169 OK ( 2.27 sec) Fe.inp -1169.32261586005529 OK ( 0.52 sec) H2O_constant_extpot_GAPW.inp -17.15693243216127 OK ( 2.72 sec) H2O_uniform_efield_GAPW.inp -17.15696477358688 OK ( 4.08 sec) O2_xas_beta_spin.inp -20.79715367779693 OK ( 4.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gapw-4 (95 of 265) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-cdft (104 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.36 sec) CH4-PBE0_TC.inp -7.94392207394993 OK ( 3.72 sec) CH3-PBE0_TC.inp -7.34351803811808 OK ( 4.57 sec) CH3-PBE0_TC_LRC.inp -7.35848767039029 OK ( 6.31 sec) CH4-PBE0_TC_LRC.inp -7.96099821193445 OK ( 5.00 sec) farming-1.inp - OK ( 8.24 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853514 OK ( 1.39 sec) Ne-periodic-shortrange.inp -772.98184640121099 OK ( 5.76 sec) wB97X-V.inp -1.11098988553847 OK ( 2.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hybrid-4 (100 of 265) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest-2-2 (105 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420345 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482422974 OK ( 0.15 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549223 OK ( 0.30 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310697 OK ( 0.32 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.39 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741809 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333243 OK ( 0.39 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839851 OK ( 0.37 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699593 OK ( 0.54 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184935005 OK ( 0.46 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.33 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.29 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843856 OK ( 0.34 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997935 OK ( 0.39 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055707 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735651 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 0.36 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.49 sec) UO2-switch2binary_restart-1.inp -77.426302152735062 OK ( 0.50 sec) UO2-switch2binary_restart-2.inp -77.379440574247937 OK ( 0.46 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358864 OK ( 0.57 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737816 OK ( 0.75 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 0.86 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617041 OK ( 0.91 sec) UO2-2x2x2-genpot_units.inp -77.461096432231145 OK ( 0.52 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232752 OK ( 0.31 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309429 OK ( 0.45 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722132 OK ( 0.40 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 0.58 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.29 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101305 OK ( 0.48 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618482 OK ( 0.39 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459780 OK ( 0.72 sec) UO2-2x2x2-cascade-1.inp -77.223324647988534 OK ( 2.23 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455317 OK ( 0.28 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089539 OK ( 0.28 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 0.30 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266393 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972895 OK ( 0.30 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232766 OK ( 0.28 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377254 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915464 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.34 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070537 OK ( 0.50 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067240 OK ( 0.21 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070566 OK ( 0.22 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853825 OK ( 1.77 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827848709 OK ( 0.20 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854791 OK ( 0.19 sec) UO2-4x4x4-fixd.inp -619.588154772238568 OK ( 0.59 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 0.85 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 0.89 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.03 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-7-2 (97 of 265) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gapw-1 (106 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504458430 OK ( 2.64 sec) H2O-trunc-auto.inp -75.99943504458427 OK ( 2.57 sec) H2O-coul-0.inp -76.02314790926960 OK ( 1.91 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 4.32 sec) CH3-trunc-auto.inp -39.13005530688504 OK ( 3.03 sec) CH3-trunc-1.inp -39.36116309707273 OK ( 3.54 sec) CH3-trunc-auto-md.inp -0.387264302079E+02 OK ( 6.76 sec) CH3-coul-0.inp -39.39910229689030 OK ( 3.34 sec) h2o-respa.inp -76.02310918725311 OK ( 13.94 sec) h2o-respa_restart.inp -76.02267217093843 OK ( 9.49 sec) H2O-id-auto.inp -88.00800458675093 OK ( 1.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hfx-periodic (99 of 265) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ps-implicit-1-1 (107 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681314E+03 OK ( 4.93 sec) O2-UKS-NMR-2.inp 0.681850E+03 OK ( 5.37 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 5.05 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.06 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 5.55 sec) O2-UKS-NMR-6.inp 0.681793E+03 OK ( 5.63 sec) O2-UKS-NMR-7.inp 0.681231E+03 OK ( 5.51 sec) O2-UKS-NMR-8.inp 0.681850E+03 OK ( 5.85 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 5.32 sec) O2-UKS-NMR-10.inp 0.681231E+03 OK ( 5.30 sec) O2-UKS-NMR-11.inp 0.681796E+03 OK ( 5.76 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 6.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nmr-uks-1 (98 of 265) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-pao-4 (108 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414026 OK ( 0.63 sec) H2O-gapw-all.inp -75.88129901177506 OK ( 0.74 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.27 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.37 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.35 sec) H2O-gapwxc-gth.inp -17.16421780562361 OK ( 1.46 sec) H2S-gapw.inp -11.26886317831777 OK ( 0.53 sec) HF_gapw_all_LB.inp -98.78814781392094 OK ( 0.65 sec) OF_gapw_all_lsd_LB.inp -174.10093734380487 OK ( 1.28 sec) H-gapw-all.inp -0.49303180665609 OK ( 0.34 sec) He2-all.inp -5.00398521082512 OK ( 0.59 sec) He2-all-md.inp -5.02915069982159 OK ( 3.43 sec) H2O-gapw-gth-pvh.inp -17.16034506414026 OK ( 0.64 sec) H2O-gapw-all_noortho.inp -75.88145710711740 OK ( 1.30 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.47 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.54 sec) Be_GAPW.inp -14.78558413889448 OK ( 0.47 sec) Na_atom.inp -154.80563563672766 OK ( 2.96 sec) h2o_dist.inp -17.10541211309397 OK ( 1.31 sec) H2S-gapw-gop.inp -11.25667348799491 OK ( 1.33 sec) H2S-gapw-ot.inp -11.03318649928669 OK ( 0.62 sec) H2S-gapw-gop-ot.inp -11.25777225805326 OK ( 1.47 sec) xrd.inp - OK ( 0.92 sec) HF_gapw_TPSS.inp -100.48682767858497 OK ( 25.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gapw (101 of 265) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-kind (109 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942850 OK ( 1.56 sec) HeH-water-cdft-state-1.inp - OK ( 7.33 sec) HeH-water-cdft-state-2.inp - OK ( 5.24 sec) HeH-water-mixed-cdft-1.inp 0.318940758388 OK ( 2.32 sec) HeH-water-mixed-cdft-2.inp 0.318940758389 OK ( 3.01 sec) HeH-water-mixed-cdft-3.inp -2.564762048124238 OK ( 5.76 sec) HeH-water-mixed-cdft-4.inp -2.564762048136565 OK ( 9.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-cdft (104 of 265) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-polar (110 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ot-1 H2O.inp -17.13993294347299 OK ( 1.08 sec) H2O-print.inp -17.13993294347299 OK ( 2.92 sec) H2O-OT-1.inp -17.13993288711852 OK ( 1.24 sec) H2O-OT-2.inp -17.13993271169234 OK ( 1.24 sec) H2O-OT-3.inp -17.14010565296100 OK ( 3.59 sec) H2O-OT-4.inp -17.13983663796170 OK ( 0.64 sec) H2O-OT-5.inp -17.14028120016565 OK ( 0.46 sec) H2O-OT-6.inp -17.14023441038941 OK ( 2.08 sec) H2-1.inp -0.81434928939898 OK ( 1.40 sec) H2-2.inp -0.80551808334131 OK ( 1.23 sec) H2-3.inp -0.81893458480549 OK ( 1.39 sec) Ar-14.inp -20.95260103651522 OK ( 0.22 sec) Ar-15.inp -20.94915328744420 OK ( 0.35 sec) Ar-16.inp -20.95260103651521 OK ( 0.23 sec) Ar-17.inp -20.94915310647788 OK ( 0.28 sec) Ar-18.inp -20.95260103651521 OK ( 0.30 sec) Ar-19.inp -20.94915329488905 OK ( 0.35 sec) Ar-20.inp -20.95260103651522 OK ( 0.21 sec) Ar-21.inp -20.94915329581137 OK ( 0.28 sec) H2O-7.inp -16.61131960956055 OK ( 0.33 sec) H2O-8.inp -16.81098263922690 OK ( 1.44 sec) H2O-9.inp -16.81101028393628 OK ( 0.93 sec) H2O-10.inp -16.81101154661030 OK ( 1.33 sec) H2O-OT-ASPC-1.inp -17.13993294752109 OK ( 2.72 sec) H2O-OT-ASPC-2.inp -17.13994191008368 OK ( 1.75 sec) H2O-OT-ASPC-3.inp -17.13994199189052 OK ( 2.42 sec) H2O-OT-ASPC-4.inp -17.13994198373825 OK ( 2.20 sec) H2O-OT-ASPC-5.inp -17.13993068768166 OK ( 1.22 sec) H2O-OT-ASPC-6.inp -17.13941008477989 OK ( 1.05 sec) H2O-bs_input.inp -17.13993294347299 OK ( 1.04 sec) H2O-broyden-1.inp -17.16150836032279 OK ( 2.45 sec) H2O-broyden-2.inp -17.16049547987252 OK ( 2.21 sec) H2O-inverse_up.inp -17.14017488222621 OK ( 2.14 sec) H2O-magnetic.inp 0.00000000 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ot-1 (103 of 265) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-5 (111 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.42 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.03 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.37 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.12 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.48 sec) no-gapw-1.inp 0.239535E+04 OK ( 5.05 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.97 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.43 sec) no-gapw-4.inp 0.329470E+03 OK ( 4.59 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.40 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.48 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 3.12 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 5.55 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 5.45 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.17 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.79 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.21 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 0.89 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.31 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.52 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.74 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nmr-6 (102 of 265) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nmr-1 (112 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725427460 OK ( 5.03 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266040 OK ( 5.46 sec) Ar_mixed_cuboidal.inp -21.07447022552227 OK ( 9.90 sec) Ar_mixed_cylindrical.inp -21.07447169544775 OK ( 10.05 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467385 OK ( 1.15 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467386 OK ( 1.19 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550851 OK ( 2.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ps-implicit-1-1 (107 of 265) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ot-2 (113 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.49 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 6.44 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 2.58 sec) H2O_md_polar.inp 0.635317998131 OK ( 16.09 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.27 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.25 sec) h2o_LRraman_LRI.inp 0.004262657255 OK ( 2.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-polar (110 of 265) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-almo-1 (114 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-kind ch2o_1.inp -22.56644338703135 OK ( 0.53 sec) ch2o_2.inp -22.56644338703135 OK ( 0.57 sec) ch2o_3.inp -59.93603129436980 OK ( 0.65 sec) ch2o_4.inp -59.93603129436944 OK ( 0.47 sec) ch2o_5.inp -22.56644338703135 OK ( 0.58 sec) ch2o_6.inp -59.93603129436981 OK ( 0.61 sec) ch2o_7.inp -22.56644338703135 OK ( 0.55 sec) ch2o_8.inp -22.56644338703138 OK ( 0.54 sec) ch2o_9.inp -22.56644338703135 OK ( 0.44 sec) H2_upf.inp -1.13501865189588 OK ( 5.10 sec) H2O_upf.inp -17.11483044255619 OK ( 8.84 sec) CH2O_upf.inp -22.74204128037534 OK ( 11.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-kind (109 of 265) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-1-4 (115 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488258496 OK ( 2.03 sec) ZrF2-PM6.inp -986.05934590960499 OK ( 0.75 sec) Hg_cat.inp -17.60873200000000 OK ( 0.19 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 ( 0.04 sec) Fe2.inp -841.18110698087833 OK ( 0.23 sec) FeC.inp -545.05816363206623 OK ( 0.18 sec) FeH_1cat.inp -427.83088810217498 OK ( 0.27 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.18 sec) FeH_8cat.inp -46.77363824958211 OK ( 0.18 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342579 OK ( 1.94 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488258496 OK ( 2.21 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.84 sec) c2h5cl.inp -567.95662868872807 OK ( 13.88 sec) sio2.inp -655.26147156431978 OK ( 4.31 sec) stp1.inp -1789.84713338782581 OK ( 0.24 sec) stp2.inp -1866.80999960499935 OK ( 0.28 sec) stp3.inp -1830.57737362866033 OK ( 0.26 sec) stp4.inp -1855.59205973408052 OK ( 0.22 sec) stp6.inp -1789.84713338782581 OK ( 0.17 sec) scan_zn_1w_cp2k.inp -282.31129947389280 OK ( 2.62 sec) zn_1w_debug.inp -329.29454943696112 OK ( 11.70 sec) H2O-32.inp -10178.11028409525898 OK ( 3.04 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.41 sec) 2h2o_disp1.inp -649.05174548613400 OK ( 0.17 sec) 2h2o_disp2.inp -649.05174548613400 OK ( 0.17 sec) 2h2o_disp3.inp -649.14047694570968 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest-2-2 (105 of 265) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest-3-4 (116 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gapw-1 CO.inp -110.24233125201553 OK ( 0.42 sec) CO_xastphh.inp -100.25171072116746 OK ( 0.69 sec) CO_xastphh_r.inp -90.51322995242364 OK ( 1.32 sec) CO_xastpfh.inp -79.09997117400233 OK ( 1.85 sec) CH3SH_xastpfh_overlap.inp -430.51912534155173 OK ( 15.76 sec) CH3SH_xastpfh_list.inp -430.51907934798260 OK ( 4.65 sec) c8_pmix_gapw_all.inp -302.63376739633344 OK ( 4.87 sec) c8_pmix_gapw_all_xashh.inp -297.77088288758728 OK ( 3.92 sec) c8_broy_gapw_all.inp -303.76231051465572 OK ( 1.16 sec) c8_broy_gapw_all_xashh.inp -296.95066303780925 OK ( 9.14 sec) CO_xastpfh_gsot.inp -79.09997113686543 OK ( 2.66 sec) CO_xastpflex.inp -104.77564814878789 OK ( 7.51 sec) CO_xastpflex_c0.3l0.7.inp -96.35021329734562 OK ( 1.23 sec) CO_xastpflex_c0.3.inp -96.24333752598557 OK ( 1.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gapw-1 (106 of 265) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mp2-3 (117 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005918 OK ( 7.02 sec) H2_dist_0.9_pao.inp -1.153696829899792 OK ( 7.58 sec) H2_dist_1.2_pao.inp -1.105593015895770 OK ( 6.33 sec) H2_dist_0.9_GP.inp -1.153605590906074 OK ( 0.55 sec) H2_dist_0.9_NN.inp -1.153602373737564 OK ( 2.50 sec) H2_dist_0.9_LAZY.inp -1.153510619361730 OK ( 0.48 sec) H2_GP_pot_checkforces.inp - OK ( 3.36 sec) H2_GP_overlap_checkforces.inp - OK ( 2.81 sec) H2_GP_r12_checkforces.inp - OK ( 2.93 sec) H2_LAZY_checkforces.inp - OK ( 3.24 sec) H2_NN_r12_checkforces.inp - OK ( 5.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-pao-4 (108 of 265) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sccs-2 (118 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703095 OK ( 7.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sccs-2 (118 of 265) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dm-ls-scf-3 (119 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276502 OK ( 5.32 sec) CH3_GPW.inp -7.299545357478634 OK ( 7.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mp2-3 (117 of 265) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hole-funct (120 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-almo-1 almo-x.inp -137.653122943844011 OK ( 2.32 sec) almo-guess.inp -137.653042892982597 OK ( 5.25 sec) almo-scf.inp -137.652214083391300 OK ( 6.02 sec) almo-d.inp -85.963944792984137 OK ( 9.73 sec) almo-fullx.inp -137.653899517152865 OK ( 2.81 sec) almo-fullx-then-scf.inp -137.653043387272248 OK ( 4.24 sec) almo-then-wannier.inp -137.653091045559250 OK ( 3.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-almo-1 (114 of 265) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/MC/regtest (121 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 10.83 sec) JAC_us.inp -0.123302841454E+03 OK ( 10.34 sec) JAC_gen.inp -0.125331681881E+03 OK ( 11.31 sec) arginine.inp 0.109450724370E+00 OK ( 0.25 sec) arginine0.inp 0.115267385339E+00 OK ( 0.20 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.23 sec) water_reord.inp 0.183700943310E-02 OK ( 0.59 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.41 sec) liquid.inp -0.857747949868E+02 OK ( 1.12 sec) wat125.inp -0.201482786158E+01 OK ( 0.39 sec) wat125_Tanneal.inp 125.766658 OK ( 0.31 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.38 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.74 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.12 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.11 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.32 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.64 sec) acn-2.inp - OK ( 0.81 sec) H2OFe-5_75-2.inp - OK ( 0.27 sec) I3.inp 0.130398739829E+02 OK ( 0.14 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-5 (111 of 265) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest-3-2 (122 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167740 OK ( 0.31 sec) N3-2.inp -29.65932125326023 OK ( 1.35 sec) N3-3.inp -29.49104040641550 OK ( 1.50 sec) N3-4.inp -29.21393266858754 OK ( 1.68 sec) N3-5.inp -29.50636857432985 OK ( 2.55 sec) N3-6.inp -29.47155900748887 OK ( 1.48 sec) N3-7.inp -29.34245996480454 OK ( 1.60 sec) N3-8.inp -27.49588880552315 OK ( 1.25 sec) N3-9.inp -29.51855561000389 OK ( 1.21 sec) N3-10.inp -29.76885496566739 OK ( 0.80 sec) H2O-sic-ad-1.inp -16.09479367271419 OK ( 0.42 sec) H2O-sic-ad-2.inp -16.19211475613395 OK ( 0.65 sec) H-1.inp -0.48747822927139 OK ( 0.35 sec) H-2.inp -0.48747588716604 OK ( 0.26 sec) H2O-1.inp -15.42239209735924 OK ( 0.26 sec) H2O.inp -17.16150637179334 OK ( 1.08 sec) H2O-dist-1.inp -34.28553811389403 OK ( 0.52 sec) H2O-dist-2.inp -34.28553811389402 OK ( 0.53 sec) H2O-dist-3.inp -34.28553811389402 OK ( 0.52 sec) H2O-dist-4.inp -34.28553811389403 OK ( 0.53 sec) H2O-dist-8.inp -33.47012389901271 OK ( 0.26 sec) H2_trip.inp -0.71619563505474 OK ( 0.55 sec) C-sic-1.inp -5.25260234791281 OK ( 1.17 sec) C-sic-2.inp -5.28420620593523 OK ( 0.78 sec) C_ot.inp -5.33746454516260 OK ( 0.45 sec) C_fermi.inp -5.34109284627953 OK ( 0.34 sec) Al_fermi.inp -8.17296838739047 OK ( 1.88 sec) H2O-plan-2.inp - OK ( 1.35 sec) H2O-plan-3.inp - OK ( 3.85 sec) H2O-broy.inp -15.92280592863552 OK ( 0.46 sec) H2O-dist-17.inp -33.47012389901271 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ot-2 (113 of 265) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-bs (123 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.62 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 1.83 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.81 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.45 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 1.78 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.81 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.06 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.55 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.91 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.31 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.44 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.64 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.23 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.64 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 8.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nmr-1 (112 of 265) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dft-filtermat (124 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668843519 OK ( 5.13 sec) Al2O3.inp -202.455703790501957 OK ( 2.63 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.75 sec) Co_complex.inp -134.129933982077091 OK ( 1.05 sec) N3_rp_md.inp -270.165560049583178 OK ( 8.02 sec) N3_dp_md.inp -270.165693708853723 OK ( 7.89 sec) N3_rp_dp_md.inp -270.165612978419006 OK ( 8.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest-3-4 (116 of 265) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nmr-4 (125 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931276 OK ( 3.18 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832582 OK ( 3.47 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710763004 OK ( 0.71 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057257 OK ( 0.73 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241293 OK ( 0.28 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730709 OK ( 1.53 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822990 OK ( 0.49 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835134 OK ( 3.32 sec) CH_GV09_1.0.inp -4.43307760723508 OK ( 5.31 sec) H2O_GV09_1.0.inp -13.36025091212552 OK ( 6.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hole-funct (120 of 265) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-7 (126 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.66 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 3.19 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.42 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.25 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.40 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345776 OK ( 2.95 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.37 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 3.25 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 2.52 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.41 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.30 sec) multipole_ch_dip.dbg_st.inp 0.000000013963 OK ( 1.74 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036256 OK ( 1.04 sec) multipole_ch_qu.dbg_st.inp 0.000000051375 OK ( 0.91 sec) multipole_charge.dbg_st.inp 0.000000001738 OK ( 0.26 sec) multipole_dip_qu.dbg_st.inp 0.000000032581 OK ( 0.90 sec) multipole_dipole.dbg_st.inp 0.000000010656 OK ( 1.65 sec) multipole_quadrupole.dbg_st.inp 0.000000057907 OK ( 1.79 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.15 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.02 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.93 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.07 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.20 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.42 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.50 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.48 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.20 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-1-4 (115 of 265) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-pol (127 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.35 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.34 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.34 sec) H2_curvy-1.inp -27.808687287776753 OK ( 1.46 sec) H2_curvy-2.inp -27.808687287776753 OK ( 3.76 sec) H2_curvy-3.inp -27.808687287776753 OK ( 1.58 sec) H2O-chebyshev-01.inp -32.574187281046811 OK ( 1.30 sec) H2O-ewindow-01.inp -17.178459065026125 OK ( 5.44 sec) H2O-dft-ecube.inp -51.496123149380814 OK ( 3.73 sec) H2O-dipole.inp 0.48621123 OK ( 2.28 sec) H2O-restart-write.inp -51.496123149380814 OK ( 2.58 sec) H2O-restart-read.inp -51.496123418413532 OK ( 1.14 sec) H2O-restart-read-curvy.inp -51.496124073690233 OK ( 1.62 sec) H2O-curvy-prop.inp -17.163926787928453 OK ( 2.59 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.39 sec) H2O-dftb-tc2-2.inp -65.156509348964889 OK ( 0.33 sec) ch4_DIIS-TRS4.inp -7.995026750654185 OK ( 0.75 sec) cho_DIIS-TRS4.inp -22.137028020221500 OK ( 1.22 sec) C_TRS4.inp -5.308299384723844 OK ( 4.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dm-ls-scf-3 (119 of 265) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-6 (128 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833877750 OK ( 6.91 sec) cu2cl6_m3_std.inp -169.43148332748262 OK ( 6.55 sec) cu2cl6_m1_clp6cud9.inp -183.98920658851813 OK ( 6.79 sec) cu2cl6_m3_clp6cud9.inp -183.76051965978411 OK ( 6.85 sec) o2.inp -31.67129696553002 OK ( 7.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-bs (123 of 265) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ps-implicit-1-2 (129 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641264015 OK ( 7.65 sec) Si_bulk8-2.inp -31.297821641320670 OK ( 6.95 sec) Si_bulk8-3.inp -31.297821641307106 OK ( 7.50 sec) Si_bulk8-4.inp -31.297821641307742 OK ( 6.71 sec) Si_bulk8-5.inp -31.297821643705880 OK ( 7.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dft-filtermat (124 of 265) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest-2-1 (130 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.67 sec) MC_QS_restart.inp -51.34909000 OK ( 2.14 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.61 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.30 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.34 sec) canonical.inp 0.55333815 OK ( 0.20 sec) canonical_bias.inp 0.38566238 OK ( 0.52 sec) virial.inp -.723498E+03 OK ( 0.77 sec) hmc.inp -2.49775342 OK ( 10.82 sec) MC_QS_cluster.inp -123.50714373283117 OK ( 18.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/MC/regtest (121 of 265) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dft-vdw-corr-2 (131 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743431 OK ( 2.25 sec) H2O-3.inp -23.374149178307547 OK ( 8.57 sec) N3-rp_colvar.inp -270.215634431172816 OK ( 7.52 sec) Periclase.inp -44.998481897028569 OK ( 3.04 sec) Periclase_2.inp -42.823082231515627 OK ( 6.32 sec) H2O-MNDO-KDSOd.inp -351.37908064005399 OK ( 2.88 sec) LM-KSDO.inp -5270.28169316255571 OK ( 3.93 sec) LM-KSDO-D.inp -5270.37710158088612 OK ( 5.73 sec) SiO2.inp -2190.75485660189725 OK ( 7.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest-3-2 (122 of 265) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sparsity (132 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400331 OK ( 3.21 sec) si8_broy_kry.inp -31.06534449905914 OK ( 5.50 sec) si8_broy_kry_r.inp -31.06537126808476 OK ( 11.17 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 3.38 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 3.69 sec) si8_broy_lsd.inp -31.14863007679911 OK ( 4.85 sec) md-01.inp -0.116386167897E+01 OK ( 5.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-7 (126 of 265) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-admm-2 (133 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.85 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.57 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.43 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 6.32 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.64 sec) c2h2_list-1.inp 0.287924E+03 OK ( 3.28 sec) no_list-1.inp 0.105739E+04 OK ( 4.88 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.29 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.49 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.74 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.21 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.44 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 6.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nmr-4 (125 of 265) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-double-hybrid-2 (134 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.08 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 9.82 sec) deca_cg.inp -0.710872118265617 OK ( 0.33 sec) deca_sc.inp -0.252779471272457 OK ( 0.45 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.05 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.08 sec) nacl_cg.inp -160.303854183954741 OK ( 1.81 sec) nacl_sc.inp -160.303854183864075 OK ( 2.82 sec) quartz_cg.inp 0.110910625643E+02 OK ( 11.51 sec) quartz_sc.inp 0.110910625668E+02 OK ( 13.29 sec) flibe.inp -0.117512040363E+01 OK ( 0.18 sec) fli_small1.inp 1.310083443876858 OK ( 0.05 sec) fli_small2.inp -0.280532103030175 OK ( 0.03 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-pol (127 of 265) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest (135 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985507759 OK ( 4.36 sec) H2O_DSD-BLYP.inp -76.311305833142114 OK ( 4.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-double-hybrid-2 (134 of 265) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dm-ls-scf-1 (136 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797683 OK ( 4.81 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672599 OK ( 5.28 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209147 OK ( 6.28 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230291 OK ( 1.24 sec) Ar_neumann.inp -21.07453252008573 OK ( 9.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ps-implicit-1-2 (129 of 265) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-admm-dm (137 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 0.77 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 0.59 sec) JAC_distr.inp -0.123353543684E+03 OK ( 12.10 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.30 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.15 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.84 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.39 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.59 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.60 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.16 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.07 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.58 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.75 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.63 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 0.68 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 0.71 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 0.66 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 0.57 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 0.62 sec) cubane_15.inp 0.1143720633 OK ( 0.41 sec) cubane_0.inp 0.1143720633 OK ( 0.36 sec) cf_genpot_debug.inp - OK ( 0.25 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.21 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 0.61 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.76 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.10 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.31 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.36 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.33 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.30 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-6 (128 of 265) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-md-extrap (138 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587658 OK ( 1.01 sec) Ar-ref-2.inp -42.09263109461509 OK ( 1.23 sec) Ar-ref-3.inp -42.11488990470011 OK ( 5.68 sec) Ar-ref-4.inp -42.28547136845741 OK ( 7.38 sec) Ar-ref-5.inp -42.11488990470012 OK ( 3.30 sec) Ar-ref-6.inp -42.28547136845745 OK ( 3.75 sec) Ar-ref-7.inp -42.28547136845746 OK ( 3.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sparsity (132 of 265) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-double-hybrid-3 (139 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287983 OK ( 4.58 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371468 OK ( 5.32 sec) CH3-BP-CAUCHY.inp -7.36936246287983 OK ( 4.93 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371468 OK ( 5.42 sec) CH4-BP-MO_DIAG.inp -8.07859057522736 OK ( 3.10 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522736 OK ( 2.98 sec) CH4-BP-NONE.inp -8.07630758920414 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-admm-2 (133 of 265) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ps-implicit-2-3 (140 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.47 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.26 sec) dftd3_t6.inp -84.2986351038 OK ( 2.60 sec) dftd3_t7.inp -84.2986244998 OK ( 2.96 sec) dftd3_t8.inp -0.00115782786021 OK ( 3.70 sec) dftd3_t9.inp -0.00115772641844 OK ( 1.59 sec) dftd3_t10.inp -0.00117296325816 OK ( 1.46 sec) dftd3_t11.inp -84.2986400085 OK ( 2.82 sec) dftd3_t12.inp -0.00117296325816 OK ( 1.50 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.46 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.52 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.46 sec) argon-vdW-DF1.inp -85.04054534692300 OK ( 1.03 sec) argon-vdW-DF2.inp -85.20254545255041 OK ( 1.06 sec) argon-vdW-DF-cx.inp -84.54205188165943 OK ( 1.08 sec) argon-vdW-DF1-C09.inp -84.50117957603454 OK ( 1.05 sec) argon-vdW-DF-optB88.inp -84.83650261177560 OK ( 1.75 sec) argon-vdW-DF-optPBE.inp -84.83934531956029 OK ( 1.54 sec) argon-vdW-DF2-b86r.inp -84.62927314676060 OK ( 0.94 sec) argon-vdW-DF-cx0p.inp -42.30331559084036 OK ( 11.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dft-vdw-corr-2 (131 of 265) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-2-2 (141 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523319571 OK ( 4.17 sec) CH3_B2PLYP_allelec.inp -39.834792818663708 OK ( 9.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-double-hybrid-3 (139 of 265) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-epr-1 (142 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273352 OK ( 0.06 sec) c2h4.inp -311.78373390456755 OK ( 0.07 sec) ch2o.inp -475.58698781898636 OK ( 0.15 sec) ch4.inp -180.05471494670985 OK ( 0.07 sec) ch4-restart.inp -180.05471494670988 OK ( 0.03 sec) h2o.inp -348.56201315272000 OK ( 0.29 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.41 sec) h2op.inp -325.35457974557698 OK ( 0.12 sec) hcn.inp -346.49686119222849 OK ( 0.07 sec) hf.inp -499.98506659307861 OK ( 0.30 sec) nh4.inp -256.98965446201572 OK ( 0.14 sec) st.inp -2068.33296097918992 OK ( 0.76 sec) ch4-ot.inp -180.05385433113020 OK ( 0.31 sec) h2o_lsd-ot.inp -348.56201309940303 OK ( 6.05 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.42 sec) NO2-ROKS.inp -746.41195758854042 OK ( 0.41 sec) hf_z.inp -499.28113628477752 OK ( 0.39 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.57 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.07 sec) b2h6_pm6.inp -191.26932146375478 OK ( 0.32 sec) ch2o_pm6.inp -440.23051289700771 OK ( 0.28 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.27 sec) md.inp -233.396761017515018 OK ( 2.12 sec) O2-ROKS-PM6.inp -580.14588779285612 OK ( 0.55 sec) hcl.inp -279.22122951626659 OK ( 4.24 sec) hcl_ot.inp -279.22471953340784 OK ( 13.18 sec) hcl_z.inp -279.21403016786411 OK ( 5.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest-2-1 (130 of 265) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-4 (143 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523586 OK ( 5.56 sec) CH3-BP-NONE_DM.inp -7.36784986947989 OK ( 4.62 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149084 OK ( 5.04 sec) CH4-BP-NONE_DM.inp -8.07630758920435 OK ( 3.17 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364831 OK ( 3.71 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448826014 OK ( 3.04 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554868 OK ( 3.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-admm-dm (137 of 265) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-3 (144 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021251 OK ( 1.01 sec) extrap-2.inp -34.29743946995571 OK ( 1.22 sec) extrap-3.inp -34.29743946992066 OK ( 1.12 sec) extrap-4.inp -23.96815293123380 OK ( 1.31 sec) extrap-5.inp -34.29743946992088 OK ( 1.13 sec) extrap-6.inp -34.29743970375870 OK ( 1.05 sec) extrap-7.inp -24.76638357918216 OK ( 1.20 sec) extrap-8.inp -34.29743792262839 OK ( 0.91 sec) extrap-9.inp -34.29743942804869 OK ( 1.29 sec) extrap-10.inp -34.29743946992087 OK ( 1.09 sec) extrap-1-far.inp -34.03789069166156 OK ( 1.06 sec) extrap-2-far.inp -34.03789067208670 OK ( 1.00 sec) extrap-3-far.inp -34.03789067213835 OK ( 1.04 sec) extrap-4-far.inp -34.03789067214969 OK ( 1.08 sec) extrap-5-far.inp -34.03789067213825 OK ( 1.11 sec) extrap-6-far.inp -34.03789055570329 OK ( 1.22 sec) extrap-7-far.inp -34.03789064672600 OK ( 1.18 sec) extrap-8-far.inp -34.03789067213735 OK ( 1.01 sec) extrap-9-far.inp -34.03789088339534 OK ( 1.34 sec) extrap-10-far.inp -34.03789067213829 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-md-extrap (138 of 265) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055039301 OK ( 1.13 sec) H2-big-2.inp -27.808422055526407 OK ( 0.91 sec) H2-big-3.inp -27.808586398678521 OK ( 1.00 sec) H2-big-4.inp -27.808505168773550 OK ( 1.03 sec) H2-big-5.inp -18.233645147453323 OK ( 0.46 sec) H2-big-6.inp -18.233645147453323 OK ( 0.42 sec) H2-big-7.inp -27.808422055039294 OK ( 1.83 sec) H2-big-8.inp -27.808422055039301 OK ( 1.77 sec) H2-big-9.inp -27.808395635729632 OK ( 0.93 sec) H2-big-10.inp -27.861568731982381 OK ( 4.08 sec) H2-big-11.inp -27.861590149785187 OK ( 8.02 sec) H2-big-12.inp -27.808422055039301 OK ( 1.10 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 1.25 sec) H2-big-nimages.inp -27.808422055039301 OK ( 1.01 sec) H2O-32-dftb-ls-2.inp -32.574187281046811 OK ( 0.32 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.22 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dm-ls-scf-1 (136 of 265) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hybrid-3 (145 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-excl-R (146 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134920 OK ( 17.00 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042428 OK ( 8.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ps-implicit-2-3 (140 of 265) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-3 (147 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest H2O-MNDO.inp -351.41062851273352 OK ( 0.07 sec) c2h4.inp -311.78373390456755 OK ( 0.07 sec) ch2o.inp -475.58698781898789 OK ( 0.11 sec) ch4.inp -180.05471494670985 OK ( 0.09 sec) ch4-restart.inp -180.05471494670988 OK ( 0.03 sec) h2o.inp -348.56201315272006 OK ( 0.33 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.39 sec) h2op.inp -325.35457974557698 OK ( 0.11 sec) hcn.inp -346.49686119222849 OK ( 0.07 sec) hf.inp -499.98506659307861 OK ( 0.31 sec) nh4.inp -256.98965446201635 OK ( 0.13 sec) st.inp -2068.33296096008644 OK ( 0.77 sec) ch4-ot.inp -180.05385433113020 OK ( 0.36 sec) h2o_lsd-ot.inp -348.56201309940298 OK ( 6.71 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509704 OK ( 0.50 sec) NO2-ROKS.inp -746.41195754911757 OK ( 0.39 sec) c2h4_rm1.inp -306.76506723638971 OK ( 0.09 sec) h2op_2.inp -329.25843416818685 OK ( 1.15 sec) h2po4.inp -2630.34613336807979 OK ( 3.90 sec) geom.inp -5484.98115383713321 OK ( 5.45 sec) b2h6_pm6.inp -191.26932146375444 OK ( 0.25 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.24 sec) hcn_pm6.inp -314.52868313880765 OK ( 0.28 sec) H2O-MNDOD.inp -351.41062850631869 OK ( 0.37 sec) hcl.inp -277.98253318495534 OK ( 0.11 sec) brcl.inp -421.70439235613486 OK ( 0.12 sec) sih_x.inp -96.26092844300443 OK ( 0.08 sec) sih_y.inp -96.26092844300446 OK ( 0.07 sec) tio.inp -349.24954119989440 OK ( 0.11 sec) tio_noheader.inp -349.24954119989440 OK ( 0.09 sec) H2O-MNDO-si.inp -351.41062850810079 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273352 OK ( 0.07 sec) h2o_gks.inp -312.50238362395942 OK ( 0.07 sec) h2o_gks_p.inp -312.50255232278818 OK ( 1.31 sec) h2o_gks_e.inp -312.28506268669190 OK ( 0.98 sec) ice-ewald-mol.inp -2502.02061965270059 OK ( 0.42 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.39 sec) ice-ewald-r_cut.inp -2502.01852258319104 OK ( 0.40 sec) dimer_atprop.inp -697.08211512090838 OK ( 1.32 sec) h2o_vib.inp 1922.908914 OK ( 2.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest (135 of 265) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-excl-G (148 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842992 OK ( 3.47 sec) H2O-meta.inp -17.16168353866066 OK ( 3.11 sec) H2O-meta_res0.inp -17.16173774136899 OK ( 1.31 sec) H2O-meta_res1.inp -17.16200759021132 OK ( 0.83 sec) H2O-meta_res2.inp -17.16019189141382 OK ( 1.99 sec) H2O-meta_res3.inp -17.16211383662712 OK ( 1.91 sec) H2O-tpss.inp -34.47564039700802 OK ( 1.33 sec) H2O-tpss_new.inp -34.47564039700803 OK ( 1.22 sec) farming.inp - OK ( 2.45 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 3.29 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 1.87 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-2-2 (141 of 265) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/ATOM/regtest-2 (149 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223291 OK ( 3.71 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401862 OK ( 2.12 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312679 OK ( 1.97 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702206 OK ( 4.99 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245478865 OK ( 1.61 sec) Li-hybrid-MCY3.inp -7.46323602712916 OK ( 6.65 sec) Ne-hybrid-MCY3.inp -128.86159937471191 OK ( 2.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hybrid-3 (145 of 265) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-lrigpw (150 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.09 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.28 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.16 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.44 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.14 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.23 sec) al2o3.inp -0.281494799779E+03 OK ( 0.50 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.51 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.35 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.38 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.34 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.34 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.19 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.34 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.35 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.51 sec) NaCl.inp -0.754271873807E+02 OK ( 0.35 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.29 sec) water_2_TS.inp -0.0007023080 OK ( 1.94 sec) water_2_TS_CG.inp -0.0034700359 OK ( 4.43 sec) argon.inp -0.0001787063 OK ( 1.86 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.27 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.41 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.07 sec) agpt.inp -0.292077327941E+01 OK ( 0.67 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.13 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-2020-10-26_13-15-32/tests/Fist/regtest-3 (144 of 265) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-lrigpw-2 (151 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.23 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.71 sec) nh3-meta-ref.inp - OK ( 0.39 sec) nh3-meta-ref2.inp - OK ( 0.12 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.55 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.75 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.69 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.77 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.77 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.68 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.62 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.09 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.26 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.32 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.27 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.31 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.09 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.26 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.30 sec) loop.inp -0.110975214201E+01 OK ( 0.30 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.15 sec) cyhex.inp 0.334467445119E-01 OK ( 0.16 sec) cycbut.inp 0.146699955633E+00 OK ( 0.19 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.10 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.11 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.12 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.10 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.59 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.22 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.42 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.31 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.24 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.20 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.68 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.69 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.15 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.10 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.52 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.60 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.64 sec) nh3-meta-walks_2r.inp 0.146633526489E-01 OK ( 0.52 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.14 sec) lewis.inp -25.423499443424973 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-4 (143 of 265) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-admm-3 (152 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.40 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 9.14 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 9.03 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 6.67 sec) H2Om.inp -75.90112324269101 OK ( 3.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-epr-1 (142 of 265) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-3 (153 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/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 ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.12 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.12 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-excl-R (146 of 265) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gw-cubic (154 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137154 OK ( 0.56 sec) C4H10-qmmm-gauss-1.inp -27.99615935897853 OK ( 0.43 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.54 sec) C4H10-qmmm-gauss-3.inp -16.28646466174825 OK ( 1.11 sec) C4H10-qmmm-gauss-4.inp -14.20640099563049 OK ( 1.16 sec) C4H10-qmmm-gauss-5.inp -14.20640099563088 OK ( 1.17 sec) C4H10-qmmm-gauss-6.inp -14.20640099562893 OK ( 1.12 sec) C4H10-qmmm-gauss-7.inp -14.93841856837019 OK ( 1.04 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.59 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.64 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.43 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.24 sec) sio2-qmmm-gauss-1.inp -487.25602648636544 OK ( 1.25 sec) sio2-qmmm-gauss-2.inp -487.31898448595382 OK ( 1.07 sec) sio2-qmmm-gauss-3.inp -488.02714102071303 OK ( 0.82 sec) constr.inp -28.2314151411 OK ( 2.65 sec) C4H10-qmmm-gauss-12.inp -14.20640099562889 OK ( 0.96 sec) constr_hb_mm.inp -30.72831524249879 OK ( 1.81 sec) constr_hb_qm.inp -30.55019251858398 OK ( 1.82 sec) water_3_dist.inp -0.171314409828E+02 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-3 (147 of 265) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-double-hybrid-1 (155 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/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 ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.13 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 ( 0.15 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.13 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 ( 0.12 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.15 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-excl-G (148 of 265) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mp2-4 (156 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346237346397 OK ( 5.59 sec) H2O_B2PLYP.inp -76.294872753304602 OK ( 4.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-double-hybrid-1 (155 of 265) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sym-3 (157 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615106 OK ( 1.25 sec) HeH-cdft-state-1.inp 0.048406444528 OK ( 1.66 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 1.87 sec) HeH-mixed-cdft-1.inp 509.054275707757 OK ( 0.41 sec) HeH-mixed-cdft-2.inp 509.054275707757 OK ( 0.40 sec) HeH-mixed-cdft-3.inp 544.950180204252 OK ( 0.44 sec) HeH-mixed-cdft-11.inp 616.641603573220 OK ( 0.48 sec) HeH-mixed-cdft-4.inp -2.432588089627033 OK ( 0.48 sec) HeH-mixed-cdft-5.inp -2.432588089627033 OK ( 0.53 sec) HeH-mixed-cdft-6.inp -2.438344396867465 OK ( 1.57 sec) HeH-mixed-cdft-7.inp -2.438344396867507 OK ( 1.80 sec) HeH-mixed-cdft-12.inp -2.84548287253478 OK ( 0.36 sec) HeH-mixed-cdft-8.inp 509.054275707757 OK ( 0.59 sec) HeH-mixed-cdft-9.inp -2.432588089627035 OK ( 0.81 sec) HeH-mixed-cdft-10.inp -2.438344396867335 OK ( 2.84 sec) HeH-mixed-cdft-13.inp -2.84548287253478 OK ( 0.66 sec) HeH-mixed-cdft-14.inp -2.432588089627033 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-3 (153 of 265) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-6-4 (158 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198522 OK ( 3.08 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522736 OK ( 2.90 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105880 OK ( 3.36 sec) CH4-BP-CAUCHY.inp -8.07859057522736 OK ( 2.90 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105880 OK ( 3.28 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554868 OK ( 3.91 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003717864 OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-admm-3 (152 of 265) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/LIBTEST (159 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.25 sec) He_1.inp -1.399307796698 OK ( 0.04 sec) He_2.inp -1.336212351224 OK ( 0.04 sec) He_3.inp -1.416270865184 OK ( 0.03 sec) He_4.inp -1.344280962964 OK ( 0.04 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.09 sec) F_2.inp -24.171954774816 OK ( 0.10 sec) F_3.inp -24.171954774816 OK ( 0.10 sec) F_4.inp -23.517790822115 OK ( 0.08 sec) F_5.inp -23.437623684262 OK ( 0.07 sec) U.inp -25598.253318868781 OK ( 5.45 sec) Ru.inp -15.9518066199 OK ( 2.01 sec) Ru_basis.inp -15.951806619855 OK ( 0.05 sec) Ru_conf.inp -15.9897774741 OK ( 3.08 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.06 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.07 sec) atom_5.inp -0.462506882641 OK ( 0.06 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 ( 0.02 sec) slater_2.inp -24.243036046113 OK ( 0.23 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.04 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0625616303 OK ( 0.12 sec) slater_7.inp -2.8616551247 OK ( 0.91 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615443522 OK ( 0.24 sec) slater_10.inp -2.841058209720 OK ( 0.03 sec) Hg.inp -19601.624766750982 OK ( 2.73 sec) C.inp -37.799871796427 OK ( 0.23 sec) C_ADMM.inp -37.758721798836 OK ( 0.26 sec) C_tpss.inp -37.801438870459 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/ATOM/regtest-2 (149 of 265) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-5-vib (160 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731290435 OK ( 4.79 sec) H2_tz2p_lri_diag.inp -1.05776908392006 OK ( 1.76 sec) H2_tz2p_lri_ot.inp -1.10263848157821 OK ( 1.80 sec) O2_opt_lribas.inp 0.0001055025 OK ( 2.01 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 2.02 sec) O2_debug_ints.inp - OK ( 1.60 sec) H2O_lri_stress.inp -17.14960221355624 OK ( 1.47 sec) H2O_lri_inv_autoselect.inp -17.14529622380719 OK ( 0.71 sec) H2O_lri_shg.inp -10.25090613732627 OK ( 1.04 sec) H2O_lri_molopt.inp -17.16068959585366 OK ( 7.06 sec) H2O_lri_ppl.inp 0.00096169 OK ( 5.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-lrigpw (150 of 265) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hfx-stress (161 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557462312 OK ( 6.22 sec) H2O_ADMM_MP2.inp -17.098151921313569 OK ( 9.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mp2-4 (156 of 265) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-admm-1 (162 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599536502200 OK ( 5.68 sec) 2H2O_dpa_2.inp -34.38594661882808 OK ( 6.07 sec) 2H2O_dpa_3.inp -34.38555815652332 OK ( 6.47 sec) 2H2O_dpa_4.inp -34.32111681619477 OK ( 5.68 sec) 2H2O_dpa_5.inp -34.38555819500070 OK ( 9.34 sec) 2H2O_dpa_6.inp -34.32111676036178 OK ( 8.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-lrigpw-2 (151 of 265) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sym-4 (163 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664195 OK ( 1.13 sec) c8_broy.inp -43.77621008751547 OK ( 1.45 sec) c8_broy_gop.inp -44.22132785400930 OK ( 2.56 sec) c8_broy_gapw.inp -41.31719460954780 OK ( 2.25 sec) c8_broy_gapw_gop.inp -41.82739236900833 OK ( 4.16 sec) Ne_nlcc_md.inp -70.15254024270919 OK ( 3.73 sec) c8_broy_elpa.inp -43.77621008751512 OK ( 1.27 sec) Ne_GAPW_nlcc_md.inp -70.17028025545687 OK ( 2.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-6-4 (158 of 265) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sym-2 (164 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.06 sec) c_27_CdSb.inp - OK ( 0.05 sec) c_27_Cementite.inp - OK ( 0.05 sec) c_27_CNCl.inp - OK ( 0.03 sec) c_27_Co2Si.inp - OK ( 0.07 sec) c_27_CrB.inp - OK ( 0.03 sec) c_27_Cu3Sb.inp - OK ( 0.03 sec) c_27_CuSbS2.inp - OK ( 0.05 sec) c_27_CuTe.inp - OK ( 0.03 sec) c_27_Fe2C.inp - OK ( 0.04 sec) c_27_FeB.inp - OK ( 0.04 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.05 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 ( 0.02 sec) c_27_KCNS.inp - OK ( 0.04 sec) c_27_MgB2C2.inp - OK ( 0.11 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 ( 0.03 sec) c_27_Sb2O3.inp - OK ( 0.04 sec) c_27_Sb2S3.inp - OK ( 0.06 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.03 sec) c_27_SSi2.inp - OK ( 0.06 sec) c_27_TiO2.inp - OK ( 0.09 sec) c_27_TiS2.inp - OK ( 0.07 sec) c_27_TlF.inp - OK ( 0.06 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.05 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.06 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.04 sec) c_28_Ga4Ni.inp - OK ( 0.06 sec) c_28_NH3.inp - OK ( 0.09 sec) c_28_NiSSb.inp - OK ( 0.05 sec) c_29_Al12W.inp - OK ( 0.06 sec) c_29_aN2.inp - OK ( 0.03 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.14 sec) c_29_SC16.inp - OK ( 0.03 sec) c_29_skutterudite.inp - OK ( 0.06 sec) c_2_aPu.inp - OK ( 0.05 sec) c_2_Cf.inp - OK ( 0.02 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.13 sec) c_31_AsCu3S4.inp - OK ( 0.06 sec) c_31_C3Pu2.inp - OK ( 0.07 sec) c_31_cl16.inp - OK ( 0.04 sec) c_31_Cu5Zn8.inp - OK ( 0.08 sec) c_31_Fe4C.inp - OK ( 0.03 sec) c_31_MgAgAs.inp - OK ( 0.08 sec) c_31_MgSnCu4.inp - OK ( 0.05 sec) c_31_SiF4.inp - OK ( 0.03 sec) c_31_sulvanite.inp - OK ( 0.04 sec) c_31_zincblende.inp - OK ( 0.05 sec) c_32_Ag2O.inp - OK ( 0.06 sec) c_32_aPo.inp - OK ( 0.03 sec) c_32_aReO3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sym-3 (157 of 265) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gapw-3 (165 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.12 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 ( 0.10 sec) wat_mode_sel_range.inp - OK ( 0.08 sec) wat_md_vib_init.inp 165.643771 OK ( 0.07 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.48 sec) N3dye_geoopt.inp 0.5616272352 OK ( 12.77 sec) N3dye_vib_bfgs.inp 1503.829794 OK ( 1.97 sec) N3dye_vib_bfgs2.inp 1721.151826 OK ( 0.84 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 0.89 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.72 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.24 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.86 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-5-vib (160 of 265) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sym-5 (166 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679287E+00 OK ( 9.21 sec) ch3.inp 2.83902800987E+01 OK ( 5.34 sec) ch4-admm.inp -7.10694480455E+00 OK ( 6.58 sec) h2o.inp 1.26297506449E+01 OK ( 3.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hfx-stress (161 of 265) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ri-laplace-mp2 (167 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/LIBTEST test_01.inp - OK ( 5.02 sec) test_02.inp - OK ( 0.95 sec) test_pw.inp - OK ( 0.14 sec) test_pw_02.inp - OK ( 0.03 sec) test_pw_03.inp - OK ( 0.02 sec) test_pw_04.inp - OK ( 6.18 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 1.32 sec) test_cp_fm_gemm_02.inp - OK ( 0.98 sec) eig.inp - OK ( 0.03 sec) dbcsr_mm_blas.inp - OK ( 0.04 sec) dbcsr_multistack.inp - OK ( 0.15 sec) dbcsr_types.inp - OK ( 0.13 sec) dbcsr_blocks_01.inp 20978908949.261909 OK ( 0.22 sec) dbcsr_blocks_02.inp 21229174127.238155 OK ( 0.19 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.15 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.16 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.15 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.12 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 ( 0.10 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.12 sec) dbcsr_io_1.inp - OK ( 0.06 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.67 sec) test_eri_mme_accuracy.inp - OK ( 0.76 sec) test_eri_mme_accuracy_longrange.inp - OK ( 0.94 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.71 sec) test_eri_mme_performance.inp - OK ( 1.64 sec) test_minimax.inp - OK ( 0.68 sec) test_shg_integrals_01.inp - OK ( 1.59 sec) test_shg_integrals_02.inp - OK ( 0.79 sec) grid_ref_backend_ortho.inp -21.04944231395037 OK ( 0.50 sec) grid_validate_ortho.inp -21.04944231395037 OK ( 0.66 sec) grid_ref_backend_nonortho.inp -18.04976254477362 OK ( 0.29 sec) grid_validate_nonortho.inp -18.04976254477362 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/LIBTEST (159 of 265) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-pexsi (168 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 3.92 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 4.00 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 4.52 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 5.70 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 7.43 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005359086 OK ( 5.13 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644229337 OK ( 4.74 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 11.55 sec) G0W0_OH_PBE.inp 11.80 OK ( 6.43 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 2.24 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 6.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gw-cubic (154 of 265) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sym-1 (169 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287982 OK ( 4.47 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287983 OK ( 5.00 sec) CH3-BP-NONE.inp -7.36784986947990 OK ( 4.49 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172736 OK ( 4.97 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702659 OK ( 4.24 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348129 OK ( 6.53 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 5.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-admm-1 (162 of 265) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-rpa-cubic-scaling (170 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483164 OK ( 4.63 sec) RI_laplace_MP2_CH3.inp -7.261764758835329 OK ( 5.62 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493826 OK ( 5.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ri-laplace-mp2 (167 of 265) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-4-3 (171 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gapw-3 CO.inp -113.27555193628857 OK ( 2.49 sec) CO_xastpxhh.inp -103.60211898341163 OK ( 6.17 sec) CO_xastpval.inp -113.27555193676089 OK ( 0.53 sec) CO_xastpxhh_loclist.inp -89.94440214385824 OK ( 1.24 sec) CO_xes_core1homo0.inp -112.77416154443702 OK ( 2.99 sec) CO_xes_core0.5.inp -103.51266887220270 OK ( 5.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gapw-3 (165 of 265) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-1-2 (172 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.15 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.07 sec) c_32_bcc.inp - OK ( 0.04 sec) c_32_bcristobalite.inp - OK ( 0.18 sec) c_32_Ca33Ge.inp - OK ( 0.16 sec) c_32_Ca7Ge.inp - OK ( 0.27 sec) c_32_causterite.inp - OK ( 0.14 sec) c_32_cferrite.inp - OK ( 0.54 sec) c_32_Cr23C6.inp - OK ( 0.32 sec) c_32_Cr3Si.inp - OK ( 0.04 sec) c_32_CsCl.inp - OK ( 0.04 sec) c_32_Cu2Mg.inp - OK ( 0.13 sec) c_32_Cu3Au.inp - OK ( 0.05 sec) c_32_diamond.inp - OK ( 0.13 sec) c_32_F3W3C.inp - OK ( 0.23 sec) c_32_fcc.inp - OK ( 0.12 sec) c_32_ferrite.inp - OK ( 0.11 sec) c_32_fluorite.inp - OK ( 0.14 sec) c_32_Ga4Ni3.inp - OK ( 0.18 sec) c_32_hausterite.inp - OK ( 0.09 sec) c_32_Heusler.inp - OK ( 0.24 sec) c_32_hferrite16.inp - OK ( 0.12 sec) c_32_hferrite54.inp - OK ( 0.14 sec) c_32_La2O3.inp - OK ( 0.09 sec) c_32_NaCl.inp - OK ( 0.15 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.20 sec) c_32_Pt3O4.inp - OK ( 0.06 sec) c_32_Sb2Tl7.inp - OK ( 0.12 sec) c_32_Si34.inp - OK ( 0.20 sec) c_32_Si46.inp - OK ( 0.11 sec) c_32_spinel.inp - OK ( 0.21 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 ( 0.04 sec) c_5_AlCl3.inp - OK ( 0.03 sec) c_5_AsCu3S4.inp - OK ( 0.03 sec) c_5_aSe.inp - OK ( 0.09 sec) c_5_AsGa.inp - OK ( 0.02 sec) c_5_AsK3S4.inp - OK ( 0.06 sec) c_5_Au5Mn2.inp - OK ( 0.03 sec) c_5_AuTe2.inp - OK ( 0.04 sec) c_5_B2Pd5.inp - OK ( 0.05 sec) c_5_bSe.inp - OK ( 0.04 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.03 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.05 sec) c_5_GeS2.inp - OK ( 0.04 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.04 sec) c_5_NiTi.inp - OK ( 0.02 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.20 sec) c_5_PdSn2.inp - OK ( 0.03 sec) c_5_Pu.inp - OK ( 0.03 sec) c_5_ZrO2.inp - OK ( 0.03 sec) c_7_AgZn.inp - OK ( 0.04 sec) c_7_BiI3.inp - OK ( 0.02 sec) c_7_cubane.inp - OK ( 0.04 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-2020-10-26_13-15-32/tests/QS/regtest-sym-4 (163 of 265) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-1-3 (173 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.04 sec) c_17_rutile.inp - OK ( 0.05 sec) c_17_sCrFe.inp - OK ( 0.11 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 ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.06 sec) c_17_zircon.inp - OK ( 0.06 sec) c_1_AsKSe2.inp - OK ( 0.04 sec) c_1_FeS2.inp - OK ( 0.04 sec) c_21_bainite.inp - OK ( 0.04 sec) c_21_bquartz.inp - OK ( 0.04 sec) c_21_CrSi2.inp - OK ( 0.04 sec) c_21_Mg2Ni.inp - OK ( 0.04 sec) c_22_Al5C3N.inp - OK ( 0.07 sec) c_22_bgraphite.inp - OK ( 0.03 sec) c_22_BN.inp - OK ( 0.03 sec) c_22_moissanite4.inp - OK ( 0.04 sec) c_22_moissanite6.inp - OK ( 0.04 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.04 sec) c_23_Fe2P.inp - OK ( 0.04 sec) c_23_KAgCN2.inp - OK ( 0.07 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.05 sec) c_24_AlCCr2.inp - OK ( 0.06 sec) c_24_AlN3Ti4.inp - OK ( 0.08 sec) c_24_AsTi.inp - OK ( 0.05 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.05 sec) c_24_CMo.inp - OK ( 0.06 sec) c_24_CoSn.inp - OK ( 0.03 sec) c_24_Ctb.inp - OK ( 0.06 sec) c_24_Cu2Te.inp - OK ( 0.03 sec) c_24_CuS.inp - OK ( 0.04 sec) c_24_graphite.inp - OK ( 0.04 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.05 sec) c_24_lavesC14.inp - OK ( 0.05 sec) c_24_lavesC36.inp - OK ( 0.09 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.06 sec) c_24_londsalite.inp - OK ( 0.05 sec) c_24_MoS2.inp - OK ( 0.04 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.04 sec) c_24_NiAs.inp - OK ( 0.04 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.04 sec) c_24_W2B5.inp - OK ( 0.08 sec) c_25_AgAuSe.inp - OK ( 0.04 sec) c_25_AlPS4.inp - OK ( 0.04 sec) c_25_BaS3.inp - OK ( 0.04 sec) c_27_aIrV.inp - OK ( 0.03 sec) c_27_aNp.inp - OK ( 0.04 sec) c_27_aS.inp - OK ( 0.07 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.14 sec) c_27_CaCl2.inp - OK ( 0.03 sec) c_27_CaTiO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sym-2 (164 of 265) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-rtp-2 (174 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.04 sec) c_8_Fe2P.inp - OK ( 0.03 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.04 sec) c_9_moissanite.inp - OK ( 0.03 sec) c_9_NiS.inp - OK ( 0.04 sec) c_s24_CrCl3.inp - OK ( 0.06 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.02 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.01 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.04 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 ( 0.02 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.01 sec) G_C8h.inp - OK ( 0.02 sec) G_C8.inp - OK ( 0.02 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.01 sec) G_Cinfv.inp - OK ( 0.01 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.01 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.01 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 ( 0.01 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.02 sec) G_D7h.inp - OK ( 0.01 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.04 sec) G_Kh.inp - OK ( 0.02 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.01 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.01 sec) G_Td.inp - OK ( 0.02 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sym-5 (166 of 265) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-6-3 (175 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615106 OK ( 1.23 sec) HeH-cdft-newton-fd1.inp -2.432124885986990 OK ( 4.50 sec) HeH-cdft-md-newton-1-1.inp -2.438122049370903 OK ( 2.64 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661487179 OK ( 2.98 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661488425 OK ( 2.86 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302661 OK ( 3.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-4-3 (171 of 265) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-15 (176 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.04 sec) c_10_Al3Ni2.inp - OK ( 0.03 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.03 sec) c_10_bB.inp - OK ( 0.39 sec) c_10_Bi2Te3.inp - OK ( 0.03 sec) c_10_bO2.inp - OK ( 0.02 sec) c_10_CaC6.inp - OK ( 0.04 sec) c_10_caswellsiverite.inp - OK ( 0.04 sec) c_10_Fe7W6.inp - OK ( 0.06 sec) c_10_H3Ho.inp - OK ( 0.08 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 ( 0.04 sec) c_10_WC.inp - OK ( 0.02 sec) c_12_Al2CdS4.inp - OK ( 0.03 sec) c_12_BPO4.inp - OK ( 0.03 sec) c_13_MoNi4.inp - OK ( 0.03 sec) c_13_PdS.inp - OK ( 0.04 sec) c_13_Te4Ti5.inp - OK ( 0.03 sec) c_14_cristaobalite.inp - OK ( 0.04 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 ( 0.04 sec) c_15_PZT.inp - OK ( 0.03 sec) c_15_stannite.inp - OK ( 0.04 sec) c_17_Al2Cu.inp - OK ( 0.05 sec) c_17_Al3Ti.inp - OK ( 0.04 sec) c_17_Al3Zr.inp - OK ( 0.05 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.05 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.05 sec) c_17_AuCu.inp - OK ( 0.02 sec) c_17_B50.inp - OK ( 0.23 sec) c_17_bBeO.inp - OK ( 0.07 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.04 sec) c_17_bU.inp - OK ( 0.06 sec) c_17_Cu2Sb.inp - OK ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.05 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.03 sec) c_17_In2S3.inp - OK ( 0.09 sec) c_17_In.inp - OK ( 0.04 sec) c_17_Ir3Si.inp - OK ( 0.05 sec) c_17_Mn12Th.inp - OK ( 0.06 sec) c_17_Mn3O4.inp - OK ( 0.06 sec) c_17_MoB.inp - OK ( 0.04 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.05 sec) c_17_NbNi8.inp - OK ( 0.06 sec) c_17_NbP.inp - OK ( 0.04 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sym-1 (169 of 265) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hybrid-2 (177 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137079616 OK ( 3.58 sec) si8_lsd_broy_wc_list.inp 992.1693045235 OK ( 3.27 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823293 OK ( 3.34 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 3.48 sec) c8_kerker.inp -44.11857062837738 OK ( 0.81 sec) c8_pmix.inp -43.56688833744248 OK ( 0.73 sec) c8_pmix_gapw.inp -41.11266625407774 OK ( 1.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-6-3 (175 of 265) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dm-ls-scf-2 (178 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 0.54 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 0.64 sec) water_3_dist.inp -0.146090953012E-03 OK ( 0.57 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.19 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 0.68 sec) ethene.inp 0.300193181240E-02 OK ( 0.32 sec) butane.inp 0.465913117368E-01 OK ( 0.89 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.05 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.35 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.40 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.35 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.27 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.29 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.23 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.26 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.12 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.27 sec) h2po4.inp -0.793833783008E+01 OK ( 0.50 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.33 sec) multi_frag.inp -0.417322869047E+01 OK ( 2.94 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 2.15 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.11 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.13 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.14 sec) h2.inp 0.0031286159 OK ( 0.02 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-1-2 (172 of 265) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-4-2 (179 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.28 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.53 sec) H+.inp 0.016349647995117 OK ( 0.26 sec) ef.inp 0.000237442973528 OK ( 0.04 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.17 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.08 sec) multipole_charge.inp -15.287642442896628 OK ( 0.04 sec) multipole_charge_check.inp -15.287641646632418 OK ( 0.03 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603410 OK ( 0.01 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.08 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.46 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.28 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717490 OK ( 2.77 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.85 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.74 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 3.01 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104959 OK ( 2.90 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.22 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.23 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-1-3 (173 of 265) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/DFTB/regtest-nonscc (180 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.02 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.60 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.15 sec) H2-rtp_CN.inp -0.90223968344468 OK ( 1.02 sec) H2-rtp_ETRS_PADE.inp -0.90223968349592 OK ( 0.94 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.17 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.62 sec) H2-rtp_restart.inp -0.90223968349592 OK ( 1.05 sec) H2-rtp_restart-1.inp -0.90223968361438 OK ( 0.48 sec) H2-rtp-efield.inp -0.82968796540246 OK ( 1.54 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.29 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 2.26 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 2.05 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349551 OK ( 1.02 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468689 OK ( 3.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-rtp-2 (174 of 265) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-2 (181 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733577340911 OK ( 7.36 sec) test_pexsi.inp -103.006481136742266 OK ( 4.45 sec) test_entropic_pexsi.inp -31.161826985076576 OK ( 13.58 sec) rho_mixing_pexsi.inp -43.839713739185882 OK ( 22.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-pexsi (168 of 265) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest-4 (182 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581152 OK ( 2.00 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728225 OK ( 2.93 sec) CH3-hybrid-handh-lsd.inp -39.50416074421299 OK ( 2.84 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535490 OK ( 2.82 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303138 OK ( 2.91 sec) NE-hybrid-HSE03-lda.inp -128.91384797314004 OK ( 2.57 sec) NE-hybrid-HSE06-lda.inp -128.80112152310480 OK ( 2.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hybrid-2 (177 of 265) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nmr-5 (183 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.38 sec) HeH-cdft-newton-fd1backward.inp -2.80098714080714 OK ( 1.43 sec) HeH-cdft-newton-fd2.inp -2.71319886133781 OK ( 1.63 sec) HeH-cdft-newton-fd1central.inp -2.76357433302911 OK ( 1.72 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852069736161 OK ( 4.62 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516544 OK ( 0.96 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831950178 OK ( 5.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-4-2 (179 of 265) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-shell-pol (184 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 0.38 sec) ace_ala_nme_pm6_01.inp -67.527159993652731 OK ( 1.37 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 1.56 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 1.44 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 1.02 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 0.97 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 0.95 sec) ace_ala_nme_pm6_07.inp -67.527159822622707 OK ( 1.42 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 1.41 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 1.48 sec) ace_ala_nme_pm6_10.inp -67.527164714464789 OK ( 1.05 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 1.14 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 1.08 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.28 sec) H2O-32-dftb-ls-5.inp -65.156508922082011 OK ( 0.39 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dm-ls-scf-2 (178 of 265) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-stress (185 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.07 sec) ch2o-2.inp -5.82159061359820 OK ( 0.16 sec) ch2o-3.inp -5.81373413468792 OK ( 0.13 sec) ch2o-r.inp -5.81373413468792 OK ( 0.17 sec) h2-1.inp -0.70875565358819 OK ( 0.04 sec) h2-2.inp -0.70875565358819 OK ( 0.04 sec) h2-3.inp -0.70875565358819 OK ( 0.03 sec) h2-4.inp -0.71042952969308 OK ( 0.13 sec) h2o-32_1.inp -131.08636939008781 OK ( 0.55 sec) h2o-32_2.inp -131.07999691054360 OK ( 0.50 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.38 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.62 sec) MoS.inp -2.99616182900092 OK ( 0.26 sec) n2.inp -4.86560729572791 OK ( 0.86 sec) s2.inp -4.83731808711857 OK ( 0.20 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.08 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.29 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 0.51 sec) co2_1.inp -8.55586246566686 OK ( 0.06 sec) co2_2.inp -8.55586246566686 OK ( 0.07 sec) co2_3.inp -8.55586246566686 OK ( 0.06 sec) si_kp1.inp -10.06358203475392 OK ( 0.90 sec) si_kp2.inp - OK ( 5.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/DFTB/regtest-nonscc (180 of 265) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hirshfeld (186 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.24 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.29 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.26 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.08 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.08 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.07 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.10 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.10 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.23 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.10 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.34 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.09 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.12 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.25 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.60 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.45 sec) sod.inp 0.119421504330E+02 OK ( 0.25 sec) sod2.inp 0.119421504330E+02 OK ( 0.25 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.86 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.92 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.16 sec) H2O-ST_debug.inp 0.000001977865 OK ( 2.25 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.36 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.31 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 2.09 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 2.02 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-2 (181 of 265) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-image (187 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.30 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.38 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.42 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.33 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.34 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.40 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.41 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.38 sec) fixed_points.inp 17.200199874623529 OK ( 0.02 sec) mtd_test0.inp -0.752844452900E-02 OK ( 6.53 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 6.17 sec) mtd_test0_cuthill.inp -0.876148635039E-02 OK ( 6.39 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 6.80 sec) mtd_test0_cuthillslow.inp -0.980794744892E-02 OK ( 6.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-15 (176 of 265) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/NEB/regtest-4 (188 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429510059 OK ( 8.06 sec) input_shell.inp -178.836492433058282 OK ( 8.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-shell-pol (184 of 265) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-meta (189 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest-4 4ring1.inp -596.99320503223362 OK ( 2.79 sec) 4ring2.inp -596.99253739407061 OK ( 2.42 sec) 5ring1.inp -747.21035426295498 OK ( 2.18 sec) 5ring2.inp -747.21035426295532 OK ( 2.71 sec) 5ring3.inp -747.20965558444925 OK ( 2.50 sec) 6ring1.inp -896.90110401255515 OK ( 2.25 sec) 6ring2.inp -896.90118006226976 OK ( 2.45 sec) 6ring3.inp -896.90058084917337 OK ( 2.59 sec) 6ring4.inp -896.90057395783026 OK ( 2.20 sec) 6ring5.inp -896.90289382793185 OK ( 2.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest-4 (182 of 265) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mp2-2 (190 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.31 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.57 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.85 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 6.44 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 6.88 sec) o2-gapw-uks-4.inp 0.766186E+03 OK ( 3.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nmr-5 (183 of 265) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ot-refine-2 (191 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 0.35 sec) htest_2.inp -17.14603641519600 OK ( 0.36 sec) htest_3.inp -17.14603641519600 OK ( 0.38 sec) htest_4.inp -17.14603641519600 OK ( 0.37 sec) htest_5.inp -17.14603641519600 OK ( 0.38 sec) htest_6.inp -17.14603641519600 OK ( 0.52 sec) htest_7.inp -17.13771713041178 OK ( 0.46 sec) htest_8.inp -17.13771713041175 OK ( 0.46 sec) htest_9.inp -17.13771713041177 OK ( 0.56 sec) hlsd_1.inp -16.81101156813314 OK ( 0.59 sec) hlsd_2.inp -16.81101156813314 OK ( 0.84 sec) hlsd_3.inp -16.81101156813314 OK ( 0.63 sec) hlsd_4.inp -16.81101156813314 OK ( 0.65 sec) hlsd_5.inp -16.81101156813314 OK ( 0.71 sec) hlsd_6.inp -16.80070757658128 OK ( 0.68 sec) hlsd_7.inp -16.80070757658130 OK ( 0.68 sec) hlsd_8.inp -16.80070757658131 OK ( 0.97 sec) hlsd_9.inp -16.80070757658128 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hirshfeld (186 of 265) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-2-1 (192 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976331 OK ( 2.98 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976303 OK ( 3.19 sec) Cu-H2-qmmm-image-2.inp -1.15440438005068 OK ( 2.91 sec) Cu-H2-qmmm-image-3.inp -1.11673069976321 OK ( 3.89 sec) Cu-H2-qmmm-image-4.inp -1.11520145054564 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-image (187 of 265) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dft-vdw-corr-1 (193 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260894 OK ( 2.10 sec) 2gly_IT-NEB-CV.inp -1.78745287523053 OK ( 3.23 sec) 2gly_IT-NEB-CV-res.inp -1.79824935431135 OK ( 1.38 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294944949 OK ( 4.39 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84489661948078 OK ( 3.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/NEB/regtest-4 (188 of 265) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/DFTB/regtest (194 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 12.63 sec) acid_water_meta.inp -79.84585655596901 OK ( 2.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-meta (189 of 265) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/xTB/regtest (195 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316861E-02 OK ( 2.01 sec) LiH-stress-lda-uks.inp -5.41331233598E-02 OK ( 2.79 sec) LiH-stress-pbe-rks.inp 3.10592428841E-01 OK ( 2.48 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 4.82 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 2.18 sec) SiC-stress-tpss.inp 1.33145056114E+00 OK ( 11.98 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 4.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-stress (185 of 265) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-9 (196 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 3.72 sec) H2-vib_tc.inp -5.75138548 OK ( 3.60 sec) H2O-2.inp -17.14619644944920 OK ( 0.73 sec) H2O-3.inp -17.14553123442888 OK ( 0.80 sec) H2O-4.inp -17.14677584577016 OK ( 0.74 sec) ZrO.inp -62.20520122490162 OK ( 0.50 sec) Ar-12.inp -21.04251999575884 OK ( 0.80 sec) Ar-13.inp -21.12624107439688 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-2-1 (192 of 265) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-gapw (197 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669218 OK ( 0.21 sec) h2o_ot_chol_diis_1.inp -17.13847256795216 OK ( 0.30 sec) h2o_ot_lwdn_1.inp -17.09607220197874 OK ( 0.26 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601364 OK ( 0.30 sec) o2_ot_chol_1.inp -31.70785812512633 OK ( 0.34 sec) o2_ot_chol_diis_1.inp -31.82229826058809 OK ( 0.37 sec) o2_ot_lwdn_1.inp -31.70373819277471 OK ( 0.33 sec) o2_ot_lwdn_diis_1.inp -31.81621403029274 OK ( 0.42 sec) h2o_ot_precond_2.inp -15.99989407904096 OK ( 0.15 sec) h2o_ot_precond_3.inp -15.99989407904096 OK ( 0.16 sec) h2o_ot_precond_5.inp -15.99918948167227 OK ( 0.16 sec) h2o_ot_precond_6.inp -15.99918948167227 OK ( 0.15 sec) h2o_ot_precond_7.inp -15.97103079420195 OK ( 0.14 sec) h2o_ot_precond_8.inp -15.97103079420195 OK ( 0.15 sec) h2o_ot_precond_10.inp -16.03148125390915 OK ( 0.17 sec) h2o_ot_precond_11.inp -16.03148125390916 OK ( 0.15 sec) no_ot_precond_2.inp -24.42342773822943 OK ( 0.21 sec) no_ot_precond_3.inp -24.42342773822942 OK ( 0.23 sec) no_ot_precond_5.inp -24.52785846600651 OK ( 0.26 sec) no_ot_precond_6.inp -24.52785846600651 OK ( 0.25 sec) no_ot_precond_7.inp -24.50843741735982 OK ( 0.29 sec) no_ot_precond_8.inp -24.50843741735982 OK ( 0.34 sec) no_ot_precond_10.inp -24.51330398781546 OK ( 0.27 sec) no_ot_precond_11.inp -24.51330398781545 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ot-refine-2 (191 of 265) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-4-1 (198 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612494313 OK ( 8.36 sec) H2O-02.inp -17.157097357546625 OK ( 8.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mp2-2 (190 of 265) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-4 (199 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052113609 OK ( 1.97 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.24 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.06 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.09 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.21 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.34 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.19 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.25 sec) dftd3src1.inp -0.02610167828267 OK ( 2.49 sec) dftd3src2.inp -0.01190472610032 OK ( 6.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dft-vdw-corr-1 (193 of 265) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/TMC/regtest (200 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/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 ( 0.08 sec) epc_1.inp -4.07357205844602 OK ( 0.12 sec) epc_2.inp -4.07355023693330 OK ( 0.11 sec) epc_3.inp -4.10500910796087 OK ( 0.12 sec) epc_4.inp -4.07358020377115 OK ( 0.13 sec) fdeb_1.inp - OK ( 1.21 sec) fdeb_2.inp - OK ( 1.11 sec) fdeb_3.inp - OK ( 1.24 sec) fdeb_4.inp - OK ( 1.83 sec) fdeb_5.inp - OK ( 1.31 sec) fdeb_6.inp - OK ( 1.67 sec) fdeb_7.inp - OK ( 2.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/DFTB/regtest (194 of 265) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-1-1 (201 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846596571 OK ( 3.99 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104848871732 OK ( 4.41 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935900637 OK ( 2.35 sec) Cubic_RPA_CH3.inp -7.414901056476232 OK ( 5.45 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386952378 OK ( 3.88 sec) RPA_kpoints_H2O.inp -17.384612021187746 OK ( 23.97 sec) RPA_kpoints_H2O_batched.inp -17.384612021220590 OK ( 41.95 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520739 OK ( 9.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-rpa-cubic-scaling (170 of 265) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-chi-1 (202 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.18 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.16 sec) wdimmc_scc.inp -5.76659939309739 OK ( 0.22 sec) wdimmc_nonscc.inp -5.76659939309739 OK ( 0.18 sec) epc_1.inp -5.77019903377016 OK ( 0.20 sec) epc_2.inp -5.77017237051011 OK ( 0.18 sec) epc_3.inp -5.77019903377016 OK ( 0.19 sec) epc_4.inp -5.77021119370205 OK ( 0.22 sec) fdeb_1.inp - OK ( 1.64 sec) fdeb_2.inp - OK ( 1.62 sec) fdeb_3.inp - OK ( 1.25 sec) fdeb_4.inp - OK ( 1.60 sec) fdeb_5.inp - OK ( 1.27 sec) fdeb_6.inp - OK ( 1.73 sec) fdeb_7.inp - OK ( 1.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/xTB/regtest (195 of 265) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-14 (203 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615106 OK ( 1.38 sec) HeH-cdft-secant.inp -2.43380161367045 OK ( 1.89 sec) HeH-cdft-broyden-bt1.inp -2.43247404298275 OK ( 2.70 sec) HeH-cdft-broyden-bt2.inp -2.43226496743111 OK ( 2.98 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270791021195 OK ( 2.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-4-1 (198 of 265) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-10 (204 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.02 sec) TMC_1pot_H2ONH4.inp 0.20328768924022111 OK ( 0.09 sec) TMC_prot_reorder.inp 4.7761910846989579 OK ( 0.69 sec) TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.19 sec) TMC_PT.inp 0.55029051152245523 OK ( 0.12 sec) TMC_NPT.inp 4.4183527090890600 OK ( 0.21 sec) TMC_NPT_2pot.inp 4.7682876287348064 OK ( 0.71 sec) TMC_NPT_2pot_2.inp 4.7658426157334608 OK ( 0.61 sec) TMC_NPT_2pot_PT.inp 4.7855708318741774 OK ( 0.35 sec) TMC_sub_box.inp - OK ( 0.55 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.08 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/TMC/regtest (200 of 265) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ot-refine (205 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566767 OK ( 10.56 sec) C2H4_GRRM.inp -13.92453880694725 OK ( 0.30 sec) h2o_GRRM.inp 1465.664690 OK ( 2.04 sec) C2H4_frozen_GRRM.inp -13.92453880694725 OK ( 0.29 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 1.38 sec) C2H4_SCINE.inp -13.13721155240698 OK ( 0.39 sec) h2o_SCINE.inp 1465.664690 OK ( 1.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gpw-9 (196 of 265) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-1 (206 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 1.77 sec) crys_per_qmmm_anal.inp -0.03306937253979 OK ( 1.78 sec) crys_per_qmmm_spln.inp -0.03306936689286 OK ( 1.82 sec) crys_per_qmmm_none.inp -0.08375440741158 OK ( 1.08 sec) acn-qmmm-re.inp -14.78512402427955 OK ( 0.60 sec) acn-conn-1.inp -291.98859224816289 OK ( 1.67 sec) wat_nacl.inp -16.691503876245207 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-4 (199 of 265) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/SE/regtest_2 (207 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046730748 OK ( 1.76 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 1.87 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475013 OK ( 5.76 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 4.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-gapw (197 of 265) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mp2-1 (208 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.23 sec) pot_input.inp 0.427871243040E-01 OK ( 0.05 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.06 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.06 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.06 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.06 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.07 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.07 sec) gmax.inp -0.108299222629E+01 OK ( 0.10 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.08 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.05 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.84 sec) argon.inp -0.211229963864E+00 OK ( 0.72 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.87 sec) water_1.inp 0.374760458659E-02 OK ( 0.93 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.15 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.12 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.18 sec) water_2.inp 0.268336530288E-02 OK ( 0.89 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-1-1 (201 of 265) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gapw-2 (209 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.45 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.40 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 5.80 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 5.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-chi-1 (202 of 265) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-2-erf (210 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623750 OK ( 0.58 sec) h2o_ot_refine_2.inp -17.09533893327909 OK ( 0.57 sec) h2o_ot_refine_diis_1.inp -17.16034285286432 OK ( 0.56 sec) h2o_ot_refine_diis_2.inp -17.13286784415032 OK ( 0.64 sec) o2_ot_refine_1.inp -31.50322326962603 OK ( 0.96 sec) o2_ot_refine_2.inp -31.29867256671336 OK ( 0.93 sec) o2_ot_refine_diis_1.inp -31.68975974949759 OK ( 0.99 sec) o2_ot_refine_diis_2.inp -31.26277230138913 OK ( 0.98 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 0.88 sec) o2_ot_refine_roks.inp -31.23722653728792 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ot-refine (205 of 265) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.63 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.96 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.84 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.01 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.93 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 1.21 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.04 sec) imp_test_21.inp 0.804574647188983 OK ( 0.03 sec) imp_test_22.inp 0.804574647188983 OK ( 0.01 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.03 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.02 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 ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-14 (203 of 265) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-md-lgvregion (211 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-2-swave (212 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668601 OK ( 1.48 sec) water-cdft-1.inp 7.980507208154 OK ( 0.35 sec) water-cdft-2.inp 7.980507208154 OK ( 0.41 sec) water-cdft-3.inp 7.980507208154 OK ( 0.32 sec) water-cdft-4.inp 7.980507208154 OK ( 0.39 sec) water-cdft-5.inp 7.980507208154 OK ( 0.37 sec) water-cdft-6.inp 7.980507208154 OK ( 0.32 sec) water-cdft-9.inp 9.993315307080 OK ( 3.59 sec) water-cdft-7.inp 7.895327942825 OK ( 0.32 sec) water-cdft-8.inp 7.980463707323 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-1 (206 of 265) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-8 (213 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/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 ( 0.94 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.89 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.88 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.55 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.70 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.64 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.81 sec) Si_tersoff_qmmm.inp -3418.06809308957509 OK ( 4.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/SE/regtest_2 (207 of 265) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-2 (214 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235007038 OK ( 4.95 sec) Li.inp -7.442887463667538 OK ( 7.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mp2-1 (208 of 265) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-almo-eda (215 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.15 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.19 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.15 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.15 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 ( 0.56 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.63 sec) nh3-meta-2.inp 0.646119453297E-02 OK ( 0.59 sec) nh3-meta-3.inp 0.256487807804E-02 OK ( 0.59 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.20 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.22 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.30 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.19 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.69 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.76 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-10 (204 of 265) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-gauss (216 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994158 OK ( 0.89 sec) NO2-ROKS.inp -203.77833570926830 OK ( 2.09 sec) C-levelshift.inp -37.44694658478174 OK ( 0.95 sec) H2-pbe-restart-run.inp -0.60698327541572 OK ( 3.10 sec) H2-pbe-restart-rerun.inp -0.60698327541578 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-gapw-2 (209 of 265) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest-3-3 (217 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073053365 OK ( 8.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-almo-eda (215 of 265) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-epr-2 (218 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030242 OK ( 1.05 sec) langevin_regions-2.inp -34.29678091855079 OK ( 1.04 sec) langevin_regions-3.inp -34.28350497030240 OK ( 1.12 sec) langevin_regions-4.inp -34.28727330165425 OK ( 1.12 sec) langevin_regions-5.inp -34.36743843099512 OK ( 1.69 sec) langevin_regions-6.inp -34.36335813030832 OK ( 1.70 sec) langevin_regions-7.inp -34.37404120268204 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-md-lgvregion (211 of 265) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ot-1-vib (219 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.01 sec) G87_2.inp -0.145433971013E+01 OK ( 2.12 sec) G96.inp -0.136974966200E+01 OK ( 1.82 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 1.93 sec) water.inp -0.217671791223E-04 OK ( 0.88 sec) water_vel.inp 0.326955141887E-03 OK ( 1.00 sec) water_2.inp 0.210987116850E-02 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-8 (213 of 265) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-elpa-qr (220 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.36 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.40 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.48 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.30 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.38 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.30 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.37 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.49 sec) HeH-cdft-5.inp 0.1451730892981 OK ( 0.72 sec) HeH-cdft-6.inp 0.1451730892977 OK ( 0.72 sec) HeH-cdft-7.inp 0.1451730892983 OK ( 0.64 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.31 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-2 (214 of 265) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.02 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-gauss (216 of 265) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-all-electron (221 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hybrid-1 (222 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130155 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329367 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429833 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754744067 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733210 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723889 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301399 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786990624 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974049 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888067 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760114 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635716511 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531944 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491299 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616842 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601990 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799045 OK ( 5.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-2-swave (212 of 265) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/FARMING/regtest-1 (223 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796132 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061195514 OK ( 0.20 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560861445 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633615 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229929 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653134 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584141 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178052 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069125533 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474164520 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554817 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093019 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456138502 OK ( 0.54 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773296 OK ( 2.01 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146001 OK ( 2.05 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718381623 OK ( 2.18 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630966 OK ( 2.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-2-erf (210 of 265) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/TMC/regtest_ana_post_proc (224 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881213 OK ( 2.05 sec) wfn_ex2.inp -636.12635360967465 OK ( 1.97 sec) wfn_ex3.inp -636.12635356502642 OK ( 2.36 sec) wfn_ex4.inp -636.12635359100182 OK ( 2.22 sec) H2O-4.inp -636.04298707892735 OK ( 3.56 sec) LiH.inp 1.04528094398E+01 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest-3-3 (217 of 265) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/FE/regtest-1 (225 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.32 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.06 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.09 sec) TMC_ana_dip_cl.inp - OK ( 0.05 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.06 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.09 sec) TMC_ana_extend_trajectory.inp - OK ( 0.35 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/TMC/regtest_ana_post_proc (224 of 265) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-9 (226 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.27 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 1.63 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 4.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-all-electron (221 of 265) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ot-refine-3 (227 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519604 OK ( 3.08 sec) si128-elpa-qr.inp 0.24150048519604 OK ( 3.03 sec) si128-elpa-qr-unsafe.inp 0.24150048519604 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-elpa-qr (220 of 265) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-11 (228 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088588 OK ( 2.09 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104167 OK ( 1.93 sec) H2O-hybrid-pbe0.inp -76.31995335312682 OK ( 1.99 sec) H2O-hybrid-b3lyp.inp -76.37338940401865 OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hybrid-1 (222 of 265) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-as (229 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 7.52 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.42 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-epr-2 (218 of 265) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-rtp-1 (230 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.79 sec) farming-2.inp - OK ( 0.98 sec) farming-3.inp - OK ( 0.54 sec) farming-4.inp - OK ( 0.90 sec) farming-5.inp - OK ( 0.97 sec) farming-6.inp - OK ( 0.41 sec) farming-7.inp - OK ( 0.66 sec) farming-8.inp - OK ( 0.66 sec) farming-9.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/FARMING/regtest-1 (223 of 265) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-13 (231 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 2.65 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 2.52 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 2.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/FE/regtest-1 (225 of 265) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nmr-3 (232 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.17 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.36 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.23 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.29 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.19 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.23 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-9 (226 of 265) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/NEB/regtest-2 (233 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/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 ( 0.21 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.23 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.19 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.19 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.25 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.19 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.24 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-11 (228 of 265) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-3-1 (234 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-as h2o.inp -17.12434837130643 OK ( 1.38 sec) be.inp -14.49107600944470 OK ( 5.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-as (229 of 265) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mom-1 (235 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683766 OK ( 0.38 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683766 OK ( 0.47 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232909 OK ( 0.74 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232900 OK ( 0.74 sec) h2o_ot_refine_3.inp -17.08884672065216 OK ( 0.32 sec) h2o_ot_refine_4.inp -17.11857283464191 OK ( 0.28 sec) o2_ot_refine_3.inp -31.60858514413055 OK ( 0.46 sec) o2_ot_refine_4.inp -31.58768162895354 OK ( 0.40 sec) h2o_ot_precond_1.inp -16.05766867329450 OK ( 0.19 sec) h2o_ot_precond_2.inp -16.06790080254981 OK ( 0.15 sec) h2o_ot_precond_3.inp -16.02559849783377 OK ( 0.19 sec) h2o_ot_precond_4.inp -15.85782186391539 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ot-refine-3 (227 of 265) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/NEB/regtest-1 (236 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.20 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.19 sec) vib-mixed.inp 2160.693948 OK ( 3.04 sec) dip-mixed.inp -17.248506334912964 OK ( 0.83 sec) vib-int-mixed.inp 2284.489403 OK ( 14.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ot-1-vib (219 of 265) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-pao-3 (237 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 4.08 sec) check_ex_14.inp 0.005020140884419 OK ( 0.08 sec) test_ex_14.inp 0.005020140884419 OK ( 0.08 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.04 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-13 (231 of 265) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/optimize_input/regtest-1 (238 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564927 OK ( 1.42 sec) H2plus-rtp-1.inp -0.52809706564927 OK ( 0.62 sec) H2-rtp.inp -0.90223968349592 OK ( 1.15 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.29 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.91 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-rtp-1 (230 of 265) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-spin-spin-1 (239 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153417 OK ( 0.60 sec) He_pao_initguess_exp.inp -2.888972913350860 OK ( 0.32 sec) He_pao_initguess_fock.inp -2.888972913350860 OK ( 0.32 sec) He_pao_initguess_rotinv.inp -2.888972913350860 OK ( 0.34 sec) He_pao_initguess_gth.inp -2.888972913350860 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-pao-3 (237 of 265) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-properties/resp (240 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.09 sec) driver.inp 0.1072347063760515E+03 OK ( 0.43 sec) driver-restart.inp 0.1076965059321593E+03 OK ( 0.76 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/optimize_input/regtest-1 (238 of 265) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775343 OK ( 1.12 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 1.01 sec) 2gly_EB-NEB.inp 49.27319370383506 OK ( 0.94 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/NEB/regtest-1 (236 of 265) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nmr-2 (241 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest-3-1 (242 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 0.98 sec) 2gly_DIIS-NEB.inp -2.62726002521106 OK ( 0.90 sec) 2gly_DIIS-SD-NEB.inp -0.92697352471836 OK ( 0.73 sec) 2gly_DIIS-SD-2.inp -1.06490775360934 OK ( 0.89 sec) 2gly_DIIS-DNEB.inp -1.91989337360657 OK ( 0.94 sec) 2gly_DIIS-SM.inp 1.75820641299356 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/NEB/regtest-2 (233 of 265) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-field (243 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615106 OK ( 1.19 sec) HeH-cdft-state-1.inp 0.048406444561 OK ( 1.64 sec) HeH-cdft-state-2-reversed.inp -1.819391902442 OK ( 1.71 sec) HeH-mixed-cdft-reversed-1.inp 616.641603572754 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-cdft-3-1 (234 of 265) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/FE/regtest-3 (244 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 4.51 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.32 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nmr-3 (232 of 265) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-optbas (245 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418281 OK ( 0.65 sec) h2o_pbe_mom_s1.inp -16.95846444426307 OK ( 0.68 sec) h2o_pbe_mom_s2.inp -16.85959056543659 OK ( 0.72 sec) h2o_pbe_mom_s3.inp -16.81975343065712 OK ( 0.66 sec) h2o_pbe_t1.inp -16.96729857610821 OK ( 0.76 sec) h2o_pbe_mom_t2.inp -16.87080862224992 OK ( 0.59 sec) h2o_pbe_mom_t3.inp -16.82720533371030 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-mom-1 (235 of 265) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-elpa (246 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-elpa H2O-6.inp -17.14603641519600 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-elpa (246 of 265) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-linearscaling (247 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-field efield.inp - OK ( 0.17 sec) dfield.inp - OK ( 0.09 sec) efield_md.inp 0.374760458659E-02 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-field (243 of 265) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SWARM/regtest-glbopt-1 (248 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.23 sec) H-0.inp -0.319258384771667 OK ( 0.06 sec) H2-0.inp -0.993280881213762 OK ( 0.16 sec) H2.inp -0.037305167769230 OK ( 0.12 sec) H2O-MNDO.inp -12.913048351744974 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SE/regtest-3-1 (242 of 265) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/TAMC/regtest (249 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.75 sec) ch4-gapw-issc-2.inp 0.1124132863261976E+01 OK ( 0.98 sec) no-gapw-issc-1.inp 0.2411285287399670E+03 OK ( 1.09 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.36 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.76 sec) he-polar-1.inp 0.136258E+02 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-spin-spin-1 (239 of 265) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS (250 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.39 sec) CH3OH_periodic.inp 2.456029 OK ( 0.33 sec) graphite.inp -1.073313 OK ( 1.04 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.35 sec) graphite_REPEAT.inp 0.006058 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-properties/resp (240 of 265) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/NEB/regtest-3 (251 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 1.70 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/FE/regtest-3 (244 of 265) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-lsroks (252 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845318 OK ( 0.91 sec) opt-1.inp -.46916008E+03 OK ( 2.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-optbas (245 of 265) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.45 sec) w3-filter.inp -51.14051793253602 OK ( 0.82 sec) w3-filter-2.inp -78.30555080313485 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-linearscaling (247 of 265) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-lrigpw (253 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/FE/regtest-2 (254 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.32 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.26 sec) LJ10_mincrawl_1.inp -0.28422261E-01 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/SWARM/regtest-glbopt-1 (248 of 265) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-fftw (255 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-lsroks O2.inp -31.43642997434301 OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-lsroks (252 of 265) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-quip (256 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.73 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/NEB/regtest-3 (251 of 265) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 5.36 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nmr-2 (241 of 265) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/ATOM/regtest-libxc (257 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-plumed2 (258 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097393 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QMMM/QS/regtest-lrigpw (253 of 265) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sto (259 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS C.inp -5.33863059845552 OK ( 3.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS (250 of 265) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ri-laplace-mp2-cubic (260 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-quip (256 of 265) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dm-ls-scf-4 (261 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/ATOM/regtest-libxc (257 of 265) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-almo-trustr (262 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-plumed2 (258 of 265) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nlmo (263 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/FE/regtest-2 (254 of 265) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983222 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-fftw (255 of 265) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hfx-ri (264 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/TAMC/regtest dimer.inp -31.336010767317564 OK ( 4.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/TAMC/regtest (249 of 265) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-gal19 (265 of 265) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171434 OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/Fist/regtest-gal19 (265 of 265) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sto H2O_t1.inp -75.65968909944219 OK ( 2.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-sto (259 of 265) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 7.49 sec) Si-nlmos.inp 118.5296581662 OK ( 6.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-nlmo (263 of 265) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705910469 OK ( 0.50 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705910469 OK ( 0.60 sec) H2O-dft-ls-PROOT3.inp -17.031737715858100 OK ( 0.60 sec) H2O-dft-ls-PROOT4.inp -17.031737702676043 OK ( 0.51 sec) H2O-dft-ls-PROOT5.inp -17.031737600350326 OK ( 0.55 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154345 OK ( 0.51 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154342 OK ( 0.46 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154345 OK ( 0.52 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154267 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706160783 OK ( 0.48 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705910469 OK ( 0.55 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705910466 OK ( 0.47 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154345 OK ( 0.47 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154345 OK ( 0.53 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154349 OK ( 0.48 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154345 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-dm-ls-scf-4 (261 of 265) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086719677 OK ( 5.76 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944109 OK ( 6.51 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944115 OK ( 5.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-ri-laplace-mp2-cubic (260 of 265) done in 20.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725782870 OK ( 5.76 sec) FHchain-dogleg.inp -99.282984855904004 OK ( 15.89 sec) water-ionic-md-cauchy.inp -33.942337065602523 OK ( 2.69 sec) ice-block-diag-trustr.inp -137.557304501038260 OK ( 8.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-almo-trustr (262 of 265) done in 36.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524358158 OK ( 2.95 sec) H2O-hfx-identity.inp -75.70775582861118 OK ( 3.79 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303459378 OK ( 6.83 sec) H2O-hybrid-b3lyp.inp -76.15358900493680 OK ( 0.66 sec) CH-hfx-ri-mo.inp -37.91967383839813 OK ( 0.71 sec) CH-hfx-ri-rho.inp -38.26006228355980 OK ( 6.04 sec) CH3-ADMM.inp -7.36918928538399 OK ( 3.21 sec) CH3-hfx-converged.inp -7.21317273067706 OK ( 10.49 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949216653 OK ( 11.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/tests/QS/regtest-hfx-ri (264 of 265) done in 50.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-10-26_13-15-32 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=68.6, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=25.56399999999999, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=17.897999999999975, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=10.46, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=6.85, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=3.78, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3391 Total number of tests 3391 GREPME 0 0 3391 0 3391 X Summary: correct: 3391 / 3391; 23min Status: OK -------------------------------------------------------------------------- Regtest took 1361.00 seconds. -------------------------------------------------------------------------- Mon Oct 26 13:38:12 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-10-26 13:38:13+00:00