StartDate: 2020-07-11 12:37:43+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: f048338a4f395105ed73d1f245e5f5cb8ae21469 CommitTime: 2020-07-10 22:50:35 +0200 CommitAuthor: Ole Schütt CommitSubject: QM/MM: Add error message for required COMMENSURATE grids Trying to pull image cp2k-toolchain-openmpi... success :-) Trying to pull image cp2k-openmpi-psmp... image not found. #################### Building Image cp2k-openmpi-psmp #################### Dockerfile: /tools/docker/Dockerfile.test_psmp Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-openmpi-arch-132:gittree-8708245-buildargs-c7d4c98 Sending build context to Docker daemon 70.14kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 7170f0838f77 Step 3/9 : WORKDIR /workspace ---> Using cache ---> ab2fb4eaacba Step 4/9 : COPY ./scripts/install_basics.sh . ---> Using cache ---> 49211d530813 Step 5/9 : RUN ./install_basics.sh ---> Using cache ---> ba97310ca4da Step 6/9 : COPY ./scripts/install_regtest.sh . ---> a0f122561132 Step 7/9 : RUN ./install_regtest.sh local psmp ---> Running in ae0930904d1e './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 ae0930904d1e ---> 6af3e515b2f5 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 14f86f1d7979 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "psmp"] ---> Running in 2787ab4a2f83 Removing intermediate container 2787ab4a2f83 ---> 4db4202ff193 Successfully built 4db4202ff193 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-openmpi-psmp-arch-132:gittree-0916c5d-buildargs-96a42fc Pushing image cp2k-openmpi-psmp... done. #################### Running Image cp2k-openmpi-psmp #################### ========== Fetching Git Commit ========== CommitSHA: f048338a4f395105ed73d1f245e5f5cb8ae21469 CommitTime: 2020-07-10 22:50:35 +0200 CommitAuthor: Ole Schütt CommitSubject: QM/MM: Add error message for required COMMENSURATE grids ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 51 input files and 0 errors. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/psmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version psmp -cp2kdir ../../../ -mpiexec 'mpiexec --bind-to none --allow-run-as-root' *************************** testing started ****************************** started on Sat Jul 11 13:00:43 UTC 2020 configuration: local-psmp regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43 regtesting location last dir: /workspace/cp2k/regtesting/local/psmp/LAST-local-psmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 2 OMP_NUM_THREADS = 2 cp2k_run_prefix = mpiexec --bind-to none --allow-run-as-root -np 2 cp2k_run_postfix = cp2k_prefix = mpiexec --bind-to none --allow-run-as-root -np 2 /workspace/cp2k/regtesting/local/psmp/../../..//exe/local/cp2k.psmp cp2k_postfix = cp2k_version = psmp dir_triplet = local job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: f048338a4f395105ed73d1f245e5f5cb8ae21469 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr: f385868eec7c89f40ac9d6d9783fc34a05d2f68e Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 CommitTime: 2020-07-10 22:50:35 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: QM/MM: Add error message for required COMMENSURATE grids --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115596 115596 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = /opt/cp2k-toolchain/install/gcc-9.3.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-9.3.0/bin/g++ AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__COSMA -D__ELPA -D__LIBPEXSI -D__QUIP -D__PLUMED2 -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__SPFFT -D__SIRIUS # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openmpi-4.0.2/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.7/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.15/include' -I'/opt/cp2k-toolchain/install/cosma-2.1/include' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' -I/opt/cp2k-toolchain/install/sirius-6.5.4/include -std=c99 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openmpi-4.0.2/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.7/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.15/include' -I'/opt/cp2k-toolchain/install/cosma-2.1/include' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' -I/opt/cp2k-toolchain/install/sirius-6.5.4/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openmpi-4.0.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openmpi-4.0.2/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.7/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.7/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.15/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.15/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -L'/opt/cp2k-toolchain/install/cosma-2.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/cosma-2.1/lib' -L'/opt/cp2k-toolchain/install/elpa-2019.05.001/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2019.05.001/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -L'/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -L'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -L'/opt/cp2k-toolchain/install/plumed-2.5.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.5.2/lib' -L'/opt/cp2k-toolchain/install/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib' -L'/opt/cp2k-toolchain/install/sirius-6.5.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-6.5.4/lib' LIBS = -lsirius -lspfft -lsymspg -lvdwxc -lhdf5 -lhdf5_hl -lgsl -lgslcblas -lplumed -ldl -lstdc++ -lz -ldl -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lcosma_pxgemm -lcosma -lgrid2grid -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lopenblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (psmp) =========== mpif90 --version GNU Fortran (GCC) 9.3.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (psmp) =========== /opt/cp2k-toolchain/install/gcc-9.3.0/bin/gcc --version gcc (GCC) 9.3.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (psmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.30 Copyright (C) 2018 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 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 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 3.6.9 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc14 (Development Version) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=psmp (make output is written to /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/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 (0x00007ffff6fef000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.10/lib/libspfft.so.0 (0x00007fcfb7faf000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007fcfb7d64000) libhdf5.so.103 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5.so.103 (0x00007fcfb781b000) libhdf5_hl.so.100 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5_hl.so.100 (0x00007fcfb75f7000) libgsl.so.23 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgsl.so.23 (0x00007fcfb7188000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgslcblas.so.0 (0x00007fcfb6f4e000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumed.so (0x00007fcfb6d47000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fcfb6b43000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libstdc++.so.6 (0x00007fcfb6764000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007fcfb6547000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fcfb6328000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007fcfb6113000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007fcfb5cf0000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007fcfb5ae9000) libmpi.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.2/lib/libmpi.so.40 (0x00007fcfb57d4000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.7/lib/libopenblas.so.0 (0x00007fcfb4a56000) libmpi_usempif08.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.2/lib/libmpi_usempif08.so.40 (0x00007fcfb4823000) libmpi_usempi_ignore_tkr.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.2/lib/libmpi_usempi_ignore_tkr.so.40 (0x00007fcfb4618000) libmpi_mpifh.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.2/lib/libmpi_mpifh.so.40 (0x00007fcfb43b0000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libgfortran.so.5 (0x00007fcfb3f1f000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fcfb3b81000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libgomp.so.1 (0x00007fcfb394b000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libgcc_s.so.1 (0x00007fcfb3733000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libquadmath.so.0 (0x00007fcfb34ec000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fcfb30fb000) /lib64/ld-linux-x86-64.so.2 (0x00007fcfb81e1000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumedKernel.so (0x00007fcfb2728000) libopen-rte.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.2/lib/libopen-rte.so.40 (0x00007fcfb2472000) libopen-pal.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.2/lib/libopen-pal.so.40 (0x00007fcfb2174000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007fcfb1f6c000) libutil.so.1 => /lib/x86_64-linux-gnu/libutil.so.1 (0x00007fcfb1d69000) -------------------------------------------------------------------------- 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-2020-07-11_13-00-43/test/UNIT/parallel_rng_types_unittest (1 of 263) Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/test/UNIT/libcp2k_unittest (2 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/UNIT/parallel_rng_types_unittest (1 of 263) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/test/UNIT/grid_collocate_unittest (3 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-corr_dipm (4 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/UNIT/grid_collocate_unittest (3 of 263) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-admm-gapw (5 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-rs-dhft (6 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/UNIT/libcp2k_unittest (2 of 263) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sos-mp2-lr (7 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-rpa-lr (8 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mp2-lr (9 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-xastdp (10 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-negf (11 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144220 OK ( 5.62 sec) H2O-srLDAlrMP2.inp -14.953293495364319 OK ( 4.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-rs-dhft (6 of 263) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-negf-fft (12 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 2.78 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 10.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-corr_dipm (4 of 263) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ri-rpa-axk (13 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330660476 OK ( 7.83 sec) H2O-sos-mp2-lr.inp -16.861066997406535 OK ( 7.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sos-mp2-lr (7 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ri-rpa-rse (14 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-negf li_chain.inp - OK ( 24.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-negf (11 of 263) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-hirshfeld-2 (15 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757774931 OK ( 8.45 sec) Cubic_RPA_RSE_H2.inp -1.174785704119252 OK ( 2.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ri-rpa-rse (14 of 263) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-hirshfeld (16 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373261977 OK ( 4.99 sec) H2O-mp2-gpw-lr.inp -16.964068900722360 OK ( 3.59 sec) H2O-ri-mp2-lr.inp -16.861821881784397 OK ( 4.98 sec) H2O-ri-mp2-lr-mme.inp -16.856287095031782 OK ( 12.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mp2-lr (9 of 263) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SIRIUS/regtest-1 (17 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621168 OK ( 5.08 sec) H2O-ri-rpa-lr-mme.inp -16.851159582017374 OK ( 4.18 sec) H2O-rpa-axk-lr.inp -16.840956522835803 OK ( 11.08 sec) H2O-rpa-cubic-lr.inp -16.867724875642185 OK ( 5.43 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482752849 OK ( 2.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-rpa-lr (8 of 263) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-embed (18 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615062 OK ( 1.48 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 0.83 sec) HeH-cdft-state-2.inp 1.849710970029 OK ( 1.52 sec) HeH-mixed-cdft-1.inp 204.357138289214 OK ( 0.54 sec) HeH-mixed-cdft-2.inp 154.149819064036 OK ( 0.53 sec) HeH-mixed-cdft-3.inp -2.80477609770115 OK ( 0.61 sec) HeH-mixed-cdft-8.inp 204.357138289214 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-hirshfeld-2 (15 of 263) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-pod (19 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615062 OK ( 1.40 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.48 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.52 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.37 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.35 sec) HeH-cdft-3.inp 1.197176200352 OK ( 0.59 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-hirshfeld (16 of 263) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-debug-1 (20 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 31.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-negf-fft (12 of 263) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-debug-2 (21 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411413676 OK ( 14.79 sec) RPA_AXK_H2O_svd.inp -17.230359328502058 OK ( 14.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ri-rpa-axk (13 of 263) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-debug-3 (22 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918433 OK ( 6.59 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918434 OK ( 6.51 sec) CH3-BP-CAUCHY.inp -7.34857884918433 OK ( 7.00 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959360 OK ( 4.18 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586201 OK ( 7.19 sec) H2O-ADMMP-OPTX.inp -16.84585714177487 OK ( 2.92 sec) O2-triplet-ADMMS.inp -31.32005439257117 OK ( 21.36 sec) MD-1.inp -8.05212222472263 OK ( 14.44 sec) H2-geo-ALL.inp -1.15560300364652 OK ( 11.60 sec) MD-2-ALL.inp -8.05318571796030 OK ( 14.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-admm-gapw (5 of 263) done in 102.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 26.27 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 28.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-debug-3 (22 of 263) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-diag (23 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/xTB/regtest-1 (24 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 4.51 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.25 sec) H2O-B3LYP-full.inp 519.822873 OK ( 7.41 sec) H2O-B3LYP-full-restart.inp - OK ( 1.17 sec) CO-PBE0.inp 519.471902 OK ( 4.39 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 9.99 sec) Ne-pbc-truncated.inp 890.773794 OK ( 3.23 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 4.21 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 2.78 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 3.14 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 3.37 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 18.24 sec) CH3-PBE-uks.inp 265.243341 OK ( 20.40 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 4.07 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 4.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-xastdp (10 of 263) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/xTB/regtest-2 (25 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 7.64 sec) h2o_polar.inp 0.164538039002E+02 OK ( 10.95 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 6.78 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 8.46 sec) h2o_gga.inp 0.163373158129E+02 OK ( 21.38 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 23.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-debug-1 (20 of 263) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/xTB/regtest-3 (26 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212948 OK ( 8.61 sec) hellium-pbe-4A.inp -4.96152027219927 OK ( 18.22 sec) hellium-pbe-5A.inp -4.96149931108268 OK ( 15.06 sec) ethylene-pbe-4A.inp -26.56120428945597 OK ( 11.47 sec) furane-pbe-4A.inp -80.83277823390864 OK ( 28.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-pod (19 of 263) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/xTB/regtest-4 (27 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501127 OK ( 1.28 sec) H2O-32-xtb-ls-2.inp -46.150675466617493 OK ( 0.43 sec) H2O-32-xtb-ls-3.inp -92.315985244652182 OK ( 0.50 sec) H2O-32-xtb-ls-4.inp -92.315984055047480 OK ( 0.67 sec) H2O-32-xtb-ls-5.inp -92.315984900840050 OK ( 0.59 sec) H2O-32-xtb-ls-6.inp -92.315984055047480 OK ( 0.63 sec) H2O-32-xtb-ls-7.inp -92.315984880279331 OK ( 0.62 sec) H2O-32-xtb-ls-8.inp -92.315984903564384 OK ( 0.53 sec) H2O-xtb-tc2-1.inp -92.315984177511012 OK ( 0.56 sec) H2O-xtb-tc2-2.inp -92.315984177511339 OK ( 0.61 sec) H2O-32-xtb-trs4.inp -46.150675498649143 OK ( 0.41 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649143 OK ( 0.41 sec) h2o_vib.inp 1465.664690 OK ( 1.91 sec) tmol.inp -41.908538858132438 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/xTB/regtest-4 (27 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/xTB/regtest-5 (28 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331323182E+02 OK ( 23.89 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 26.89 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 13.51 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 30.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-debug-2 (21 of 263) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-almo-strong (29 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SIRIUS/regtest-1 Au.inp -147.225566687847930 OK ( 11.99 sec) Fe.inp -253.637351923883358 OK ( 14.47 sec) Fe_dos.inp -253.637351923883358 OK ( 14.32 sec) He-full-potential.inp -2.834735459930106 OK ( 49.67 sec) SrVO.inp -156.376729561700245 OK ( 15.71 sec) LiF.inp -36.658529520587777 OK ( 4.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SIRIUS/regtest-1 (17 of 263) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-elpa-2 (30 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 1.53 sec) H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 2.49 sec) H2O-field.inp - OK ( 10.41 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 0.66 sec) HF-field.inp -5.62817044142138 OK ( 1.23 sec) HF-field-gopt.inp -5.66007154338242 OK ( 0.87 sec) HF-field-debug.inp - OK ( 6.18 sec) HF-dfilter-debug.inp - OK ( 3.83 sec) HF-dfield-gopt.inp -5.66113975866155 OK ( 1.40 sec) HF-dfield.inp -5.66099020966660 OK ( 0.52 sec) HF-dfield-debug.inp - OK ( 3.42 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.18 sec) HF-loc-field-gopt.inp -5.66976248265089 OK ( 1.30 sec) HF-loc-field-debug.inp - OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/xTB/regtest-2 (25 of 263) done in 43.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484160 OK ( 0.34 sec) H2O-elpa-redistribute-forced.inp -16.973327966484163 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-elpa-2 (30 of 263) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-5 (31 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Pimd/regtest-1 (32 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.28 sec) h2o_rtp.inp -5.76549019124211 OK ( 3.88 sec) h2o_emd.inp -5.76683221354592 OK ( 2.86 sec) si8_wan.inp -14.36403406802525 OK ( 1.35 sec) si_kp.inp -14.75266668155254 OK ( 2.77 sec) tmol.inp -41.90853885813241 OK ( 0.81 sec) ch2o.inp -7.84456570305607 OK ( 0.26 sec) ch2o_print.inp -7.84456570305607 OK ( 0.35 sec) ch2o_cube.inp -7.84456570305607 OK ( 0.90 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.32 sec) ch2o_loc.inp -13.55045387785783 OK ( 1.29 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.67 sec) si_print.inp -14.75266668154361 OK ( 2.93 sec) si_band.inp -14.75266668154361 OK ( 2.05 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.31 sec) graphite-stm.inp -7.91352193418847 OK ( 10.40 sec) si_dos.inp -14.75266668154361 OK ( 2.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/xTB/regtest-3 (26 of 263) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Pimd/regtest-2 (33 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102486 OK ( 0.64 sec) He2H-cdft-state-1a.inp 1.594524947121 OK ( 1.37 sec) He2H-cdft-state-1b.inp 0.515235783267 OK ( 2.54 sec) He2H-cdft-state-2a.inp 1.994632273680 OK ( 2.35 sec) He2H-cdft-state-2b.inp 1.852668458855 OK ( 1.19 sec) He2H-mixed-cdft-1.inp -6.84813719555693 OK ( 1.10 sec) He2H-mixed-cdft-2.inp -7.90368523789612 OK ( 1.13 sec) He2H-mixed-cdft-3.inp -5.78009324692774 OK ( 0.80 sec) He2H-mixed-cdft-4.inp -6.73674733751643 OK ( 4.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-5 (31 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mp2-grad (34 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/xTB/regtest-1 ch2o.inp -7.84456570296342 OK ( 1.58 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.36 sec) ch2o_lsd.inp -7.19650182424155 OK ( 2.78 sec) ch2o_smear.inp -7.19650182424155 OK ( 2.27 sec) tmol.inp -41.90853885813241 OK ( 0.60 sec) h2.inp -1.03458111733093 OK ( 0.49 sec) h2_kab.inp -0.99816595710837 OK ( 0.45 sec) h2o-md.inp -185.14802701162785 OK ( 7.89 sec) h2o_str.inp -5.76547341028038 OK ( 2.60 sec) h2o-atprop.inp -185.16704903779498 OK ( 8.54 sec) h2o-atprop0.inp -187.45499307089008 OK ( 1.47 sec) si_geo.inp -14.55678348978412 OK ( 1.95 sec) si_kp.inp -14.75431646565682 OK ( 24.72 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/xTB/regtest-1 (24 of 263) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-kp-2 (35 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716697 OK ( 6.80 sec) bn.inp -50.599959228811841 OK ( 7.27 sec) BNH2-sheet.inp -13.641848377424139 OK ( 13.88 sec) FH-chain.strong.inp -98.638850796748216 OK ( 1.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-almo-strong (29 of 263) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-pao-2 (36 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846773 OK ( 1.79 sec) He2-cdft-diag-1.inp -4.526329437291766 OK ( 2.17 sec) He2-cdft-diag-2.inp -4.526329530761114 OK ( 2.11 sec) He2-mixed-cdft-diag-1.inp 444.493157682010 OK ( 1.49 sec) He2-mixed-cdft-diag-2.inp 0.120864933551 OK ( 1.75 sec) He2-mixed-cdft-diag-3.inp 444.493471275987 OK ( 1.86 sec) He2-mixed-cdft-diag-5.inp 444.493471275987 OK ( 1.89 sec) He2-mixed-cdft-diag-6.inp 34.273313989934 OK ( 1.70 sec) He2-mixed-cdft-diag-7.inp 535.869873289156 OK ( 1.75 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112741803 OK ( 1.85 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417892041 OK ( 1.89 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790079463 OK ( 1.70 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224521549 OK ( 10.27 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335493595 OK ( 8.58 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075429285 OK ( 11.79 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550176571 OK ( 9.96 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401430 OK ( 5.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-diag (23 of 263) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-tddfpt-2 (37 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 28.71 sec) ice.inp -46.31849039724636 OK ( 7.49 sec) ice2.inp -46.30633640910414 OK ( 16.12 sec) Ru_geo.inp -7.01246011343283 OK ( 15.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/xTB/regtest-5 (28 of 263) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-tddfpt-3 (38 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360950279 OK ( 20.46 sec) H2O_H2_pbe_mp2.inp -18.317851232513817 OK ( 19.09 sec) H2O_H2_pbe_rpa_restart.inp -18.361085678185173 OK ( 6.65 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805932552 OK ( 39.40 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711872 OK ( 6.39 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558139 OK ( 6.18 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244820 OK ( 11.99 sec) H2O_H2_pbe_grid.inp -18.324624974105181 OK ( 15.44 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387245 OK ( 5.36 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378164 OK ( 5.23 sec) H_H_given_embed.inp -0.490806789474780 OK ( 1.82 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164428 OK ( 29.84 sec) H2O_H2_pbe_FAB.inp -18.382658542702757 OK ( 25.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-embed (18 of 263) done in 202.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-p-efield (39 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106032875 OK ( 9.33 sec) H2O_grad_gpw.inp -16.990049463278005 OK ( 8.23 sec) H2_H2_no_freeHFX.inp -2.307711033963829 OK ( 4.33 sec) O2_dyn.inp -31.519148246528474 OK ( 5.98 sec) O2_dyn_mme.inp 0.50585576 OK ( 11.24 sec) CH_dyn_screen.inp -5.700371246971093 OK ( 8.25 sec) MOM_MP2_geoopt.inp -13.969020177977860 OK ( 8.37 sec) H2O_MD_mme.inp -17.056807611793914 OK ( 12.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mp2-grad (34 of 263) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mp2-stress (40 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 7.68 sec) ch2o_t2.inp 0.241502E+00 OK ( 11.29 sec) ch2o_t3.inp 0.183087E+00 OK ( 5.63 sec) ch2o_t4.inp 0.241502E+00 OK ( 3.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-tddfpt-3 (38 of 263) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ri-rpa (41 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 11.89 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 11.16 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 19.41 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 13.58 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 16.20 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 12.93 sec) no_pbe_uks_d_tddfpt.inp 0.27363 OK ( 9.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-tddfpt-2 (37 of 263) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-kg (42 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25550163E-01 OK ( 3.61 sec) H2O_stress_numdiag_mme.inp 7.69447587E-02 OK ( 7.50 sec) H2_stress_num.inp -3.92969741E+00 OK ( 11.40 sec) H2_stress_num_mme.inp -1.10026731E+00 OK ( 8.67 sec) CH3_stress_an.inp 1.66383002E+01 OK ( 9.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mp2-stress (40 of 263) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ec (43 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375795 OK ( 5.20 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243632 OK ( 4.57 sec) RI_RPA_CH3.inp -7.415612316027776 OK ( 7.00 sec) RI_RPA_H2O_SYRK.inp -17.145691221375788 OK ( 5.21 sec) RI_RPA_minimax_H_atom.inp -0.510122901484644 OK ( 2.23 sec) RI_RPA_H2O_minimax.inp -17.145691263471001 OK ( 5.84 sec) RI_RPA_H2O_PBE0.inp -17.122863632433312 OK ( 6.31 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055344 OK ( 9.02 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463743561 OK ( 3.38 sec) RI_RPA_H2O_svd.inp -17.145632690184595 OK ( 5.46 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845362 OK ( 4.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ri-rpa (41 of 263) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-4 (44 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 39.72 sec) Ar_2.inp -1055.79170847233968 OK ( 2.56 sec) Ar_3.inp -1055.30526447111197 OK ( 2.75 sec) Al_1_4.inp -8.27931596226245 OK ( 19.61 sec) H_sym.inp - OK ( 1.64 sec) cc1.inp -45.64761389790402 OK ( 14.13 sec) cc2.inp -46.03625569798449 OK ( 15.63 sec) C_bs.inp -11.26359819446578 OK ( 3.79 sec) C_band1.inp -45.08915810850323 OK ( 5.88 sec) C_band2.inp -45.08915810850323 OK ( 5.55 sec) C_band3.inp -45.08903830920771 OK ( 7.25 sec) ccn1.inp 12.8455 OK ( 4.30 sec) ccn2.inp 12.8456 OK ( 7.93 sec) ccn3.inp 3.7586 OK ( 2.59 sec) ccn4.inp 3.7586 OK ( 4.63 sec) cc2_lri.inp -55.63725191394107 OK ( 9.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-kp-2 (35 of 263) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-8 (45 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-kg H2_MD.inp -3.154884768506814 OK ( 7.81 sec) H2_MD-2.inp -3.154887401000481 OK ( 6.19 sec) H2_MD-3.inp -2.128219668106000 OK ( 4.15 sec) H2-libxc.inp -3.045353063882920 OK ( 0.49 sec) H2-libxc-ot.inp -3.045353063674080 OK ( 1.65 sec) H2-libxc-diag.inp -3.045353063886823 OK ( 0.89 sec) geo-phase-1.inp -2.229629926321272 OK ( 9.52 sec) geo-phase-2.inp - OK ( 0.09 sec) H2_KG-1.inp -3.085715087444322 OK ( 0.53 sec) H2_KG-2.inp -3.226998421643643 OK ( 2.04 sec) H2_H2O-xcLC.inp -18.143825548681033 OK ( 0.94 sec) H2_H2O-xcLLP.inp -18.143534965542109 OK ( 0.95 sec) H2_H2O-xcPW86.inp -18.143043341041878 OK ( 0.93 sec) H2_H2O-xcPW91.inp -18.142668217740248 OK ( 0.91 sec) H2_H2O-xcT92.inp -18.143724635395152 OK ( 0.95 sec) H2_H2O_ks.inp -18.130229623675426 OK ( 1.82 sec) H2_H2O_lsks.inp -18.130225855669231 OK ( 1.64 sec) H2-none.inp -3.359680379546440 OK ( 1.32 sec) H2_H2O-vdW.inp -18.149003391709414 OK ( 0.91 sec) H2_H2O-lri.inp 0.00011458 OK ( 4.35 sec) H2_H2O-kglri.inp -18.315743007053875 OK ( 4.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-kg (42 of 263) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-2-3 (46 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860608 OK ( 1.91 sec) H2O-field-gopt-lsd.inp -16.84348812829900 OK ( 3.31 sec) H2O-field.inp -15.90320150373300 OK ( 0.48 sec) H2O-field-lsd.inp -15.92914916395197 OK ( 0.82 sec) HF-field.inp -24.70767796237117 OK ( 3.92 sec) HF-field-gopt.inp -24.70292863028874 OK ( 11.22 sec) HF-field-debug.inp - OK ( 20.97 sec) HF-dfilter-debug.inp - OK ( 10.63 sec) HF-dfield-gopt.inp -24.70417205608752 OK ( 8.58 sec) HF-dfield.inp -24.70404339826423 OK ( 4.15 sec) HF-dfield-debug.inp - OK ( 17.51 sec) HF-loc-field.inp -24.70412191165747 OK ( 3.91 sec) HF-loc-field-gopt.inp -24.72100063320909 OK ( 11.98 sec) HF-loc-field-debug.inp - OK ( 9.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-p-efield (39 of 263) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sccs-3 (47 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328096 OK ( 0.92 sec) H2O_pao_exp.inp -17.202700832967224 OK ( 8.24 sec) H2O_pao_fock.inp -17.202700809207613 OK ( 20.75 sec) H2O_pao_rotinv.inp -17.202692126950808 OK ( 49.80 sec) H2O_pao_eq_prim.inp -17.202700829853733 OK ( 0.58 sec) H2O_pao_gth.inp -17.202684748188794 OK ( 21.35 sec) H2O_pao_exp_cluster.inp -17.202700830166105 OK ( 0.68 sec) H2O_pao_exp_cluster_sp.inp -17.202700809719005 OK ( 0.57 sec) H2O_pao_exp_sp.inp -17.202701687838832 OK ( 0.57 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 17.77 sec) H2O_pao_exp_hybrid.inp -17.202700830086044 OK ( 3.82 sec) H2O_pao_fock_hybrid.inp -17.202700806800379 OK ( 6.12 sec) H2O_pao_rotinv_hybrid.inp -17.202694072100538 OK ( 17.26 sec) H2O_pao_gth_hybrid.inp -17.202681595946526 OK ( 2.06 sec) H2O_ref2.inp -17.202822380855658 OK ( 0.99 sec) H2O_pao_rotinv_restart.inp -17.202811347244303 OK ( 0.98 sec) H2O_pao_check_grad.inp - OK ( 10.12 sec) H2O_pao_mixing.inp -17.204697953018240 OK ( 9.95 sec) H2O_pao_minimal.inp -17.140031230470615 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-pao-2 (36 of 263) done in 185.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-5 (48 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380049029 OK ( 6.30 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110388 OK ( 7.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sccs-3 (47 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hfx (49 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153569 OK ( 1.07 sec) H2_H2O_ec.inp -18.464108628179293 OK ( 2.07 sec) H2_H2O_ecprim.inp -18.407102543305843 OK ( 1.97 sec) 2H2O_ecmao.inp -34.083890171069811 OK ( 6.68 sec) 2H2O_ecmao2.inp -34.502458683532232 OK ( 62.21 sec) H2O_ec.inp -17.262953794247281 OK ( 1.48 sec) HF_ec_dipole.inp -24.891706036835377 OK ( 3.42 sec) HF_ec_field.inp -24.890870603139483 OK ( 3.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ec (43 of 263) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hfx-2 (50 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379990 OK ( 1.11 sec) H2O-sl.inp -16.68704759379984 OK ( 1.79 sec) H2O-lsd-c.inp -16.68704759379991 OK ( 1.16 sec) H2O-lsd-sl.inp -16.68704759379984 OK ( 1.92 sec) H2O-lsd-c_ic.inp -16.68704759379991 OK ( 1.33 sec) H2O-lsd-sl_ic.inp -16.68704759379984 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hfx-2 (50 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-7-1 (51 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 33.77 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 36.28 sec) w512_pint_nose.inp 9.5780711530208222 OK ( 2.28 sec) w512_pint_gle.inp -3.5646497002022373 OK ( 3.07 sec) w512_pint_pile.inp 3.1079980573534507 OK ( 3.90 sec) w512_pint_piglet.inp 218.99114652708735 OK ( 29.86 sec) w512_pint_qtb_fp0.inp 3.1097152626523648 OK ( 4.13 sec) w512_pint_qtb_fp1.inp 3.1102704018038265 OK ( 4.07 sec) w512_pint_qtb_fp1-1.restart 8.5170440538052112 OK ( 5.13 sec) centroid_velocity_init.inp 0.32999751991202320 OK ( 0.37 sec) he32_density.inp -2.1415575929544179E-005 OK ( 3.28 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 22.70 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 10.15 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 25.09 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 24.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Pimd/regtest-2 (33 of 263) done in 234.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mom-2 (52 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.14 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.18 sec) h2o_pint_qs_nve.inp -17.137404051037052 OK ( 4.94 sec) h2o_pint_qs_nose.inp -17.129537082566628 OK ( 4.93 sec) h2o_pint_qs_nose_restart.inp -17.129536882732697 OK ( 4.79 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.10 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.11 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.12 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.11 sec) he32_only.inp -2.1415575929544179E-005 OK ( 46.61 sec) he32_only_restart.inp -1.4377236656991926E-005 OK ( 39.56 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 38.38 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 45.84 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 41.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Pimd/regtest-1 (32 of 263) done in 266.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gw (53 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.37 sec) si8_broy_stm.inp -30.92831595126391 OK ( 2.50 sec) si8_broy_wc.inp 1902.3469163153 OK ( 1.98 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 4.08 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 3.80 sec) si8_broy_dav_t300.inp -30.97124289407198 OK ( 2.48 sec) si8_broy_dav_t300_r.inp -31.06536104797045 OK ( 3.42 sec) si8_broy_dav_t5000_r.inp -31.15851464440358 OK ( 2.29 sec) si8_broy_dav_t300_lsd.inp -30.97300207097185 OK ( 4.17 sec) si8_broy_std_md.inp -31.06548770703482 OK ( 5.33 sec) si8_broy_dav_md.inp -31.07283550686621 OK ( 4.97 sec) si8_broy_davsparse_md.inp -31.06607603274034 OK ( 4.55 sec) si8_broy_ch.inp -30.95911274385518 OK ( 4.36 sec) mao_1.inp -34.30168601758758 OK ( 7.34 sec) mao_2.inp -34.30168601758727 OK ( 7.10 sec) mao_3.inp -34.30168601758727 OK ( 7.29 sec) mao_4.inp -16.76483187199737 OK ( 8.52 sec) mao_5.inp -17.15424637321077 OK ( 2.22 sec) local_energy.inp -34.30165995965517 OK ( 2.99 sec) local_stress.inp -31.06560242697210 OK ( 7.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-8 (45 of 263) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-rel (54 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650721 OK ( 1.79 sec) si8_kerker.inp -31.15224294859121 OK ( 2.32 sec) si8_pulay.inp -31.16058546019396 OK ( 2.26 sec) si8_broy.inp -31.14863007620941 OK ( 1.90 sec) si8_pulay_md.inp -31.16148751713630 OK ( 7.23 sec) si8_pulay_skip.inp -31.16145405092695 OK ( 4.13 sec) si8_pulay_reduce.inp -31.16058546019536 OK ( 1.89 sec) si8_pulay_restore.inp -31.16058546019424 OK ( 2.01 sec) si8_pulay_inverse.inp -31.16058546019453 OK ( 2.22 sec) si8_pulay_inv_dbcsr.inp -31.16058546018984 OK ( 2.08 sec) si8_pulay_off.inp -33.01431207828378 OK ( 2.15 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986726 OK ( 2.03 sec) si8_pulay_mocubes.inp -31.16058546019454 OK ( 1.94 sec) si7c_kerker_test4.inp -32.89092890929147 OK ( 2.56 sec) si7c_kerker_test4_nopmix.inp -32.96309487122831 OK ( 2.51 sec) si7c_pulay_gapw.inp -32.83710556026533 OK ( 3.72 sec) si7c_broy_gapw.inp -32.76991775845824 OK ( 3.59 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208427 OK ( 4.45 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739008 OK ( 1.06 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873964 OK ( 4.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-5 (48 of 263) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-admm-qps (55 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886800 OK ( 0.75 sec) H2O-6.inp -17.14603641519600 OK ( 0.36 sec) H2-geo-1.inp -0.58531808517064 OK ( 0.59 sec) H2-geo-2.inp -1.12365243716355 OK ( 1.73 sec) H2-geo-3.inp -1.12364549811054 OK ( 1.48 sec) H2-geo-4.inp -1.09108573600821 OK ( 4.20 sec) H2-geo-5.inp -1.15154865140323 OK ( 8.32 sec) Cu.inp -64.51883502594856 OK ( 0.75 sec) H2O-debug-1.inp -8.12084591824420 OK ( 1.79 sec) H2O-debug-2.inp -16.00183627257293 OK ( 0.94 sec) H2O-debug-3.inp -15.74262975093194 OK ( 0.73 sec) H2O-debug-4.inp -15.74262975093194 OK ( 0.75 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 3.56 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 7.66 sec) H2O-debug-7.inp -34.01122049555138 OK ( 6.68 sec) C2H4-meta.inp -14.34735860769572 OK ( 0.81 sec) test-pdb.inp -115.77996962544582 OK ( 1.95 sec) H2O+SC.inp - OK ( 1.28 sec) spin_restraint.inp -4.63868802467637 OK ( 2.33 sec) H2O-meta_g.inp -17.16168353866057 OK ( 3.01 sec) H2O-meta_hydro.inp -77.65379785769295 OK ( 2.52 sec) H2O-7.inp -17.14737299451046 OK ( 1.16 sec) H2O_wavelet_free.inp -16.59417144640913 OK ( 0.84 sec) H2O_wavelet_free2.inp -16.58217277110847 OK ( 0.95 sec) H2O_wavelet_XZ.inp -16.58705134722981 OK ( 0.73 sec) NO2-EFG-1.inp 0.2895206349767268E+00 OK ( 0.62 sec) H2O-8.inp -16.99998002341539 OK ( 0.71 sec) H2O-9.inp -17.16151288983837 OK ( 3.31 sec) H.inp -0.40345508311901 OK ( 0.71 sec) basis_none_1.inp -17.10569678759907 OK ( 9.70 sec) basis_none_2.inp -17.11076726695879 OK ( 7.53 sec) cell-1.inp -21.0495583581 OK ( 0.69 sec) cell-2.inp -21.0496558677 OK ( 0.71 sec) He3_multi_ddapc.inp -7.33496694475991 OK ( 1.30 sec) N.inp -9.66927782045850 OK ( 0.59 sec) N_notfixedMM.inp -9.66080047890002 OK ( 0.56 sec) h2o-otdiag.inp -17.09951347030461 OK ( 2.55 sec) h2o-diag.inp -16.10105776251689 OK ( 0.39 sec) h2o-diag-sub.inp -17.10796281427774 OK ( 0.69 sec) h2o-otdiag-lsd.inp -12.43939517338345 OK ( 3.15 sec) H2O-extpot.inp -17.140002715569466 OK ( 3.77 sec) H-extpot.inp 0.367583149161542 OK ( 1.30 sec) H2O-analytic_vee.inp -17.165089831920170 OK ( 4.78 sec) H2O-read_cube.inp -17.165069594407221 OK ( 2.25 sec) 2H2O_meta_welltemp.inp -34.16302155139643 OK ( 2.08 sec) ND3_meta_welltemp.inp -11.80921591725155 OK ( 1.19 sec) H2O-gapw.inp -17.13880431623734 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-4 (44 of 263) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sccs-1 (56 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 3.29 sec) hcn_ts_r.inp 0.0841824086 OK ( 3.14 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.02 sec) hcn_ts_fix_e.inp -0.0641024918 OK ( 6.91 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 6.91 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 6.47 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 7.04 sec) hcn_md.inp -16.50121471895423 OK ( 4.77 sec) hcn_meta_coord.inp -16.65113632013812 OK ( 5.28 sec) hcn_meta_chaincoord.inp -16.64019903493690 OK ( 5.30 sec) hcn_meta_chaincoord_kind.inp -16.64019903493676 OK ( 5.27 sec) H2O_meta_pop.inp -17.15519749454074 OK ( 5.11 sec) H2O_meta_langevin.inp -17.16840570169761 OK ( 6.09 sec) Au13ico_mtd.inp -433.32355790139627 OK ( 7.30 sec) Au12_rmsd_AB_mtd.inp -397.79481882170205 OK ( 5.47 sec) Au12_rmsd_A_mtd.inp -397.77606915973070 OK ( 5.38 sec) H2O-tpss_lsd.inp -34.34058398103669 OK ( 3.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-2-3 (46 of 263) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-kp-1 (57 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408545 OK ( 7.59 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606964 OK ( 9.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sccs-1 (56 of 263) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-kp-3 (58 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564022 OK ( 3.37 sec) evGW_H2O_PBE.inp -17.052437673867050 OK ( 3.40 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855194169 OK ( 7.88 sec) evGW_OH_PBE.inp -16.414920515674968 OK ( 4.65 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185026571 OK ( 2.76 sec) G0W0_H2O_PBE_periodic.inp -17.144843116450193 OK ( 10.07 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 2.28 sec) evGW_OH_PBE_svd.inp -16.452864482257247 OK ( 4.32 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671215695 OK ( 2.58 sec) scGW0_H2O_PBE.inp -17.118441200805194 OK ( 2.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gw (53 of 263) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-slab (59 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-kp-3 cc1.inp -45.38964266770512 OK ( 19.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-kp-3 (58 of 263) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/ATOM/regtest-pseudo (60 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499793 OK ( 11.24 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505698 OK ( 12.22 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146385 OK ( 15.59 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349951 OK ( 21.02 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153635 OK ( 18.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mom-2 (52 of 263) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/DFTB/regtest-scc (61 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.05 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 0.96 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.17 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 1.73 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 1.69 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 1.27 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 1.30 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 1.25 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.12 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.26 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.27 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.50 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.16 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.59 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.52 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.54 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.31 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.33 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 1.46 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 1.31 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 1.54 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 1.52 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 1.78 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.13 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.20 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.16 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.29 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.19 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.34 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 1.54 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 1.41 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 1.56 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 1.43 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 1.38 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 1.57 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 2.92 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 2.98 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 3.46 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 3.32 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 2.14 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 5.39 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 2.34 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 2.19 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.82 sec) UO2-4x4x4-core-shell-debug.inp 0.0000022570 OK ( 1.21 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 0.69 sec) UO2-4x4x4-autofit.inp -948.240950200015050 OK ( 0.90 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.16 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.32 sec) UO2-2x2x2-coord-0.inp -77.461096471996328 OK ( 0.17 sec) UO2-2x2x2-coord-1.inp -77.461096471996342 OK ( 0.19 sec) UO2-2x2x2-coord-2.inp -77.461096471996342 OK ( 0.19 sec) UO2-2x2x2-coord-3.inp -77.461096471996257 OK ( 0.20 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422832 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-7-1 (51 of 263) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/DFTB/regtest-scc-2 (62 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089177 OK ( 1.62 sec) H2O-hfx-2.inp -75.88215405089178 OK ( 1.70 sec) H2O-hfx-3.inp -75.90339016479460 OK ( 1.53 sec) CH-hfx-md.inp -0.382647034596E+02 OK ( 5.06 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 5.28 sec) H2O_pw.inp -3.7204188635 OK ( 2.69 sec) H2O_pw_a.inp -3.7270114713 OK ( 2.73 sec) H2O_pw_b.inp -1.9046706475 OK ( 2.13 sec) 4H2O-disk.inp -301.75610704463702 OK ( 3.70 sec) 4H2O-mix-disk-ram.inp -301.75610704463674 OK ( 3.66 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704463605 OK ( 7.43 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 13.37 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 8.69 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 9.76 sec) H2O-hfx-atprop.inp -16.95511512921417 OK ( 2.01 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.51 sec) H2O-hfx-ls-rtp.inp -16.83980778496807 OK ( 5.11 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496808 OK ( 5.13 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 8.77 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 10.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hfx (49 of 263) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-3 (63 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-rel h2o-1.inp -75.93975427735194 OK ( 3.77 sec) h2o-2.inp -75.93978939364382 OK ( 3.62 sec) h2o-3.inp -75.94409355485685 OK ( 12.64 sec) h2o-4.inp -75.95928404005990 OK ( 14.13 sec) h2o-5.inp -75.51398967221857 OK ( 12.84 sec) Hg_rel.inp -19596.66535612405278 OK ( 24.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-rel (54 of 263) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ot (64 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083895259 OK ( 6.81 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083460369 OK ( 22.19 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.48 sec) H2O-ADMMS.inp -16.85334183947307 OK ( 3.19 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905323 OK ( 22.03 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257174 OK ( 31.04 sec) O2-triplett-ADMMS.inp -31.21968910676121 OK ( 5.55 sec) H2O-ADMMS-OPTX.inp -16.85655784132827 OK ( 2.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-admm-qps (55 of 263) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-1 (65 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-kp-1 c_1.inp -45.10384660417721 OK ( 5.61 sec) c_2.inp -45.68042106170512 OK ( 12.23 sec) c_3.inp -45.66762356227672 OK ( 7.04 sec) c_4.inp -45.66762356227675 OK ( 6.76 sec) c_5.inp -46.02680478900014 OK ( 3.81 sec) c_6.inp -45.65758013574261 OK ( 3.84 sec) c_gapw.inp -302.06260709151672 OK ( 6.92 sec) c_gapwxc.inp -45.66746891705025 OK ( 6.70 sec) cn_1.inp -49.27303752713959 OK ( 8.74 sec) c_dos.inp -45.65699752126630 OK ( 25.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-kp-1 (57 of 263) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ps-implicit-2-1 (66 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.90 sec) base2.inp -4.08611630192435 OK ( 5.44 sec) base3.inp -4.08519715577319 OK ( 10.03 sec) str1.inp -4.08612900850098 OK ( 4.44 sec) str2.inp -32.67544573650539 OK ( 24.88 sec) str3.inp -4.08521550626912 OK ( 26.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/DFTB/regtest-scc-2 (62 of 263) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-rtp-3 (67 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 21.73 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 20.63 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 20.00 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 24.44 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 18.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-slab (59 of 263) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dft-vdw-corr-3 (68 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-3 H+.inp 0.01842623370785 OK ( 0.42 sec) H+.TI.inp 0.01842623370778 OK ( 0.44 sec) He2H-.inp -0.64219584509855 OK ( 0.37 sec) H+-bloechl.inp 0.01842328533394 OK ( 0.27 sec) He2H-bloechl-md.inp -0.53855807719457 OK ( 0.54 sec) He2H-bloechl.inp -0.33998448719876 OK ( 0.33 sec) H2O-bloechl.inp -17.15579833528828 OK ( 1.80 sec) H2O-bloechl-Spl.inp -17.15578542650909 OK ( 1.77 sec) H2O-bloechl-restraint.inp -17.14839328266178 OK ( 2.04 sec) CN.inp 0.751382 OK ( 0.41 sec) rsgrid-dist-1.inp -1.71460241038283 OK ( 1.32 sec) 2H2O_bsse.inp -0.000221 OK ( 1.18 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.84 sec) 3H2O_bsse.inp -1.271011 OK ( 3.03 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 3.17 sec) OH-H2O-bsse.inp -0.112213 OK ( 4.65 sec) H2O-langevin-1.inp -17.14549194468291 OK ( 0.79 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 0.62 sec) H2O-ref-1.inp -17.14023455320297 OK ( 0.98 sec) H2O-ref-2.inp -17.14023455845739 OK ( 0.58 sec) H2O-ata.inp -17.14619627983719 OK ( 0.72 sec) CN-lowdin.inp 1.000000 OK ( 0.36 sec) H-ROKS.inp -0.47437344093798 OK ( 0.51 sec) N-ROKS.inp -9.72861898224367 OK ( 0.66 sec) O2-ROKS.inp -31.86289250218324 OK ( 2.24 sec) H+solv1.inp -0.10460403923658 OK ( 1.26 sec) H2O-solv.inp -14.76967241543437 OK ( 1.53 sec) H2O-solv2.inp -14.76967241543439 OK ( 1.73 sec) H2O-xc_none.inp -13.34544293762803 OK ( 1.31 sec) dynamics.inp -15.53408184287665 OK ( 0.39 sec) CH3OH.inp - OK ( 0.50 sec) rsgrid-dist-2.inp -17.15330028606829 OK ( 2.05 sec) rsgrid-dist-3.inp -16.47649111001150 OK ( 2.37 sec) dynamics-2.inp -17.19699427513621 OK ( 1.58 sec) ghost_overlap.inp -17.10554013359491 OK ( 1.19 sec) ghost_overlap_vdw.inp -17.10561530430228 OK ( 1.25 sec) NO2-mulliken.inp 1.000000 OK ( 1.87 sec) NO2-lowdin.inp 1.000000 OK ( 1.71 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053505 OK ( 0.69 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242799 OK ( 4.01 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577859 OK ( 16.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-3 (63 of 263) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-opt (69 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672729 OK ( 19.94 sec) H2plus2_implicit_md.inp -0.480570779548452 OK ( 12.98 sec) Hplus_dbl_cstr_md.inp -0.240556884153857 OK ( 7.15 sec) H2O_dbl_cstr_otcg.inp -17.21985837789023 OK ( 8.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ps-implicit-2-1 (66 of 263) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hfx-block (70 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ot C2H4-init.inp -12.67942273926136 OK ( 0.32 sec) C2H4.inp -13.40449179131761 OK ( 1.45 sec) He2_ddapc_constraint.inp -5.12409717641087 OK ( 2.20 sec) He2_ddapc_constraint-2.inp -45.93915194050424 OK ( 2.06 sec) He2_ddapc_constraint-3.inp -6.83736408142116 OK ( 2.67 sec) He2_none.inp -5.14307655580281 OK ( 1.06 sec) He2_none_full_all.inp -5.14633419449053 OK ( 2.56 sec) He2_none_full_single.inp -5.14635296460501 OK ( 2.18 sec) He2_none_full_inverse.inp -5.14635321475082 OK ( 2.26 sec) He2_lumos.inp - OK ( 6.97 sec) H2O-geo-ot-evals.inp -16.79779859561344 OK ( 0.81 sec) H2O-geo-ot-mols.inp -33.56384349082576 OK ( 1.45 sec) H2O-geo-ot-pdos.inp -17.11010057083332 OK ( 2.97 sec) H2O-geo-pdos.inp -17.11090886162133 OK ( 2.39 sec) H2O-geo-pdos_comp.inp -17.11090886166298 OK ( 4.44 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083331 OK ( 5.17 sec) H2O-geo-pdos_comp_list.inp -17.11090886166298 OK ( 4.25 sec) H2O-geo-ot-lumo-all.inp -17.08951226957506 OK ( 3.39 sec) sic_ddapc_rt.inp -13.49756236387523 OK ( 1.04 sec) He2_ddapc_constraint-4.inp -5.11306984458374 OK ( 2.08 sec) H2-BECKE-MD.inp -1.22343353229861 OK ( 8.39 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 4.80 sec) sic_energy.inp -16.68885651353234 OK ( 0.44 sec) C2H4-elf.inp -13.40989428421622 OK ( 0.99 sec) He_a_xyz.inp -2.79892971636457 OK ( 0.23 sec) He_a_xz.inp -2.79892418663775 OK ( 0.22 sec) He_a_yz.inp -2.79892418663775 OK ( 0.21 sec) He_a_xy.inp -2.79892418663775 OK ( 0.22 sec) He_a_x.inp -2.79892988624896 OK ( 0.24 sec) He_a_y.inp -2.79892988624896 OK ( 0.24 sec) He_a_z.inp -2.79892988624896 OK ( 0.24 sec) H2O-geo-dos-1.inp -17.11090886164503 OK ( 2.52 sec) H2O-geo-dos-2.inp -17.11090886164503 OK ( 2.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ot (64 of 263) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ls-rtp (71 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.27 sec) ch2o-2.inp -5.75087368892706 OK ( 0.11 sec) ch2o-3.inp -5.75463060809440 OK ( 0.43 sec) H+.inp 0.23499952945092 OK ( 0.46 sec) ch2o-4.inp -5.75087369849490 OK ( 0.37 sec) ch2o-5.inp -5.75463063389103 OK ( 1.27 sec) ch2o.inp -5.75087391751537 OK ( 0.10 sec) ch2o-r.inp -5.75087391754637 OK ( 0.09 sec) ch2o-p.inp -5.75087391754637 OK ( 0.13 sec) co.inp -5.04980895105760 OK ( 0.09 sec) h2o-1.inp -130.55701160134805 OK ( 2.13 sec) h2o-2.inp -130.54671457543006 OK ( 1.67 sec) h2o-3.inp -130.53135445145833 OK ( 1.73 sec) h2o-4.inp -130.55701202522695 OK ( 2.18 sec) h2o.inp -130.41378131485652 OK ( 0.88 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.97 sec) ch2o-ot1.inp -5.75817760657271 OK ( 0.20 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.18 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.17 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.18 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.17 sec) h2o-5.inp -130.55701160134805 OK ( 2.24 sec) test-lsd.inp -5.75878702495210 OK ( 0.89 sec) fa_atprop.inp -5.75463073188988 OK ( 0.30 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.12 sec) h2o_atprop.inp -130.55609411129299 OK ( 6.33 sec) h2o_md.inp -130.43511524968500 OK ( 3.62 sec) h2o_emd.inp -4.06522754234820 OK ( 2.82 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.08 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 4.05 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 2.14 sec) h2o_hb_corr_2.inp -12.22963138587383 OK ( 1.99 sec) h2o_disp1.inp -130.41378131485652 OK ( 1.08 sec) h2o_disp2.inp -130.75835613183926 OK ( 1.21 sec) h2o_disp3.inp -130.76542984866680 OK ( 4.97 sec) h2o-6.inp -131.25337252595799 OK ( 4.84 sec) h2o-7.inp -131.26536755467669 OK ( 5.11 sec) h2o-atprop1.inp -130.77763634728421 OK ( 6.11 sec) h2o-atprop2.inp -131.68099550861831 OK ( 6.70 sec) h2o-atprop3.inp -131.33465894123020 OK ( 4.10 sec) c_kp1.inp -13.76936383448731 OK ( 9.04 sec) c_kp2.inp -13.76786043591555 OK ( 6.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/DFTB/regtest-scc (61 of 263) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/SE/regtest-force-mixing (72 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395059 OK ( 0.55 sec) NO2_lsd.inp -41.80953286582695 OK ( 1.46 sec) Ar-2.inp -21.04944231395059 OK ( 0.55 sec) Ar-3.inp -21.04610871679241 OK ( 0.33 sec) H2O_tddfpt.inp - OK ( 3.42 sec) H2O-tddfpt-saop.inp -17.25120086999120 OK ( 6.78 sec) Ar-4.inp -21.02354170107190 OK ( 1.06 sec) Ar-5.inp -20.99356122928005 OK ( 0.47 sec) pyridine.inp -57.88808976772813 OK ( 1.17 sec) Ar-12.inp -20.98454527375587 OK ( 0.21 sec) Ar-6.inp -63.10192148105367 OK ( 0.38 sec) Ar-7.inp -63.10192148105186 OK ( 0.36 sec) Ar-8.inp -63.10192148105187 OK ( 0.39 sec) Ar-9.inp -63.29915444324210 OK ( 0.48 sec) Ar-10.inp -63.29916456439324 OK ( 0.48 sec) Ar-11.inp -63.29916456439325 OK ( 0.50 sec) Ar-13.inp -21.19887770475345 OK ( 1.23 sec) K2.inp -0.37652979317666 OK ( 0.83 sec) H2.inp -1.06345574964567 OK ( 0.26 sec) H2O-geoopt.inp -17.15265559026892 OK ( 1.19 sec) H2O-fixed.inp -17.15247383327701 OK ( 1.22 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.39 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.39 sec) H2-inpp.inp - OK ( 0.30 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.32 sec) core_pp_1.inp -17.06757316686474 OK ( 0.26 sec) core_pp_2.inp -16.52445511182576 OK ( 0.33 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.10 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.34 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.27 sec) H2O-none.inp -17.64549062000267 OK ( 0.23 sec) H2O-noheader.inp -17.64549062000267 OK ( 0.22 sec) h4.t1.inp -2.09271001057907 OK ( 0.24 sec) h4.t2.inp -1.16908577343929 OK ( 0.30 sec) h4.t3.inp -2.02728809228922 OK ( 0.32 sec) h4.t4.inp 2.20545334174389 OK ( 0.33 sec) h4.t5.inp -2.09271001057907 OK ( 0.25 sec) h2.t1.inp -1.13667556232085 OK ( 3.23 sec) h2.t2.inp -1.13667556232085 OK ( 3.45 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 11.75 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.48 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.48 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.48 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.53 sec) Ne_debug.inp -34.33457110264325 OK ( 2.26 sec) ghost_md.inp 0.00000000000000 OK ( 1.33 sec) hf.inp -19.51410572410174 OK ( 0.27 sec) He_PBE.inp -1.14398524502663 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-1 (65 of 263) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-xc (73 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227799 OK ( 11.23 sec) C-HF-q4-semi.inp 7.4532330250 OK ( 10.93 sec) C-rsPBE-q4-semi.inp 7.3738759829 OK ( 12.90 sec) C-rsPBE-q4-num.inp 7.3738759445 OK ( 3.72 sec) C-rsPBE-q4-num-herm.inp 7.3738759154 OK ( 3.25 sec) H-B3LYP-q1.inp 2.5428629293 OK ( 11.71 sec) O-B97-q6.inp 30.4819187968 OK ( 13.26 sec) O-PBE0-q6.inp 2055.4452133600 OK ( 20.94 sec) O_KG.inp 0.9385716530E-01 OK ( 0.07 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.07 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.36 sec) C_nlcc_3.inp 21.5244072250 OK ( 5.72 sec) C_nlcc_4.inp 1463.9411501276 OK ( 34.42 sec) upf1.inp -5.352864657647 OK ( 0.59 sec) upf2.inp -5.363886120382 OK ( 0.58 sec) ecp1.inp -5.362932801635 OK ( 0.08 sec) ecp2.inp -5.362932801635 OK ( 0.08 sec) ecp3.inp -14.882766372377 OK ( 0.10 sec) C_basis1.inp -37.747721651890 OK ( 0.20 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.22 sec) C_grb.inp -5.360945665362 OK ( 0.55 sec) Li_NLCC.inp 0.5527955347 OK ( 2.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/ATOM/regtest-pseudo (60 of 263) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hfx-wfn-fitting (74 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718459 OK ( 4.08 sec) wfn_mix_1.inp -16.04727679179351 OK ( 2.13 sec) wfn_mix_2.inp -17.19408422718460 OK ( 7.52 sec) wfn_mix_loc-0.inp -17.18852591875705 OK ( 6.44 sec) wfn_mix_loc-1.inp -16.86459883778868 OK ( 2.29 sec) wfn_mix_loc_mark-0.inp -17.18852591875706 OK ( 6.72 sec) wfn_mix_loc_mark-1.inp -16.75084004876572 OK ( 1.53 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 4.82 sec) H2O-delta-01.inp -16.81088193411486 OK ( 8.01 sec) H2O-delta-02.inp -17.17819891050900 OK ( 4.06 sec) H2O-delta-03.inp -16.81088185881686 OK ( 8.28 sec) H2O-delta-04.inp -17.17819854564586 OK ( 3.92 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 4.95 sec) H2O_added_mos_emd.inp -17.16616425765392 OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-rtp-3 (67 of 263) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-tddfpt (75 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903398 OK ( 3.71 sec) argon06.inp -85.18920856558447 OK ( 1.88 sec) argon07.inp -85.02497817793905 OK ( 5.21 sec) argon08.inp -85.02306261372561 OK ( 5.34 sec) argon09.inp -85.02787775598861 OK ( 2.55 sec) argon10.inp -85.02786470427050 OK ( 2.37 sec) argon11.inp -84.67837136855248 OK ( 4.93 sec) argon12.inp -84.67843111945361 OK ( 6.60 sec) argon13.inp -84.81673425599573 OK ( 3.38 sec) argon14.inp -84.69943317947225 OK ( 2.13 sec) argon-beef.inp -42.46387625350558 OK ( 6.91 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.30 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.35 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 4.13 sec) dftd3bj_t4.inp -84.2983390350 OK ( 2.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dft-vdw-corr-3 (68 of 263) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-tddfpt-stda (76 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418934 OK ( 8.66 sec) H2-block-02.inp -5.92585104418934 OK ( 9.12 sec) H2-block-03.inp -5.92585104418934 OK ( 8.61 sec) H2-block-04.inp -5.92585104418934 OK ( 9.53 sec) H2-block-05.inp -6.05772455352279 OK ( 2.38 sec) H2-block-06.inp -5.79943194410608 OK ( 13.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hfx-block (70 of 263) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-libxc (77 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055965 OK ( 3.63 sec) H2O-ls-emd-ewindow.inp 0.05293807927565 OK ( 2.74 sec) H2O-ls-emd-ngs.inp -17.02550719537817 OK ( 1.11 sec) H2O-ls-rtp-bch.inp -17.08907706662018 OK ( 1.47 sec) H2O-ls-rtp.inp -17.08907732641315 OK ( 2.30 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641315 OK ( 0.68 sec) H2O-ls-emd-scf-restart.inp -17.08906866055965 OK ( 0.92 sec) H2O-ls-emd-mcweeny.inp -17.08906866055973 OK ( 2.93 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336622 OK ( 1.02 sec) emd-KG.inp -18.11820168769538 OK ( 1.76 sec) H2plus-ls-rtp.inp -0.52809706445738 OK ( 1.90 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.41 sec) H2O-ls-emd-mixing.inp -17.08894042536494 OK ( 5.75 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816930 OK ( 33.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ls-rtp (71 of 263) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ps-implicit-2-2 (78 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543745 OK ( 0.46 sec) geo_opt_cg_2pnt.inp -35.282422123859689 OK ( 0.30 sec) geo_opt_cg_fit.inp -35.282422125840149 OK ( 0.82 sec) geo_opt_cg_gold.inp -35.282422125930729 OK ( 0.72 sec) geo_opt_lbfgs.inp -35.282422125160934 OK ( 0.28 sec) cell_opt_direct_bfgs.inp -35.644084205321661 OK ( 0.71 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340768 OK ( 0.70 sec) cell_opt_direct_cg_gold.inp -35.644084195146782 OK ( 1.94 sec) cell_opt_direct_lbfgs.inp -35.644084204265447 OK ( 0.36 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653607 OK ( 2.55 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084165740267 OK ( 1.11 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939030 OK ( 2.54 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204939084 OK ( 2.43 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084183334506 OK ( 0.85 sec) cs_geo_opt_bfgs.inp -34.165775691654964 OK ( 0.53 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241936 OK ( 0.36 sec) cs_geo_opt_cg_fit.inp -34.165775838192268 OK ( 0.95 sec) cs_geo_opt_cg_gold.inp -34.165775835825684 OK ( 0.90 sec) cs_geo_opt_lbfgs.inp -34.165775670048319 OK ( 0.17 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233519 OK ( 0.81 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 0.46 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578733 OK ( 1.60 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212150 OK ( 0.23 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 1.69 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395695396916 OK ( 0.83 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859438276 OK ( 1.49 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395864058573 OK ( 1.16 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395821620960 OK ( 0.84 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266185 OK ( 0.41 sec) cell_sym_cubic.inp -129.122479135933986 OK ( 1.79 sec) cell_sym_hexagonal.inp -129.052065333469415 OK ( 2.30 sec) cell_sym_monoclinic.inp -129.286370318126274 OK ( 2.09 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702918481 OK ( 1.99 sec) cell_sym_none.inp -129.286370335346930 OK ( 1.96 sec) cell_sym_orthorhombic.inp -129.286369453521331 OK ( 1.94 sec) cell_sym_rhombohedral.inp -129.034371050829066 OK ( 1.66 sec) cell_sym_tetragonal_ab.inp -129.236924364397765 OK ( 1.82 sec) cell_sym_tetragonal_ac.inp -129.221951290105238 OK ( 1.76 sec) cell_sym_tetragonal_bc.inp -129.123186086818663 OK ( 1.54 sec) cell_sym_tetragonal.inp -129.236924352518002 OK ( 1.66 sec) cell_sym_triclinic.inp -129.286370337737878 OK ( 1.99 sec) cell_opt_constraint_none.inp -1210.562919201335490 OK ( 1.44 sec) cell_opt_constraint_xy.inp -1210.460826328331223 OK ( 1.17 sec) cell_opt_constraint_z.inp -1210.524637046893304 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-opt (69 of 263) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-1 (79 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/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 ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195058 OK ( 8.18 sec) 3H2_PBE.inp -0.79527067237622 OK ( 13.99 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 8.54 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 14.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-xc (73 of 263) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-6-2 (80 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.84 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.66 sec) NO_tddfpt-s-1.inp 0.348523E+00 OK ( 3.27 sec) NO_tddfpt-t-1.inp 0.362442E+00 OK ( 3.28 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 0.87 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 0.92 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 3.88 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 0.76 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 0.91 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 2.44 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 3.59 sec) H2O_tddfpt_NTO.inp 0.551598E+00 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-tddfpt (75 of 263) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-12 (81 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 70.13 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 13.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/SE/regtest-force-mixing (72 of 263) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-lvlshift (82 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 3.56 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 8.85 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 2.76 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.24 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.29 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 2.23 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 4.16 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 1.99 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 3.33 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 3.33 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.76 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 2.60 sec) water_xTB.inp 0.185374E+00 OK ( 6.34 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 7.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-tddfpt-stda (76 of 263) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-plus_u (83 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071326 OK ( 8.04 sec) CH3-PBE0.inp -7.36936246287974 OK ( 5.85 sec) CH3-PBE0_TC.inp -7.35880126707151 OK ( 13.83 sec) CH4-HSE06.inp -8.07752172778800 OK ( 5.00 sec) CH4-HSE06_2.inp -8.07752172778800 OK ( 5.23 sec) CH4-HSE06_TC_2.inp -8.07752172778800 OK ( 8.32 sec) CH4-rsLDA.inp -8.07876568953322 OK ( 6.17 sec) CH4-PBE0.inp -8.07859057522768 OK ( 4.31 sec) CH4-PBE0_TC.inp -8.06493647354317 OK ( 8.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hfx-wfn-fitting (74 of 263) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ps-implicit-1-3 (84 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886989 OK ( 15.44 sec) H2O_mixed_periodic_planar.inp -17.23057683721645 OK ( 17.39 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192259 OK ( 10.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ps-implicit-2-2 (78 of 263) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-admm-4 (85 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205330933 OK ( 0.30 sec) H2O-qmmm-gauss-1.inp -16.70851092184205 OK ( 4.47 sec) H2O-qmmm-gauss-2.inp -16.86188849952071 OK ( 0.64 sec) H2O-qmmm-gauss-3.inp -16.83342020737294 OK ( 0.75 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.44 sec) H2O-qmmm-gauss-5.inp -16.86188849951796 OK ( 0.70 sec) H2O-qmmm-gauss-6.inp -16.78375982393472 OK ( 0.63 sec) H2O-qmmm-gauss-7.inp -16.89896479548776 OK ( 0.66 sec) H2O-qmmm-gauss-8.inp -16.87501328403118 OK ( 0.62 sec) H2O-qmmm-gauss-9.inp -16.69361998788366 OK ( 0.57 sec) H2O-qmmm-gauss-10.inp -16.76034008277599 OK ( 0.48 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.81 sec) H2O-qmmm-gauss-12.inp -16.85836829399349 OK ( 0.68 sec) H2O-qmmm-gauss-13.inp -16.67363982385173 OK ( 1.30 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.07 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 2.94 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.68 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.31 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.28 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.15 sec) H2O-qmmm-gauss-19.inp -17.4328106396 OK ( 2.27 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136607 OK ( 11.72 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620358947 OK ( 16.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-1 (79 of 263) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/ATOM/regtest-1 (86 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223791 OK ( 5.74 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 5.62 sec) c2h2-gpw-off.inp -12.47387109223790 OK ( 6.21 sec) c2h2-gpw-off.inp 0.261219 OK ( 5.80 sec) c2h2-gpw-reduce.inp -12.47387109223790 OK ( 5.97 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 5.83 sec) c2h2-gpw-restore.inp -12.47387109223791 OK ( 6.36 sec) c2h2-gpw-restore.inp 0.261219 OK ( 6.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-lvlshift (82 of 263) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gw-ic-model (87 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 2.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gw-ic-model (87 of 263) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-almo-md (88 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012367 OK ( 10.21 sec) Ar_mixed_planar.inp -21.07446762463941 OK ( 8.46 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739742 OK ( 1.48 sec) Ar_spatial_dep_dielec.inp -33.08869360711057 OK ( 7.10 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132743 OK ( 19.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ps-implicit-1-3 (84 of 263) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-pao-1 (89 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 0.56 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 0.57 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.14 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.13 sec) water_massive.inp -0.643671130284E+01 OK ( 0.77 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 0.66 sec) acn-3.inp - OK ( 1.06 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.14 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.17 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.18 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.14 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.63 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.41 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.38 sec) test_pair.inp -0.138093943980071 OK ( 0.07 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.02 sec) mfi.inp 0.433855168086E+00 OK ( 0.99 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 0.62 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 0.64 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 0.63 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.18 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.16 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.39 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.38 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 0.61 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 0.62 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.82 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 0.78 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 0.74 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.80 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 0.79 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 0.66 sec) interface.inp -0.582242994901E+00 OK ( 0.10 sec) interface-2.inp - OK ( 0.09 sec) mfi_geo.inp 0.1229559807 OK ( 0.78 sec) mfi_geo2.inp 0.0119785072 OK ( 1.30 sec) mfi_geo3.inp 0.0000039863 OK ( 1.52 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.67 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.71 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.71 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.70 sec) argon_opt_cell.inp -0.1961397818 OK ( 12.66 sec) argon_opt_cell_ks.inp -0.1951755612 OK ( 11.08 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.05 sec) Si_tersoff.inp -4.9278652447 OK ( 2.27 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.46 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.44 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.12 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.11 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-12 (81 of 263) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ri-mp2 (90 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249670 OK ( 16.89 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 17.65 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272434 OK ( 16.93 sec) si8_noort_broy_wc_direct_ene.inp 555.1771780419 OK ( 18.85 sec) si8_lsd_broy_stm.inp -30.92831595126390 OK ( 3.76 sec) si8_lsd_broy_wc_ene.inp 1440.4655686374 OK ( 3.03 sec) si8_lsd_broy_wc.inp 2032.3788471753 OK ( 3.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-6-2 (80 of 263) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-almo-2 (91 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142586 OK ( 1.38 sec) H2O-rks-otcg.inp 0.00810424621207 OK ( 2.10 sec) H2O-uks-diag.inp 0.00708260976911 OK ( 1.62 sec) H2O-uks-otcg.inp 0.00708256745492 OK ( 2.94 sec) H2O-rks-diag-mulliken.inp 0.04016461164817 OK ( 1.56 sec) H2O-rks-otcg-mulliken.inp 0.04016161482399 OK ( 2.32 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 1.67 sec) H2O-uks-otcg-mulliken.inp 0.04340807277126 OK ( 2.90 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 0.76 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.31 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 1.11 sec) H2O-uks-otcg-lowdin.inp 0.03279099850950 OK ( 1.42 sec) H2O-rks-u_ramping.inp 0.04016157906240 OK ( 5.06 sec) H2O-uks-u_ramping.inp 0.04016672563862 OK ( 8.58 sec) H2O-rks-u_ramping_reset.inp 0.04016030369696 OK ( 6.67 sec) H2O-uks-u_ramping_reset.inp 0.04016518520365 OK ( 10.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-plus_u (83 of 263) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nonortho (92 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525974 OK ( 3.69 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825750 OK ( 3.06 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541993 OK ( 3.23 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825750 OK ( 2.99 sec) MD-1.inp -8.09070010053865 OK ( 11.49 sec) MD-2_OT.inp -8.08815690682744 OK ( 10.91 sec) MD-2_no_OT.inp -8.08817594705227 OK ( 10.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-admm-4 (85 of 263) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gapw-4 (93 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581139 OK ( 3.30 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470402 OK ( 3.68 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455457 OK ( 3.32 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474714 OK ( 7.18 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581139 OK ( 2.62 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997487 OK ( 2.88 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455847 OK ( 5.97 sec) H2O-tpssx_libxc.inp -33.88300963208540 OK ( 1.42 sec) diamond_br89_libxc_uks.inp -11.06581614908339 OK ( 49.77 sec) diamond_br89_libxc.inp -11.06581614908339 OK ( 24.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-libxc (77 of 263) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/SE/regtest (94 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207360198 OK ( 7.86 sec) almo-md-full-x-then-scf.inp -136.986095054991040 OK ( 12.42 sec) almo-md-no-aspc.inp -136.473484272130577 OK ( 4.09 sec) xalmo-scf-md.inp -136.705599283543108 OK ( 7.92 sec) almo-md.inp -136.622582484212217 OK ( 4.73 sec) almo-md-wannier.inp -136.473478973450653 OK ( 3.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-almo-md (88 of 263) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-7-2 (95 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557671324503 OK ( 7.78 sec) RI_MP2_H2O_MME.inp -17.054236987682273 OK ( 2.59 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399837349 OK ( 5.01 sec) RI_MP2_CH3.inp -7.284101370683600 OK ( 4.73 sec) opt_basis_O_ext_init.inp -0.09704622638553 OK ( 6.24 sec) opt_basis_O_auto_gen.inp -0.09700204735230 OK ( 6.76 sec) opt_basis_O_num_func.inp -0.09706496618493 OK ( 5.88 sec) RI_MP2_CH3_auto.inp -7.283986189880864 OK ( 4.50 sec) RI_MP2_H2O_svd.inp -17.049450983956831 OK ( 3.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ri-mp2 (90 of 263) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nmr-uks-1 (96 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/ATOM/regtest-1 Ac.inp -24338.791030113956 OK ( 0.07 sec) Ag.inp -5315.691187428843 OK ( 0.38 sec) Al.inp -242.815232497790 OK ( 0.25 sec) Am.inp -30427.792798441518 OK ( 0.52 sec) Ar.inp -526.694446799817 OK ( 0.26 sec) As.inp -2260.822276847671 OK ( 0.38 sec) At.inp -21838.167125322652 OK ( 0.05 sec) Au.inp -19017.203789897994 OK ( 0.11 sec) Ba.inp -8135.267022793080 OK ( 0.10 sec) Be.inp -12.028666750855 OK ( 0.06 sec) Bi.inp -21538.492056252271 OK ( 0.60 sec) B.inp -24.642996122822 OK ( 0.26 sec) Bk.inp -29092.102935137122 OK ( 0.25 sec) Br.inp -2573.230344502086 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.10 sec) Cd.inp -4755.162250522529 OK ( 0.04 sec) Ce.inp -7580.953295739564 OK ( 0.21 sec) Cf.inp -32945.088998310523 OK ( 0.10 sec) C.inp -37.800453482379 OK ( 0.24 sec) Cl.inp -12.014421996940 OK ( 0.09 sec) Cm.inp -32145.587504855070 OK ( 0.11 sec) Co.inp -1380.064008932947 OK ( 0.22 sec) Cr.inp -1048.280115347597 OK ( 0.23 sec) Cs.inp -7783.852858866915 OK ( 0.34 sec) Cu.inp -1660.947580362262 OK ( 0.40 sec) Dy.inp -12424.359254432287 OK ( 0.28 sec) Er.inp -13365.376348109579 OK ( 0.26 sec) Es.inp -28975.418149043009 OK ( 0.03 sec) Eu.inp -11038.900942216129 OK ( 0.29 sec) Fe.inp -1269.185907354047 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344739 OK ( 0.23 sec) Fr.inp -24256.533496929995 OK ( 0.27 sec) Ga.inp -141.305136524845 OK ( 0.10 sec) Gd.inp -10382.687670791556 OK ( 0.20 sec) Ge.inp -2076.605271023549 OK ( 0.52 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084757 OK ( 0.17 sec) Hg.inp -18489.969415112246 OK ( 0.54 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656402 OK ( 0.27 sec) I.inp -6277.337937891357 OK ( 0.02 sec) In.inp -5742.002592064516 OK ( 0.34 sec) Ir.inp -16809.392853649329 OK ( 0.39 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503375 OK ( 0.08 sec) La.inp -8907.178393448063 OK ( 0.08 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558776 OK ( 0.14 sec) Lu.inp -13847.754838320010 OK ( 0.11 sec) Md.inp -32034.920390459196 OK ( 0.16 sec) Mg.inp -199.838235999810 OK ( 0.03 sec) Mn.inp -1148.426745992359 OK ( 0.20 sec) Mo.inp -7.280764062212 OK ( 0.08 sec) Na.inp -162.164361900050 OK ( 0.58 sec) Nb.inp -3788.706944734593 OK ( 0.17 sec) Nd.inp -9285.360557295486 OK ( 0.53 sec) Ne.inp -128.741292431383 OK ( 0.42 sec) Ni.inp -1507.584369129009 OK ( 0.41 sec) N.inp -54.324392743876 OK ( 0.09 sec) No.inp -32781.062987846977 OK ( 0.10 sec) Np.inp -26324.227023421914 OK ( 0.09 sec) O.inp -74.916452218172 OK ( 0.07 sec) Os.inp -16293.593739778878 OK ( 0.19 sec) Pa.inp -25009.637645804338 OK ( 0.20 sec) Pb.inp -19523.620036653567 OK ( 0.35 sec) Pd.inp -4937.941493761916 OK ( 0.41 sec) P.inp -341.025422074614 OK ( 0.72 sec) Pm.inp -9651.249736044894 OK ( 0.26 sec) Po.inp -20670.502303047495 OK ( 0.22 sec) Pr.inp -8895.969300207913 OK ( 0.19 sec) Pt.inp -16995.855824396465 OK ( 0.18 sec) Pu.inp -27028.459891878822 OK ( 0.37 sec) Ra.inp -14723.104398983776 OK ( 0.12 sec) Rb.inp -2936.319637163679 OK ( 0.52 sec) Re.inp -15779.783125021431 OK ( 0.11 sec) Rh.inp -4682.991529519682 OK ( 0.06 sec) Rn.inp -21819.776384259418 OK ( 0.53 sec) Ru.inp -4438.882360361496 OK ( 0.22 sec) Sb.inp -6310.230407621428 OK ( 0.20 sec) Sc.inp -758.665287388328 OK ( 0.13 sec) Se.inp -2401.120959563848 OK ( 0.32 sec) Si.inp -289.360567005379 OK ( 0.24 sec) S.inp -398.093297681922 OK ( 0.23 sec) Sm.inp -10038.122558654832 OK ( 0.40 sec) Sn.inp -6019.814831869672 OK ( 0.19 sec) Sr.inp -3129.388218546492 OK ( 0.15 sec) Ta.inp -14795.474901677355 OK ( 0.21 sec) Tb.inp -11229.649115708364 OK ( 0.14 sec) Tc.inp -4206.714144398888 OK ( 0.10 sec) Te.inp -6614.277191170423 OK ( 0.32 sec) Th.inp -24362.665311389992 OK ( 0.40 sec) Ti.inp -849.069869775764 OK ( 0.27 sec) Tl.inp -18964.980392422673 OK ( 0.12 sec) Tm.inp -12943.673231341290 OK ( 0.40 sec) U.inp -25598.130377186091 OK ( 0.71 sec) V.inp -941.660675122607 OK ( 0.06 sec) W.inp -15283.018032218450 OK ( 0.21 sec) Xe.inp -5307.534782330833 OK ( 0.19 sec) Yb.inp -13395.794054369188 OK ( 0.14 sec) Y.inp -3333.557345854177 OK ( 0.09 sec) Zn.inp -1699.535304184784 OK ( 0.07 sec) Zr.inp -3536.662607697576 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/ATOM/regtest-1 (86 of 263) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hfx-periodic (97 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916424 OK ( 0.73 sec) H2_pao_exp.inp -1.160920889695197 OK ( 12.47 sec) H2_pao_fock.inp -1.160920879108938 OK ( 10.81 sec) H2_pao_rotinv.inp -1.160920882475951 OK ( 2.93 sec) H2_pao_gth.inp -1.160920853942343 OK ( 7.43 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.02 sec) H2_pao_exp_checkgrad.inp - OK ( 1.48 sec) H2_pao_fock_checkgrad.inp - OK ( 3.39 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.81 sec) H2_pao_gth_checkgrad.inp - OK ( 6.42 sec) H2_pao_fock_checkforces.inp - OK ( 2.59 sec) H2_pao_rotinv_checkforces.inp - OK ( 2.42 sec) H2O_hybrid_ML.inp -17.187378917499792 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-pao-1 (89 of 263) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hybrid-4 (98 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nonortho graphite.inp -0.195249325154E+02 OK ( 1.47 sec) graphite2.inp -0.197272966929E+02 OK ( 1.25 sec) graphite3.inp -0.195249325154E+02 OK ( 1.25 sec) graphite-stm.inp - OK ( 12.96 sec) graphite-lumo.inp -15.517030 OK ( 3.22 sec) graph_b111.inp 2.15956188E+01 OK ( 16.29 sec) graph_b111_gapw.inp 1.70660770E+01 OK ( 18.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nonortho (92 of 263) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gapw (99 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649561841 OK ( 2.62 sec) almo-no-deloc.inp -137.557304847839760 OK ( 2.29 sec) s-almo-no-deloc.inp -376.100811039361872 OK ( 5.60 sec) s-almo-no-deloc-odd-ne.inp -115.255611360343522 OK ( 5.76 sec) FH-chain.inp -98.108319996508868 OK ( 3.03 sec) ion-pair.inp -115.006279639493442 OK ( 22.70 sec) LiF.inp -127.539319485644114 OK ( 7.78 sec) zero-electron-frag.inp -98.728605260076534 OK ( 4.71 sec) matrix-iterate.inp -127.379124535162489 OK ( 9.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-almo-2 (91 of 263) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nmr-6 (100 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gapw-4 CO.inp -111.98853660284671 OK ( 0.71 sec) CO_xastpxfh.inp -92.34078808086159 OK ( 1.69 sec) CO_xastpxfh_locall.inp -92.76703520816093 OK ( 2.34 sec) CO_xastpxfh_150Ry.inp -92.84739365620347 OK ( 2.81 sec) CO_xastpxfh_pdos.inp -92.34078808086159 OK ( 2.76 sec) H2O_gpw.inp -17.10774257570886 OK ( 2.91 sec) Ne-BP.inp -128.04346037104048 OK ( 2.32 sec) H2O_gpw_full_gapw.inp -17.10774257570930 OK ( 2.88 sec) H2O_Onopaw.inp -17.10774257570859 OK ( 2.84 sec) H2O_allnopaw.inp -16.14000416630975 OK ( 13.01 sec) H2O_Hnopaw_pp.inp -14.67461500143076 OK ( 0.37 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 0.98 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.00 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.04 sec) H2O_Onopaw_gop.inp -17.10699808931150 OK ( 2.08 sec) Fe.inp -1169.32261586005370 OK ( 0.61 sec) H2O_constant_extpot_GAPW.inp -17.15693243216056 OK ( 2.58 sec) H2O_uniform_efield_GAPW.inp -17.15696477358618 OK ( 4.41 sec) O2_xas_beta_spin.inp -20.79715367779687 OK ( 3.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gapw-4 (93 of 263) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ot-1 (101 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.50 sec) mol.inp -0.713831957463E+02 OK ( 14.28 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.20 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.23 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.06 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.62 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 1.71 sec) water_3_full.inp -12.8190719912 OK ( 0.88 sec) water_3_full_num.inp -12.8190719693 OK ( 0.92 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 4.11 sec) water_3_walls.inp -0.127764135533E+02 OK ( 4.24 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.71 sec) zwitt.inp -0.336338875788E+02 OK ( 3.19 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 5.74 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 5.17 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 5.16 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 6.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/SE/regtest (94 of 263) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-cdft (102 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420373 OK ( 0.20 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482422960 OK ( 0.19 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.33 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310711 OK ( 0.32 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672358 OK ( 0.42 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741824 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333243 OK ( 0.34 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839851 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699593 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184935005 OK ( 0.53 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.32 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410275 OK ( 0.33 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843842 OK ( 0.30 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997949 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055763 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735594 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522574 OK ( 0.42 sec) UO2-switch2binary_restart-1.inp -77.426302152735090 OK ( 0.44 sec) UO2-switch2binary_restart-2.inp -77.379440574247937 OK ( 0.41 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358921 OK ( 0.61 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 0.83 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958191 OK ( 0.98 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617041 OK ( 0.90 sec) UO2-2x2x2-genpot_units.inp -77.461096432231145 OK ( 0.57 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.33 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 0.54 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722188 OK ( 0.44 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950220023 OK ( 0.69 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455317 OK ( 0.26 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101333 OK ( 0.57 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618425 OK ( 0.43 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 0.78 sec) UO2-2x2x2-cascade-1.inp -77.223324647988505 OK ( 2.93 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455317 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114837 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089553 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266393 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972909 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232752 OK ( 0.30 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377311 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543672 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915521 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499359 OK ( 0.30 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070509 OK ( 0.48 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067937 OK ( 0.21 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070594 OK ( 0.23 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853938 OK ( 1.41 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827845241 OK ( 0.14 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854677 OK ( 0.17 sec) UO2-4x4x4-fixd.inp -619.588154772235839 OK ( 0.62 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 0.75 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 0.89 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.15 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-7-2 (95 of 263) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest-2-2 (103 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.31 sec) CH4-PBE0_TC.inp -7.94392207394982 OK ( 4.12 sec) CH3-PBE0_TC.inp -7.34351803811806 OK ( 4.53 sec) CH3-PBE0_TC_LRC.inp -7.35848767039027 OK ( 6.50 sec) CH4-PBE0_TC_LRC.inp -7.96099821193433 OK ( 5.17 sec) farming-1.inp - OK ( 8.86 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853892 OK ( 1.43 sec) Ne-periodic-shortrange.inp -772.98184640121008 OK ( 5.98 sec) wB97X-V.inp -1.11098988553847 OK ( 2.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hybrid-4 (98 of 263) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gapw-1 (104 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501113 OK ( 2.69 sec) H2O-trunc-auto.inp -75.99943504501110 OK ( 2.21 sec) H2O-coul-0.inp -76.02314790926957 OK ( 2.01 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 4.07 sec) CH3-trunc-auto.inp -39.13005530688503 OK ( 2.94 sec) CH3-trunc-1.inp -39.36116309691181 OK ( 3.37 sec) CH3-trunc-auto-md.inp -0.387264301997E+02 OK ( 6.80 sec) CH3-coul-0.inp -39.39910229689032 OK ( 3.34 sec) h2o-respa.inp -76.02310918726091 OK ( 14.09 sec) h2o-respa_restart.inp -76.02267217092330 OK ( 9.74 sec) H2O-id-auto.inp -88.00800458675093 OK ( 1.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hfx-periodic (97 of 263) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ps-implicit-1-1 (105 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942844 OK ( 1.58 sec) HeH-water-cdft-state-1.inp - OK ( 8.04 sec) HeH-water-cdft-state-2.inp - OK ( 5.14 sec) HeH-water-mixed-cdft-1.inp 0.318940758388 OK ( 2.41 sec) HeH-water-mixed-cdft-2.inp 0.318940758389 OK ( 3.33 sec) HeH-water-mixed-cdft-3.inp -2.564762048179908 OK ( 6.00 sec) HeH-water-mixed-cdft-4.inp -2.564762048089495 OK ( 8.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-cdft (102 of 263) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-pao-4 (106 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414044 OK ( 0.53 sec) H2O-gapw-all.inp -75.88129901177531 OK ( 0.71 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.34 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.37 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.32 sec) H2O-gapwxc-gth.inp -17.16421780562357 OK ( 1.14 sec) H2S-gapw.inp -11.26886317831780 OK ( 0.47 sec) HF_gapw_all_LB.inp -98.78814781392487 OK ( 0.74 sec) OF_gapw_all_lsd_LB.inp -174.10093734895239 OK ( 1.29 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.36 sec) He2-all.inp -5.00398521082517 OK ( 0.64 sec) He2-all-md.inp -5.02915069982150 OK ( 3.41 sec) H2O-gapw-gth-pvh.inp -17.16034506414044 OK ( 0.68 sec) H2O-gapw-all_noortho.inp -75.88145710711733 OK ( 2.14 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.60 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.61 sec) Be_GAPW.inp -14.78558413889406 OK ( 0.42 sec) Na_atom.inp -154.80563563673564 OK ( 3.10 sec) h2o_dist.inp -17.10541211309455 OK ( 1.31 sec) H2S-gapw-gop.inp -11.25667348799478 OK ( 1.10 sec) H2S-gapw-ot.inp -11.03318649928666 OK ( 0.48 sec) H2S-gapw-gop-ot.inp -11.25777225805329 OK ( 1.25 sec) xrd.inp - OK ( 0.98 sec) HF_gapw_TPSS.inp -100.48458714819516 OK ( 17.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gapw (99 of 263) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-kind (107 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681314E+03 OK ( 5.18 sec) O2-UKS-NMR-2.inp 0.681849E+03 OK ( 5.53 sec) O2-UKS-NMR-3.inp 0.681222E+03 OK ( 5.04 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.03 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 5.99 sec) O2-UKS-NMR-6.inp 0.681848E+03 OK ( 5.76 sec) O2-UKS-NMR-7.inp 0.681233E+03 OK ( 6.10 sec) O2-UKS-NMR-8.inp 0.681849E+03 OK ( 5.75 sec) O2-UKS-NMR-9.inp 0.681222E+03 OK ( 5.63 sec) O2-UKS-NMR-10.inp 0.681072E+03 OK ( 5.95 sec) O2-UKS-NMR-11.inp 0.681848E+03 OK ( 6.12 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 5.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nmr-uks-1 (96 of 263) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-polar (108 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ot-1 H2O.inp -17.13993294347305 OK ( 0.97 sec) H2O-print.inp -17.13993294347305 OK ( 2.77 sec) H2O-OT-1.inp -17.13993288711857 OK ( 1.17 sec) H2O-OT-2.inp -17.13993271169240 OK ( 1.04 sec) H2O-OT-3.inp -17.14010565296115 OK ( 3.85 sec) H2O-OT-4.inp -17.13983663796181 OK ( 0.64 sec) H2O-OT-5.inp -17.14028120016572 OK ( 0.44 sec) H2O-OT-6.inp -17.14023441038939 OK ( 1.93 sec) H2-1.inp -0.81434928939885 OK ( 1.29 sec) H2-2.inp -0.80551808334119 OK ( 0.94 sec) H2-3.inp -0.81893458480537 OK ( 1.27 sec) Ar-14.inp -20.95260103651541 OK ( 0.23 sec) Ar-15.inp -20.94915328744440 OK ( 0.40 sec) Ar-16.inp -20.95260103651541 OK ( 0.29 sec) Ar-17.inp -20.94915310647808 OK ( 0.27 sec) Ar-18.inp -20.95260103651541 OK ( 0.24 sec) Ar-19.inp -20.94915329488925 OK ( 0.30 sec) Ar-20.inp -20.95260103651541 OK ( 0.27 sec) Ar-21.inp -20.94915329581157 OK ( 0.31 sec) H2O-7.inp -16.61131960956054 OK ( 0.30 sec) H2O-8.inp -16.81098263922690 OK ( 1.32 sec) H2O-9.inp -16.81101028393628 OK ( 0.80 sec) H2O-10.inp -16.81101154661029 OK ( 0.80 sec) H2O-OT-ASPC-1.inp -17.13993294752103 OK ( 2.01 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 1.29 sec) H2O-OT-ASPC-3.inp -17.13994199189048 OK ( 1.87 sec) H2O-OT-ASPC-4.inp -17.13994198373828 OK ( 1.91 sec) H2O-OT-ASPC-5.inp -17.13993068768174 OK ( 1.12 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 0.96 sec) H2O-bs_input.inp -17.13993294347304 OK ( 0.90 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 2.13 sec) H2O-broyden-2.inp -17.16049547946143 OK ( 2.15 sec) H2O-inverse_up.inp -17.14017488222628 OK ( 1.78 sec) H2O-magnetic.inp 0.00000000 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ot-1 (101 of 263) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-5 (109 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.36 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.25 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.30 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.21 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.45 sec) no-gapw-1.inp 0.239535E+04 OK ( 5.14 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.90 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.41 sec) no-gapw-4.inp 0.380130E+03 OK ( 4.77 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.55 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.57 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.34 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 5.45 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 5.51 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.37 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.85 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.32 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.02 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.17 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.43 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.43 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nmr-6 (100 of 263) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nmr-1 (110 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725452517 OK ( 3.99 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266030 OK ( 4.70 sec) Ar_mixed_cuboidal.inp -21.07447022552281 OK ( 9.32 sec) Ar_mixed_cylindrical.inp -21.07447169544830 OK ( 9.81 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467271 OK ( 1.30 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467269 OK ( 1.21 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550722 OK ( 3.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ps-implicit-1-1 (105 of 263) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ot-2 (111 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-kind ch2o_1.inp -22.56644338703097 OK ( 0.55 sec) ch2o_2.inp -22.56644338703097 OK ( 0.53 sec) ch2o_3.inp -59.93603129436887 OK ( 0.48 sec) ch2o_4.inp -59.93603129436927 OK ( 0.45 sec) ch2o_5.inp -22.56644338703096 OK ( 0.46 sec) ch2o_6.inp -59.93603129436914 OK ( 0.59 sec) ch2o_7.inp -22.56644338703096 OK ( 0.49 sec) ch2o_8.inp -22.56644338703096 OK ( 0.45 sec) ch2o_9.inp -22.56644338703096 OK ( 0.38 sec) H2_upf.inp -1.13501864711352 OK ( 5.25 sec) H2O_upf.inp -17.11482942532475 OK ( 9.31 sec) CH2O_upf.inp -22.74204003994755 OK ( 11.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-kind (107 of 263) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-almo-1 (112 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.43 sec) h2o_LRraman_loc.inp 0.00915 OK ( 6.37 sec) h2o_LRraman_noort.inp 0.02330 OK ( 5.17 sec) H2O_md_polar.inp 0.63532 OK ( 15.22 sec) xTB_LRraman.inp 0.00624 OK ( 0.29 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.28 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 2.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-polar (108 of 263) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-1-4 (113 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488258496 OK ( 2.09 sec) ZrF2-PM6.inp -986.05934590958964 OK ( 0.80 sec) Hg_cat.inp -17.60873200000000 OK ( 0.15 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.03 sec) Fe2.inp -841.18110698087833 OK ( 0.28 sec) FeC.inp -545.05816363206566 OK ( 0.23 sec) FeH_1cat.inp -427.83088810217515 OK ( 0.25 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.17 sec) FeH_8cat.inp -46.77363824958211 OK ( 0.22 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.05 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342579 OK ( 2.04 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488258496 OK ( 2.25 sec) CH3Cl2.inp -675.24590158166927 OK ( 1.43 sec) c2h5cl.inp -567.95662868872785 OK ( 12.11 sec) sio2.inp -655.26147156431955 OK ( 4.55 sec) stp1.inp -1789.84713338782421 OK ( 0.17 sec) stp2.inp -1866.80999960500162 OK ( 0.26 sec) stp3.inp -1830.57737362865805 OK ( 0.24 sec) stp4.inp -1855.59205973407916 OK ( 0.18 sec) stp6.inp -1789.84713338782421 OK ( 0.22 sec) scan_zn_1w_cp2k.inp -282.31129947389348 OK ( 2.55 sec) zn_1w_debug.inp -329.29454943673591 OK ( 13.02 sec) H2O-32.inp -10178.11028409520804 OK ( 3.04 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.37 sec) 2h2o_disp1.inp -649.05174548613354 OK ( 0.14 sec) 2h2o_disp2.inp -649.05174548613354 OK ( 0.18 sec) 2h2o_disp3.inp -649.14047694570957 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest-2-2 (103 of 263) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest-3-4 (114 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005853 OK ( 6.82 sec) H2_dist_0.9_pao.inp -1.153696829899697 OK ( 6.93 sec) H2_dist_1.2_pao.inp -1.105593015895809 OK ( 5.70 sec) H2_dist_0.9_GP.inp -1.153605590904850 OK ( 0.51 sec) H2_dist_0.9_NN.inp -1.153602373735391 OK ( 2.21 sec) H2_dist_0.9_LAZY.inp -1.153510619362092 OK ( 0.52 sec) H2_GP_pot_checkforces.inp - OK ( 3.53 sec) H2_GP_overlap_checkforces.inp - OK ( 3.04 sec) H2_GP_r12_checkforces.inp - OK ( 3.14 sec) H2_LAZY_checkforces.inp - OK ( 2.97 sec) H2_NN_r12_checkforces.inp - OK ( 5.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-pao-4 (106 of 263) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mp2-3 (115 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gapw-1 CO.inp -110.24233125201562 OK ( 0.39 sec) CO_xastphh.inp -100.25171072116765 OK ( 0.71 sec) CO_xastphh_r.inp -90.51322995242356 OK ( 1.33 sec) CO_xastpfh.inp -79.09997117400226 OK ( 1.72 sec) CH3SH_xastpfh_overlap.inp -430.51912534155122 OK ( 13.64 sec) CH3SH_xastpfh_list.inp -430.51907934798220 OK ( 4.01 sec) c8_pmix_gapw_all.inp -302.63376739633401 OK ( 4.14 sec) c8_pmix_gapw_all_xashh.inp -297.77088288757324 OK ( 3.21 sec) c8_broy_gapw_all.inp -303.76231051465646 OK ( 1.04 sec) c8_broy_gapw_all_xashh.inp -296.95066303780641 OK ( 8.45 sec) CO_xastpfh_gsot.inp -79.09997113686543 OK ( 3.11 sec) CO_xastpflex.inp -104.77564814878801 OK ( 6.92 sec) CO_xastpflex_c0.3l0.7.inp -96.35021507294068 OK ( 1.17 sec) CO_xastpflex_c0.3.inp -96.24333752598567 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gapw-1 (104 of 263) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sccs-2 (116 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703269 OK ( 7.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sccs-2 (116 of 263) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dm-ls-scf-3 (117 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276413 OK ( 5.14 sec) CH3_GPW.inp -7.299545357478262 OK ( 8.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mp2-3 (115 of 263) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hole-funct (118 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 10.68 sec) JAC_us.inp -0.123302841454E+03 OK ( 11.81 sec) JAC_gen.inp -0.125331681881E+03 OK ( 11.08 sec) arginine.inp 0.109450724370E+00 OK ( 0.25 sec) arginine0.inp 0.115267385339E+00 OK ( 0.23 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.25 sec) water_reord.inp 0.183700943310E-02 OK ( 0.62 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.35 sec) liquid.inp -0.857747949868E+02 OK ( 1.05 sec) wat125.inp -0.201482786158E+01 OK ( 0.41 sec) wat125_Tanneal.inp 125.767 OK ( 0.39 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.33 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.90 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.11 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.11 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.33 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.72 sec) acn-2.inp - OK ( 0.99 sec) H2OFe-5_75-2.inp - OK ( 0.33 sec) I3.inp 0.130398739829E+02 OK ( 0.19 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-5 (109 of 263) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/MC/regtest (119 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-almo-1 almo-x.inp -137.653122943844664 OK ( 1.91 sec) almo-guess.inp -137.653042892983990 OK ( 4.60 sec) almo-scf.inp -137.652214083391982 OK ( 4.69 sec) almo-d.inp -85.963944793058502 OK ( 9.02 sec) almo-fullx.inp -137.653899517154287 OK ( 2.55 sec) almo-fullx-then-scf.inp -137.653043387273613 OK ( 3.58 sec) almo-then-wannier.inp -137.653091045559876 OK ( 2.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-almo-1 (112 of 263) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest-3-2 (120 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.52 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 1.92 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.88 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.71 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 1.79 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.10 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.92 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.64 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.86 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.36 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.64 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.02 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.53 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.44 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 9.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nmr-1 (110 of 263) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-bs (121 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668851250 OK ( 5.10 sec) Al2O3.inp -202.455703790501730 OK ( 2.50 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.67 sec) Co_complex.inp -134.129933981394061 OK ( 1.20 sec) N3_rp_md.inp -270.165560049582723 OK ( 8.20 sec) N3_dp_md.inp -270.165693708853951 OK ( 7.85 sec) N3_rp_dp_md.inp -270.165612978419006 OK ( 8.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest-3-4 (114 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dft-filtermat (122 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167793 OK ( 0.28 sec) N3-2.inp -29.65932125326062 OK ( 1.32 sec) N3-3.inp -29.49104040641676 OK ( 1.58 sec) N3-4.inp -29.21393266858608 OK ( 1.45 sec) N3-5.inp -29.50636857432686 OK ( 2.69 sec) N3-6.inp -29.47155900748941 OK ( 1.47 sec) N3-7.inp -29.34245996480389 OK ( 1.80 sec) N3-8.inp -27.49588880552272 OK ( 1.21 sec) N3-9.inp -29.51855425961710 OK ( 1.09 sec) N3-10.inp -29.76885496566688 OK ( 0.77 sec) H2O-sic-ad-1.inp -16.09479367271414 OK ( 0.50 sec) H2O-sic-ad-2.inp -16.19211475613391 OK ( 0.52 sec) H-1.inp -0.48747822927140 OK ( 0.30 sec) H-2.inp -0.48747588716604 OK ( 0.28 sec) H2O-1.inp -15.42239209735921 OK ( 0.20 sec) H2O.inp -17.16150637179339 OK ( 1.12 sec) H2O-dist-1.inp -34.28553811389430 OK ( 0.50 sec) H2O-dist-2.inp -34.28553811389430 OK ( 0.44 sec) H2O-dist-3.inp -34.28553811389430 OK ( 0.49 sec) H2O-dist-4.inp -34.28553811389430 OK ( 0.48 sec) H2O-dist-8.inp -33.47012389901158 OK ( 0.22 sec) H2_trip.inp -0.71619563505474 OK ( 0.58 sec) C-sic-1.inp -5.25260234791279 OK ( 1.39 sec) C-sic-2.inp -5.28420620593517 OK ( 0.86 sec) C_ot.inp -5.33746454516257 OK ( 0.41 sec) C_fermi.inp -5.34109284627947 OK ( 0.33 sec) Al_fermi.inp -8.17296838739046 OK ( 1.44 sec) H2O-plan-2.inp - OK ( 1.39 sec) H2O-plan-3.inp - OK ( 3.96 sec) H2O-broy.inp -15.92280592863545 OK ( 0.47 sec) H2O-dist-17.inp -33.47012389901158 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ot-2 (111 of 263) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nmr-4 (123 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.82 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 3.00 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.68 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 0.96 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.27 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345776 OK ( 1.79 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.75 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 2.87 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 2.44 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.51 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.30 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 1.63 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.09 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 0.93 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.27 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 0.94 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.70 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 1.81 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.18 sec) water_charge_array.inp -0.396436748361E-03 OK ( 0.97 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.01 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.94 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.24 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.20 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.53 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.59 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 2.97 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-1-4 (113 of 263) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-7 (124 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931273 OK ( 2.88 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832585 OK ( 3.86 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762995 OK ( 0.74 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057248 OK ( 0.69 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241284 OK ( 0.29 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605731002 OK ( 1.40 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 0.64 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835353 OK ( 3.56 sec) CH_GV09_1.0.inp -4.43307760728118 OK ( 5.80 sec) H2O_GV09_1.0.inp -13.36025091212544 OK ( 6.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hole-funct (118 of 263) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-pol (125 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.38 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.40 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.29 sec) H2_curvy-1.inp -27.808687287775612 OK ( 1.15 sec) H2_curvy-2.inp -27.808687287775598 OK ( 3.05 sec) H2_curvy-3.inp -27.808687287775609 OK ( 1.33 sec) H2O-chebyshev-01.inp -32.574187281046811 OK ( 1.26 sec) H2O-ewindow-01.inp -17.178459065025766 OK ( 5.54 sec) H2O-dft-ecube.inp -51.496123149381333 OK ( 3.60 sec) H2O-dipole.inp 0.48621123 OK ( 2.32 sec) H2O-restart-write.inp -51.496123149381319 OK ( 2.41 sec) H2O-restart-read.inp -51.496123418414058 OK ( 1.13 sec) H2O-restart-read-curvy.inp -51.496124073690730 OK ( 1.49 sec) H2O-curvy-prop.inp -17.163926787927689 OK ( 2.60 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.30 sec) H2O-dftb-tc2-2.inp -65.156509348964889 OK ( 0.32 sec) ch4_DIIS-TRS4.inp -7.995026750654193 OK ( 0.56 sec) cho_DIIS-TRS4.inp -22.137028020221308 OK ( 1.18 sec) C_TRS4.inp -5.308370869730853 OK ( 3.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dm-ls-scf-3 (117 of 263) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-6 (126 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833873944 OK ( 5.59 sec) cu2cl6_m3_std.inp -169.43148332813215 OK ( 5.68 sec) cu2cl6_m1_clp6cud9.inp -183.98920658851054 OK ( 5.93 sec) cu2cl6_m3_clp6cud9.inp -183.76051965977132 OK ( 5.72 sec) o2.inp -31.67129696554556 OK ( 7.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-bs (121 of 263) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ps-implicit-1-2 (127 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.49 sec) MC_QS_restart.inp -51.34909000 OK ( 1.75 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.28 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.45 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.13 sec) canonical.inp 0.55333815 OK ( 0.16 sec) canonical_bias.inp 0.38566238 OK ( 0.52 sec) virial.inp -.723498E+03 OK ( 0.74 sec) hmc.inp -2.49775342 OK ( 11.93 sec) MC_QS_cluster.inp -123.50714373284490 OK ( 18.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/MC/regtest (119 of 263) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest-2-1 (128 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641286728 OK ( 5.42 sec) Si_bulk8-2.inp -31.297821641252920 OK ( 5.70 sec) Si_bulk8-3.inp -31.297821641276510 OK ( 5.09 sec) Si_bulk8-4.inp -31.297821641252938 OK ( 5.34 sec) Si_bulk8-5.inp -31.297821639133417 OK ( 5.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dft-filtermat (122 of 263) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dft-vdw-corr-2 (129 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.01 sec) O2.inp -23.350344185743420 OK ( 1.97 sec) H2O-3.inp -23.374149178307547 OK ( 8.43 sec) N3-rp_colvar.inp -270.215634431173953 OK ( 7.79 sec) Periclase.inp -44.998481897028796 OK ( 2.99 sec) Periclase_2.inp -42.823082240130134 OK ( 6.96 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 2.98 sec) LM-KSDO.inp -5270.28169316253752 OK ( 3.87 sec) LM-KSDO-D.inp -5270.37710158088612 OK ( 5.61 sec) SiO2.inp -2190.75485604267806 OK ( 6.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest-3-2 (120 of 263) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sparsity (130 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400333 OK ( 2.52 sec) si8_broy_kry.inp -31.06534449815071 OK ( 4.65 sec) si8_broy_kry_r.inp -31.06537126808586 OK ( 9.68 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 2.96 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 3.01 sec) si8_broy_lsd.inp -31.14863007679921 OK ( 3.77 sec) md-01.inp -0.116386167897E+01 OK ( 4.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-7 (124 of 263) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-admm-2 (131 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797673 OK ( 5.04 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672589 OK ( 4.93 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209138 OK ( 5.58 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230162 OK ( 1.10 sec) Ar_neumann.inp -21.07453252008635 OK ( 9.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ps-implicit-1-2 (127 of 263) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-double-hybrid-2 (132 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.78 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.66 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.49 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.87 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.76 sec) c2h2_list-1.inp 0.287924E+03 OK ( 3.56 sec) no_list-1.inp 0.105739E+04 OK ( 5.01 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.42 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.88 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.88 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.52 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.27 sec) o2-gapw-uks-restart-1.inp 0.754484E+03 OK ( 6.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nmr-4 (123 of 263) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest (133 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.08 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 9.97 sec) deca_cg.inp -0.710872118265617 OK ( 0.31 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 ( 0.07 sec) nacl_cg.inp -160.303854183954741 OK ( 1.65 sec) nacl_sc.inp -160.303854183864075 OK ( 2.69 sec) quartz_cg.inp 0.110910625643E+02 OK ( 11.24 sec) quartz_sc.inp 0.110910625668E+02 OK ( 12.85 sec) flibe.inp -0.117512040363E+01 OK ( 0.12 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.03 sec) fli_small3.inp -0.204261021617205 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-pol (125 of 263) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dm-ls-scf-1 (134 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508284 OK ( 4.83 sec) H2O_DSD-BLYP.inp -76.311305833142654 OK ( 4.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-double-hybrid-2 (132 of 263) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-admm-dm (135 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 0.96 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 0.59 sec) JAC_distr.inp -0.123353543684E+03 OK ( 12.31 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.29 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.12 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.77 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.44 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.42 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.53 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.17 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.10 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.65 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.57 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.60 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 0.58 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 0.68 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 0.61 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 0.66 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 0.60 sec) cubane_15.inp 0.1143720633 OK ( 0.30 sec) cubane_0.inp 0.1143720633 OK ( 0.31 sec) cf_genpot_debug.inp - OK ( 0.24 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 0.99 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 0.58 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.48 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.07 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.08 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.09 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.34 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.34 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.27 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.30 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-6 (126 of 263) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-md-extrap (136 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587663 OK ( 1.02 sec) Ar-ref-2.inp -42.09263109461521 OK ( 1.17 sec) Ar-ref-3.inp -42.11488990470015 OK ( 5.89 sec) Ar-ref-4.inp -42.28547136845753 OK ( 7.04 sec) Ar-ref-5.inp -42.11488990470018 OK ( 3.10 sec) Ar-ref-6.inp -42.28547136845756 OK ( 3.60 sec) Ar-ref-7.inp -42.28547136845754 OK ( 3.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sparsity (130 of 263) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-double-hybrid-3 (137 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287974 OK ( 5.13 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371465 OK ( 5.42 sec) CH3-BP-CAUCHY.inp -7.36936246287975 OK ( 4.86 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371465 OK ( 5.41 sec) CH4-BP-MO_DIAG.inp -8.07859057522769 OK ( 3.22 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522769 OK ( 3.05 sec) CH4-BP-NONE.inp -8.07630758920454 OK ( 2.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-admm-2 (131 of 263) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ps-implicit-2-3 (138 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.40 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.29 sec) dftd3_t6.inp -84.2986351038 OK ( 2.43 sec) dftd3_t7.inp -84.2986244998 OK ( 2.80 sec) dftd3_t8.inp -0.00115782786021 OK ( 3.98 sec) dftd3_t9.inp -0.00115772641844 OK ( 1.58 sec) dftd3_t10.inp -0.00117296325816 OK ( 1.54 sec) dftd3_t11.inp -84.2986400085 OK ( 2.69 sec) dftd3_t12.inp -0.00117296325816 OK ( 1.44 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.48 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.42 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.47 sec) argon-vdW-DF1.inp -85.04054534692189 OK ( 0.82 sec) argon-vdW-DF2.inp -85.20254545254936 OK ( 0.90 sec) argon-vdW-DF-cx.inp -84.54205188165837 OK ( 1.03 sec) argon-vdW-DF1-C09.inp -84.50117957603346 OK ( 0.95 sec) argon-vdW-DF-optB88.inp -84.83650261177452 OK ( 1.62 sec) argon-vdW-DF-optPBE.inp -84.83934531955921 OK ( 1.52 sec) argon-vdW-DF2-b86r.inp -84.62927314675952 OK ( 1.03 sec) argon-vdW-DF-cx0p.inp -42.30331559084073 OK ( 11.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dft-vdw-corr-2 (129 of 263) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-2-2 (139 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.07 sec) c2h4.inp -311.78373390456755 OK ( 0.08 sec) ch2o.inp -475.58698781898659 OK ( 0.11 sec) ch4.inp -180.05471494670994 OK ( 0.06 sec) ch4-restart.inp -180.05471494670982 OK ( 0.04 sec) h2o.inp -348.56201315272006 OK ( 0.29 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.45 sec) h2op.inp -325.35457974557698 OK ( 0.12 sec) hcn.inp -346.49686119222844 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.29 sec) nh4.inp -256.98965446201589 OK ( 0.15 sec) st.inp -2068.33296097919538 OK ( 0.82 sec) ch4-ot.inp -180.05385433113008 OK ( 0.26 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 6.07 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.39 sec) NO2-ROKS.inp -746.41195758854030 OK ( 0.42 sec) hf_z.inp -499.28113628477740 OK ( 0.37 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.34 sec) H2O-PDDG.inp -327.87747718063753 OK ( 0.07 sec) b2h6_pm6.inp -191.26932146375492 OK ( 0.28 sec) ch2o_pm6.inp -440.23051289700760 OK ( 0.22 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.23 sec) md.inp -233.396761017515018 OK ( 1.65 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 0.51 sec) hcl.inp -279.22122951626670 OK ( 3.99 sec) hcl_ot.inp -279.22471953340005 OK ( 11.87 sec) hcl_z.inp -279.21403016786411 OK ( 4.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest-2-1 (128 of 263) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-epr-1 (140 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320111 OK ( 4.88 sec) CH3_B2PLYP_allelec.inp -39.834792818663999 OK ( 10.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-double-hybrid-3 (137 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-4 (141 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055038381 OK ( 0.84 sec) H2-big-2.inp -27.808422055525483 OK ( 0.78 sec) H2-big-3.inp -27.808586398677381 OK ( 0.81 sec) H2-big-4.inp -27.808505168772410 OK ( 0.86 sec) H2-big-5.inp -18.233645147452187 OK ( 0.42 sec) H2-big-6.inp -18.233645147452187 OK ( 0.37 sec) H2-big-7.inp -27.808422055038381 OK ( 1.61 sec) H2-big-8.inp -27.808422055038381 OK ( 1.49 sec) H2-big-9.inp -27.808395635728719 OK ( 0.83 sec) H2-big-10.inp -27.861568152658339 OK ( 3.37 sec) H2-big-11.inp -27.861591161881069 OK ( 6.67 sec) H2-big-12.inp -27.808422055038381 OK ( 0.91 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 1.21 sec) H2-big-nimages.inp -27.808422055038395 OK ( 0.94 sec) H2O-32-dftb-ls-2.inp -32.574187281046811 OK ( 0.30 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.08 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dm-ls-scf-1 (134 of 263) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-3 (142 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922022185 OK ( 1.05 sec) extrap-2.inp -34.29743946996199 OK ( 1.15 sec) extrap-3.inp -34.29743946992691 OK ( 1.08 sec) extrap-4.inp -23.96815293124103 OK ( 1.20 sec) extrap-5.inp -34.29743946992981 OK ( 1.00 sec) extrap-6.inp -34.29743970376058 OK ( 1.01 sec) extrap-7.inp -24.76638357918980 OK ( 1.24 sec) extrap-8.inp -34.29743792263459 OK ( 0.90 sec) extrap-9.inp -34.29743942805169 OK ( 1.31 sec) extrap-10.inp -34.29743946992686 OK ( 1.13 sec) extrap-1-far.inp -34.03789069166115 OK ( 1.04 sec) extrap-2-far.inp -34.03789067208683 OK ( 1.01 sec) extrap-3-far.inp -34.03789067213853 OK ( 1.01 sec) extrap-4-far.inp -34.03789067214976 OK ( 0.90 sec) extrap-5-far.inp -34.03789067213851 OK ( 0.91 sec) extrap-6-far.inp -34.03789055570329 OK ( 0.92 sec) extrap-7-far.inp -34.03789064672500 OK ( 1.06 sec) extrap-8-far.inp -34.03789067213776 OK ( 1.06 sec) extrap-9-far.inp -34.03789088339527 OK ( 1.43 sec) extrap-10-far.inp -34.03789067213852 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-md-extrap (136 of 263) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hybrid-3 (143 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523579 OK ( 5.78 sec) CH3-BP-NONE_DM.inp -7.36784986947977 OK ( 5.10 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149081 OK ( 5.54 sec) CH4-BP-NONE_DM.inp -8.07630758920472 OK ( 3.42 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364826 OK ( 3.51 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825751 OK ( 2.91 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554871 OK ( 3.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-admm-dm (135 of 263) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-excl-R (144 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.05 sec) c2h4.inp -311.78373390456755 OK ( 0.06 sec) ch2o.inp -475.58698781898789 OK ( 0.12 sec) ch4.inp -180.05471494670994 OK ( 0.06 sec) ch4-restart.inp -180.05471494670982 OK ( 0.03 sec) h2o.inp -348.56201315272000 OK ( 0.23 sec) h2o_lsd.inp -348.56201315083581 OK ( 0.36 sec) h2op.inp -325.35457974557698 OK ( 0.12 sec) hcn.inp -346.49686119222844 OK ( 0.07 sec) hf.inp -499.98506659307844 OK ( 0.28 sec) nh4.inp -256.98965446201606 OK ( 0.14 sec) st.inp -2068.33296097969014 OK ( 0.70 sec) ch4-ot.inp -180.05385433113008 OK ( 0.27 sec) h2o_lsd-ot.inp -348.56201309940309 OK ( 6.24 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509761 OK ( 0.50 sec) NO2-ROKS.inp -746.41195754911723 OK ( 0.44 sec) c2h4_rm1.inp -306.76506723638983 OK ( 0.07 sec) h2op_2.inp -329.25843416751542 OK ( 1.21 sec) h2po4.inp -2630.34613336913253 OK ( 3.69 sec) geom.inp -5484.98115383713321 OK ( 4.81 sec) b2h6_pm6.inp -191.26932146375404 OK ( 0.25 sec) ch2o_pm6.inp -440.23051289700595 OK ( 0.24 sec) hcn_pm6.inp -314.52868313880725 OK ( 0.21 sec) H2O-MNDOD.inp -351.41062850631846 OK ( 0.37 sec) hcl.inp -277.98253318495534 OK ( 0.09 sec) brcl.inp -421.70439235613497 OK ( 0.13 sec) sih_x.inp -96.26092844300445 OK ( 0.09 sec) sih_y.inp -96.26092844300443 OK ( 0.10 sec) tio.inp -349.24954119989440 OK ( 0.13 sec) tio_noheader.inp -349.24954119989440 OK ( 0.10 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.07 sec) h2o_gks.inp -312.50238362395947 OK ( 0.07 sec) h2o_gks_p.inp -312.50255232278516 OK ( 1.45 sec) h2o_gks_e.inp -312.28506268669253 OK ( 1.10 sec) ice-ewald-mol.inp -2502.02061965270286 OK ( 0.43 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.45 sec) ice-ewald-r_cut.inp -2502.01852258319104 OK ( 0.39 sec) dimer_atprop.inp -697.08211512093089 OK ( 1.36 sec) h2o_vib.inp 1922.908914 OK ( 2.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest (133 of 263) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-3 (145 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134863 OK ( 16.24 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042299 OK ( 8.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ps-implicit-2-3 (138 of 263) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-excl-G (146 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842983 OK ( 3.17 sec) H2O-meta.inp -17.16168353866057 OK ( 3.12 sec) H2O-meta_res0.inp -17.16173774136890 OK ( 1.29 sec) H2O-meta_res1.inp -17.16200759021130 OK ( 0.85 sec) H2O-meta_res2.inp -17.16019189141383 OK ( 2.13 sec) H2O-meta_res3.inp -17.16211383662707 OK ( 2.06 sec) H2O-tpss.inp -34.47564039700902 OK ( 1.15 sec) H2O-tpss_new.inp -34.47564039700902 OK ( 1.20 sec) farming.inp - OK ( 2.50 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 3.11 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 1.73 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-2-2 (139 of 263) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/ATOM/regtest-2 (147 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.30 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.12 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.67 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 6.79 sec) H2Om.inp -75.90112324269150 OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-epr-1 (140 of 263) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-lrigpw (148 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223284 OK ( 4.20 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401848 OK ( 2.21 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312664 OK ( 2.19 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702222 OK ( 4.38 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245518817 OK ( 1.89 sec) Li-hybrid-MCY3.inp -7.46323602712928 OK ( 7.06 sec) Ne-hybrid-MCY3.inp -128.86159937470981 OK ( 2.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hybrid-3 (143 of 263) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-lrigpw-2 (149 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.12 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.26 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.14 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.44 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.17 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.24 sec) al2o3.inp -0.281494799779E+03 OK ( 0.48 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.45 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.41 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.38 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.44 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.43 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.27 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.32 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.25 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.56 sec) NaCl.inp -0.754271873807E+02 OK ( 0.33 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.27 sec) water_2_TS.inp -0.0007023080 OK ( 1.66 sec) water_2_TS_CG.inp -0.0034700359 OK ( 4.06 sec) argon.inp -0.0001787063 OK ( 1.70 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.34 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.41 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.41 sec) agpt.inp -0.292077327941E+01 OK ( 0.70 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.12 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.03 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-3 (142 of 263) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-admm-3 (150 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.14 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.67 sec) nh3-meta-ref.inp - OK ( 0.44 sec) nh3-meta-ref2.inp - OK ( 0.14 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.63 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.70 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.85 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.72 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.61 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.84 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.60 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.10 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.26 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.33 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.29 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.32 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.07 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.29 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.26 sec) loop.inp -0.110975214201E+01 OK ( 0.33 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.15 sec) cyhex.inp 0.334467445119E-01 OK ( 0.17 sec) cycbut.inp 0.146699955633E+00 OK ( 0.21 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.11 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.09 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.12 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.12 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.64 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.25 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.51 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.30 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.27 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.18 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.64 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.59 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.17 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.10 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.58 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.60 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 0.60 sec) nh3-meta-walks_2r.inp 0.146633526511E-01 OK ( 0.51 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.16 sec) lewis.inp -25.423499443424976 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-4 (141 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-3 (151 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137120 OK ( 0.48 sec) C4H10-qmmm-gauss-1.inp -27.99615935897754 OK ( 0.36 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.57 sec) C4H10-qmmm-gauss-3.inp -16.28646466174754 OK ( 0.96 sec) C4H10-qmmm-gauss-4.inp -14.20640099562748 OK ( 1.04 sec) C4H10-qmmm-gauss-5.inp -14.20640099562797 OK ( 1.01 sec) C4H10-qmmm-gauss-6.inp -14.20640099562795 OK ( 0.99 sec) C4H10-qmmm-gauss-7.inp -14.93841856837050 OK ( 0.90 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.53 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.58 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.08 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.26 sec) sio2-qmmm-gauss-1.inp -487.25602648637425 OK ( 1.16 sec) sio2-qmmm-gauss-2.inp -487.31898448590937 OK ( 1.11 sec) sio2-qmmm-gauss-3.inp -488.02714102072395 OK ( 0.67 sec) constr.inp -28.2314151411 OK ( 2.24 sec) C4H10-qmmm-gauss-12.inp -14.20640099562827 OK ( 1.00 sec) constr_hb_mm.inp -30.72831524249761 OK ( 1.65 sec) constr_hb_qm.inp -30.55019251858340 OK ( 1.73 sec) water_3_dist.inp -0.171314409828E+02 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-3 (145 of 263) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gw-cubic (152 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535281 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-excl-R (144 of 263) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-double-hybrid-1 (153 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.18 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.17 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.17 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-excl-G (146 of 263) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mp2-4 (154 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.28 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 ( 0.04 sec) He_4.inp -1.344280962964 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.11 sec) F_2.inp -24.171954774816 OK ( 0.09 sec) F_3.inp -24.171954774816 OK ( 0.11 sec) F_4.inp -23.517790822115 OK ( 0.08 sec) F_5.inp -23.437623684262 OK ( 0.06 sec) U.inp -25598.253318868788 OK ( 5.64 sec) Ru.inp -15.9518066199 OK ( 2.21 sec) Ru_basis.inp -15.951806619855 OK ( 0.05 sec) Ru_conf.inp -15.9897774741 OK ( 4.26 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.06 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.07 sec) atom_5.inp -0.462506882641 OK ( 0.05 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.04 sec) atom_c3.inp -0.460470116001 OK ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.02 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046113 OK ( 0.19 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 3762956.0638451953 OK ( 0.14 sec) slater_7.inp -2.8616551247 OK ( 0.77 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615443522 OK ( 0.25 sec) slater_10.inp -2.841058209720 OK ( 0.02 sec) Hg.inp -19601.624766751047 OK ( 2.81 sec) C.inp -37.799871796427 OK ( 0.24 sec) C_ADMM.inp -37.758721798836 OK ( 0.33 sec) C_tpss.inp -37.801438870459 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/ATOM/regtest-2 (147 of 263) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sym-3 (155 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346234187242 OK ( 5.71 sec) H2O_B2PLYP.inp -76.294872753305086 OK ( 4.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-double-hybrid-1 (153 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-6-4 (156 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198517 OK ( 3.15 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522769 OK ( 2.98 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105875 OK ( 3.27 sec) CH4-BP-CAUCHY.inp -8.07859057522769 OK ( 2.93 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105875 OK ( 3.52 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554871 OK ( 3.73 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003741328 OK ( 3.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-admm-3 (150 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/LIBTEST (157 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615062 OK ( 1.29 sec) HeH-cdft-state-1.inp 0.048406444528 OK ( 1.74 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 1.90 sec) HeH-mixed-cdft-1.inp 509.054275708157 OK ( 0.34 sec) HeH-mixed-cdft-2.inp 509.054275708159 OK ( 0.40 sec) HeH-mixed-cdft-3.inp 544.950180203872 OK ( 0.41 sec) HeH-mixed-cdft-11.inp 616.641603573669 OK ( 0.41 sec) HeH-mixed-cdft-4.inp -2.432588089626535 OK ( 0.50 sec) HeH-mixed-cdft-5.inp -2.432588089626535 OK ( 0.50 sec) HeH-mixed-cdft-6.inp -2.438344396867100 OK ( 1.84 sec) HeH-mixed-cdft-7.inp -2.438344396867099 OK ( 1.69 sec) HeH-mixed-cdft-12.inp -2.84548287253438 OK ( 0.46 sec) HeH-mixed-cdft-8.inp 509.054275708158 OK ( 0.59 sec) HeH-mixed-cdft-9.inp -2.432588089626533 OK ( 0.72 sec) HeH-mixed-cdft-10.inp -2.438344396868182 OK ( 2.30 sec) HeH-mixed-cdft-13.inp -2.84548287253438 OK ( 0.60 sec) HeH-mixed-cdft-14.inp -2.432588089626535 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-3 (151 of 263) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-5-vib (158 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731290692 OK ( 4.62 sec) H2_tz2p_lri_diag.inp -1.05776908392210 OK ( 1.70 sec) H2_tz2p_lri_ot.inp -1.10263848157953 OK ( 1.63 sec) O2_opt_lribas.inp 0.0001055025 OK ( 1.88 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 2.01 sec) O2_debug_ints.inp - OK ( 1.32 sec) H2O_lri_stress.inp -17.14960221355785 OK ( 1.44 sec) H2O_lri_inv_autoselect.inp -17.14529622380831 OK ( 0.64 sec) H2O_lri_shg.inp -10.25090613732913 OK ( 1.10 sec) H2O_lri_molopt.inp -17.16068951007453 OK ( 6.96 sec) H2O_lri_ppl.inp 0.00096169 OK ( 5.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-lrigpw (148 of 263) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hfx-stress (159 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557464070 OK ( 6.36 sec) H2O_ADMM_MP2.inp -17.098151921324767 OK ( 9.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mp2-4 (154 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-admm-1 (160 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599547952214 OK ( 5.71 sec) 2H2O_dpa_2.inp -34.38594662910049 OK ( 6.00 sec) 2H2O_dpa_3.inp -34.38555823113998 OK ( 6.46 sec) 2H2O_dpa_4.inp -34.32111673647100 OK ( 5.30 sec) 2H2O_dpa_5.inp -34.38555828439487 OK ( 9.10 sec) 2H2O_dpa_6.inp -34.32111672385915 OK ( 8.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-lrigpw-2 (149 of 263) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sym-4 (161 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664237 OK ( 0.99 sec) c8_broy.inp -43.77621008751488 OK ( 1.17 sec) c8_broy_gop.inp -44.22132785401364 OK ( 2.00 sec) c8_broy_gapw.inp -41.31719460954871 OK ( 1.56 sec) c8_broy_gapw_gop.inp -41.82739236901060 OK ( 3.62 sec) Ne_nlcc_md.inp -70.15254024270655 OK ( 3.45 sec) c8_broy_elpa.inp -43.77621008751552 OK ( 1.11 sec) Ne_GAPW_nlcc_md.inp -70.17028025545669 OK ( 2.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-6-4 (156 of 263) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sym-2 (162 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.10 sec) wat_freq_norot.inp 1736.710173 OK ( 0.10 sec) wat_freq_freeze.inp -37.593284 OK ( 0.09 sec) wat_mode_sel.inp - OK ( 0.09 sec) wat_mode_sel_range.inp - OK ( 0.08 sec) wat_md_vib_init.inp 165.644 OK ( 0.06 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.54 sec) N3dye_geoopt.inp 0.5616272352 OK ( 11.29 sec) N3dye_vib_bfgs.inp 1503.827883 OK ( 2.00 sec) N3dye_vib_bfgs2.inp 1721.151830 OK ( 0.75 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 0.85 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.73 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.23 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.74 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-5-vib (158 of 263) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gapw-3 (163 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 9.71 sec) ch3.inp 2.83902802E+01 OK ( 4.73 sec) ch4-admm.inp -7.10694505E+00 OK ( 6.97 sec) h2o.inp 1.26297506E+01 OK ( 3.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hfx-stress (159 of 263) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sym-5 (164 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.05 sec) c_27_Cementite.inp - OK ( 0.07 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.07 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.04 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 ( 0.05 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.05 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.04 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.06 sec) c_27_MgB2C2.inp - OK ( 0.13 sec) c_27_MgB4.inp - OK ( 0.07 sec) c_27_MnP.inp - OK ( 0.04 sec) c_27_MoPt2.inp - OK ( 0.03 sec) c_27_PbCl2.inp - OK ( 0.04 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.07 sec) c_27_Sb2S3.inp - OK ( 0.06 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.04 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.09 sec) c_27_TiS2.inp - OK ( 0.04 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.02 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.06 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.03 sec) c_28_Ga4Ni.inp - OK ( 0.06 sec) c_28_NH3.inp - OK ( 0.05 sec) c_28_NiSSb.inp - OK ( 0.04 sec) c_29_Al12W.inp - OK ( 0.04 sec) c_29_aN2.inp - OK ( 0.03 sec) c_29_BC8.inp - OK ( 0.03 sec) c_29_bixbyite.inp - OK ( 0.12 sec) c_29_SC16.inp - OK ( 0.04 sec) c_29_skutterudite.inp - OK ( 0.05 sec) c_2_aPu.inp - OK ( 0.06 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.02 sec) c_31_aMn.inp - OK ( 0.10 sec) c_31_AsCu3S4.inp - OK ( 0.03 sec) c_31_C3Pu2.inp - OK ( 0.06 sec) c_31_cl16.inp - OK ( 0.04 sec) c_31_Cu5Zn8.inp - OK ( 0.08 sec) c_31_Fe4C.inp - OK ( 0.03 sec) c_31_MgAgAs.inp - OK ( 0.08 sec) c_31_MgSnCu4.inp - OK ( 0.07 sec) c_31_SiF4.inp - OK ( 0.03 sec) c_31_sulvanite.inp - OK ( 0.04 sec) c_31_zincblende.inp - OK ( 0.04 sec) c_32_Ag2O.inp - OK ( 0.04 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sym-3 (155 of 263) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ri-laplace-mp2 (165 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/LIBTEST test_01.inp - OK ( 5.66 sec) test_02.inp - OK ( 0.88 sec) test_pw.inp - OK ( 0.16 sec) test_pw_02.inp - OK ( 0.04 sec) test_pw_03.inp - OK ( 0.02 sec) test_pw_04.inp - OK ( 5.99 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 1.55 sec) test_cp_fm_gemm_02.inp - OK ( 0.96 sec) eig.inp - OK ( 0.03 sec) dbcsr_mm_blas.inp - OK ( 0.04 sec) dbcsr_multistack.inp - OK ( 0.14 sec) dbcsr_types.inp - OK ( 0.12 sec) dbcsr_blocks_01.inp 20978908949.261909 OK ( 0.21 sec) dbcsr_blocks_02.inp 21229174127.238155 OK ( 0.18 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.16 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.18 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.17 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.09 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.10 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.12 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.10 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.08 sec) dbcsr_io_1.inp - OK ( 0.05 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.66 sec) test_eri_mme_accuracy.inp - OK ( 0.96 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.09 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.13 sec) test_eri_mme_performance.inp - OK ( 1.87 sec) test_minimax.inp - OK ( 0.72 sec) test_shg_integrals_01.inp - OK ( 1.60 sec) test_shg_integrals_02.inp - OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/LIBTEST (157 of 263) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-pexsi (166 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gapw-3 CO.inp -113.27555193628881 OK ( 2.11 sec) CO_xastpxhh.inp -103.60211898341181 OK ( 6.04 sec) CO_xastpval.inp -113.27555193676110 OK ( 0.58 sec) CO_xastpxhh_loclist.inp -89.94440214385689 OK ( 1.18 sec) CO_xes_core1homo0.inp -112.77416154443722 OK ( 2.98 sec) CO_xes_core0.5.inp -103.51266887220285 OK ( 5.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gapw-3 (163 of 263) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sym-1 (167 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287975 OK ( 4.79 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287975 OK ( 4.40 sec) CH3-BP-NONE.inp -7.36784986947977 OK ( 4.46 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172733 OK ( 4.79 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702648 OK ( 4.42 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348150 OK ( 6.89 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 5.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-admm-1 (160 of 263) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-rpa-cubic-scaling (168 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920481810 OK ( 5.71 sec) RI_laplace_MP2_CH3.inp -7.261764758834425 OK ( 6.25 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732492922 OK ( 6.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ri-laplace-mp2 (165 of 263) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-4-3 (169 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.12 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.10 sec) c_32_bcc.inp - OK ( 0.04 sec) c_32_bcristobalite.inp - OK ( 0.11 sec) c_32_Ca33Ge.inp - OK ( 0.13 sec) c_32_Ca7Ge.inp - OK ( 0.20 sec) c_32_causterite.inp - OK ( 0.11 sec) c_32_cferrite.inp - OK ( 0.58 sec) c_32_Cr23C6.inp - OK ( 0.40 sec) c_32_Cr3Si.inp - OK ( 0.05 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.15 sec) c_32_Cu3Au.inp - OK ( 0.04 sec) c_32_diamond.inp - OK ( 0.10 sec) c_32_F3W3C.inp - OK ( 0.19 sec) c_32_fcc.inp - OK ( 0.08 sec) c_32_ferrite.inp - OK ( 0.10 sec) c_32_fluorite.inp - OK ( 0.20 sec) c_32_Ga4Ni3.inp - OK ( 0.14 sec) c_32_hausterite.inp - OK ( 0.11 sec) c_32_Heusler.inp - OK ( 0.28 sec) c_32_hferrite16.inp - OK ( 0.08 sec) c_32_hferrite54.inp - OK ( 0.13 sec) c_32_La2O3.inp - OK ( 0.07 sec) c_32_NaCl.inp - OK ( 0.18 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.17 sec) c_32_Pt3O4.inp - OK ( 0.08 sec) c_32_Sb2Tl7.inp - OK ( 0.09 sec) c_32_Si34.inp - OK ( 0.15 sec) c_32_Si46.inp - OK ( 0.13 sec) c_32_spinel.inp - OK ( 0.20 sec) c_32_UB12.inp - OK ( 0.16 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.03 sec) c_5_AgAuTe4.inp - OK ( 0.03 sec) c_5_AlCl3.inp - OK ( 0.03 sec) c_5_AsCu3S4.inp - OK ( 0.05 sec) c_5_aSe.inp - OK ( 0.08 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.07 sec) c_5_Au5Mn2.inp - OK ( 0.03 sec) c_5_AuTe2.inp - OK ( 0.05 sec) c_5_B2Pd5.inp - OK ( 0.06 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 ( 0.08 sec) c_5_GeS2.inp - OK ( 0.04 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.04 sec) c_5_NiTi.inp - OK ( 0.03 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.23 sec) c_5_PdSn2.inp - OK ( 0.04 sec) c_5_Pu.inp - OK ( 0.04 sec) c_5_ZrO2.inp - OK ( 0.04 sec) c_7_AgZn.inp - OK ( 0.04 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.05 sec) c_7_FeTiO3.inp - OK ( 0.04 sec) c_7_PdAl.inp - OK ( 0.08 sec) c_8_AlF3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sym-4 (161 of 263) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-1-2 (170 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.04 sec) c_17_rutile.inp - OK ( 0.03 sec) c_17_sCrFe.inp - OK ( 0.11 sec) c_17_SeTl.inp - OK ( 0.04 sec) c_17_Si2U3.inp - OK ( 0.03 sec) c_17_SiU3.inp - OK ( 0.03 sec) c_17_TCC.inp - OK ( 0.04 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.06 sec) c_17_zircon.inp - OK ( 0.05 sec) c_1_AsKSe2.inp - OK ( 0.03 sec) c_1_FeS2.inp - OK ( 0.05 sec) c_21_bainite.inp - OK ( 0.03 sec) c_21_bquartz.inp - OK ( 0.04 sec) c_21_CrSi2.inp - OK ( 0.03 sec) c_21_Mg2Ni.inp - OK ( 0.04 sec) c_22_Al5C3N.inp - OK ( 0.06 sec) c_22_bgraphite.inp - OK ( 0.03 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.04 sec) c_22_moissanite6.inp - OK ( 0.04 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.05 sec) c_23_Fe2P.inp - OK ( 0.05 sec) c_23_KAgCN2.inp - OK ( 0.06 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.05 sec) c_24_AlCCr2.inp - OK ( 0.05 sec) c_24_AlN3Ti4.inp - OK ( 0.07 sec) c_24_AsTi.inp - OK ( 0.04 sec) c_24_BNk.inp - OK ( 0.04 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.02 sec) c_24_CMo.inp - OK ( 0.06 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.03 sec) c_24_Cu2Te.inp - OK ( 0.02 sec) c_24_CuS.inp - OK ( 0.05 sec) c_24_graphite.inp - OK ( 0.04 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.04 sec) c_24_lavesC14.inp - OK ( 0.04 sec) c_24_lavesC36.inp - OK ( 0.07 sec) c_24_Li3N.inp - OK ( 0.03 sec) c_24_LiBC.inp - OK ( 0.05 sec) c_24_londsalite.inp - OK ( 0.04 sec) c_24_MoS2.inp - OK ( 0.04 sec) c_24_Na3As.inp - OK ( 0.04 sec) c_24_Ni3Sn.inp - OK ( 0.04 sec) c_24_NiAs.inp - OK ( 0.02 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.05 sec) c_24_W2B5.inp - OK ( 0.08 sec) c_25_AgAuSe.inp - OK ( 0.03 sec) c_25_AlPS4.inp - OK ( 0.03 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 ( 0.06 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.15 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sym-2 (162 of 263) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-1-3 (171 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 4.32 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 4.88 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 5.26 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 5.85 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 8.20 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005379411 OK ( 5.85 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644231588 OK ( 5.03 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 10.68 sec) G0W0_OH_PBE.inp 11.80 OK ( 7.69 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 2.47 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 7.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gw-cubic (152 of 263) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-rtp-2 (172 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.03 sec) c_8_Fe2P.inp - OK ( 0.04 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.02 sec) c_9_LiNbO3.inp - OK ( 0.05 sec) c_9_moissanite.inp - OK ( 0.05 sec) c_9_NiS.inp - OK ( 0.03 sec) c_s24_CrCl3.inp - OK ( 0.05 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.01 sec) G_C2v.inp - OK ( 0.01 sec) G_C3h.inp - OK ( 0.02 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.01 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.01 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.02 sec) G_C8.inp - OK ( 0.02 sec) G_C8v.inp - OK ( 0.01 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.01 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 ( 0.01 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.01 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.01 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.01 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.01 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.04 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.01 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sym-5 (164 of 263) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-6-3 (173 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615062 OK ( 1.20 sec) HeH-cdft-newton-fd1.inp -2.432124886038663 OK ( 4.24 sec) HeH-cdft-md-newton-1-1.inp -2.438122049311600 OK ( 2.43 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661488068 OK ( 2.60 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661487260 OK ( 2.77 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301821 OK ( 3.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-4-3 (169 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-15 (174 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137074846 OK ( 2.74 sec) si8_lsd_broy_wc_list.inp 992.1693045837 OK ( 2.78 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823924 OK ( 2.80 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 2.52 sec) c8_kerker.inp -44.11857062837844 OK ( 0.65 sec) c8_pmix.inp -43.56688833744338 OK ( 0.66 sec) c8_pmix_gapw.inp -41.11266625407827 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-6-3 (173 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hybrid-2 (175 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.05 sec) c_10_Al3Ni2.inp - OK ( 0.03 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.03 sec) c_10_bB.inp - OK ( 0.48 sec) c_10_Bi2Te3.inp - OK ( 0.02 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 ( 0.05 sec) c_10_H3Ho.inp - OK ( 0.08 sec) c_10_hgraphite.inp - OK ( 0.02 sec) c_10_LiNbO3.inp - OK ( 0.04 sec) c_10_Mo2B5.inp - OK ( 0.05 sec) c_10_omega.inp - OK ( 0.03 sec) c_10_WC.inp - OK ( 0.03 sec) c_12_Al2CdS4.inp - OK ( 0.04 sec) c_12_BPO4.inp - OK ( 0.04 sec) c_13_MoNi4.inp - OK ( 0.03 sec) c_13_PdS.inp - OK ( 0.04 sec) c_13_Te4Ti5.inp - OK ( 0.03 sec) c_14_cristaobalite.inp - OK ( 0.04 sec) c_14_keatite.inp - OK ( 0.07 sec) c_14_ST12.inp - OK ( 0.04 sec) c_15_BaS3.inp - OK ( 0.03 sec) c_15_chalcopyrite.inp - OK ( 0.04 sec) c_15_PZT.inp - OK ( 0.03 sec) c_15_stannite.inp - OK ( 0.04 sec) c_17_Al2Cu.inp - OK ( 0.03 sec) c_17_Al3Ti.inp - OK ( 0.04 sec) c_17_Al3Zr.inp - OK ( 0.04 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.04 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.05 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.19 sec) c_17_bBeO.inp - OK ( 0.04 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.02 sec) c_17_bU.inp - OK ( 0.06 sec) c_17_Cu2Sb.inp - OK ( 0.03 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.04 sec) c_17_gCuTi.inp - OK ( 0.03 sec) c_17_HoCoGa5.inp - OK ( 0.04 sec) c_17_In2S3.inp - OK ( 0.08 sec) c_17_In.inp - OK ( 0.03 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 ( 0.03 sec) c_17_N2.inp - OK ( 0.02 sec) c_17_NbNi8.inp - OK ( 0.04 sec) c_17_NbP.inp - OK ( 0.04 sec) c_17_PbO.inp - OK ( 0.02 sec) c_17_PPr4.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sym-1 (167 of 263) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dm-ls-scf-2 (176 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 0.54 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 0.56 sec) water_3_dist.inp -0.146090953012E-03 OK ( 0.54 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.21 sec) water_hbonds_dist.inp 0.757996144599E-04 OK ( 0.54 sec) ethene.inp 0.300193181240E-02 OK ( 0.33 sec) butane.inp 0.465913117368E-01 OK ( 0.81 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.02 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.35 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.48 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.33 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.30 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.29 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.26 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.19 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.12 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.29 sec) h2po4.inp -0.793833783008E+01 OK ( 0.50 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.47 sec) multi_frag.inp -0.417322869047E+01 OK ( 2.83 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 1.97 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.15 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.11 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.14 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-1-2 (170 of 263) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-4-2 (177 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.31 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.57 sec) H+.inp 0.016349647995117 OK ( 0.25 sec) ef.inp 0.000237442973528 OK ( 0.01 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.18 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.08 sec) multipole_charge.inp -15.287642442896628 OK ( 0.04 sec) multipole_charge_check.inp -15.287641646632423 OK ( 0.04 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603410 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.88 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.28 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.36 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717490 OK ( 1.83 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.76 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.50 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 2.59 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104959 OK ( 2.45 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.21 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.11 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-1-3 (171 of 263) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/DFTB/regtest-nonscc (178 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 0.96 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.48 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 0.99 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.92 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.91 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 0.99 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.59 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 0.97 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.46 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.40 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 1.92 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 1.87 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 1.79 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 0.87 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701469542 OK ( 3.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-rtp-2 (172 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-2 (179 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733577341060 OK ( 7.49 sec) test_pexsi.inp -103.006481136742252 OK ( 4.02 sec) test_entropic_pexsi.inp -31.161826984885149 OK ( 11.82 sec) rho_mixing_pexsi.inp -43.839713739186109 OK ( 19.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-pexsi (166 of 263) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest-4 (180 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615062 OK ( 1.28 sec) HeH-cdft-newton-fd1backward.inp -2.80099212134299 OK ( 1.23 sec) HeH-cdft-newton-fd2.inp -2.71319871155651 OK ( 1.49 sec) HeH-cdft-newton-fd1central.inp -2.76357563563697 OK ( 1.41 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852889173561 OK ( 4.17 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516497 OK ( 0.88 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831932769 OK ( 5.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-4-2 (177 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nmr-5 (181 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581141 OK ( 2.29 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728218 OK ( 3.23 sec) CH3-hybrid-handh-lsd.inp -39.50416074421292 OK ( 2.79 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535484 OK ( 2.80 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303131 OK ( 2.71 sec) NE-hybrid-HSE03-lda.inp -128.91384797313992 OK ( 2.53 sec) NE-hybrid-HSE06-lda.inp -128.80112152310471 OK ( 2.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hybrid-2 (175 of 263) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 0.39 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 1.25 sec) ace_ala_nme_pm6_02.inp -67.527159993653186 OK ( 1.39 sec) ace_ala_nme_pm6_03.inp -67.527159993653186 OK ( 1.25 sec) ace_ala_nme_pm6_04.inp -67.527160019356870 OK ( 0.80 sec) ace_ala_nme_pm6_05.inp -67.527160019356870 OK ( 0.81 sec) ace_ala_nme_pm6_06.inp -67.527160019356870 OK ( 0.92 sec) ace_ala_nme_pm6_07.inp -67.527159822622707 OK ( 1.10 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 1.20 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 1.30 sec) ace_ala_nme_pm6_10.inp -67.527164714464789 OK ( 0.84 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 0.87 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 1.03 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.27 sec) H2O-32-dftb-ls-5.inp -65.156508922082011 OK ( 0.35 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dm-ls-scf-2 (176 of 263) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-shell-pol (182 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-stress (183 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.09 sec) ch2o-2.inp -5.82159061359820 OK ( 0.15 sec) ch2o-3.inp -5.81373413468792 OK ( 0.13 sec) ch2o-r.inp -5.81373413468792 OK ( 0.18 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.04 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969308 OK ( 0.14 sec) h2o-32_1.inp -131.08636939008778 OK ( 0.44 sec) h2o-32_2.inp -131.07999691054360 OK ( 0.52 sec) h2o-32_3.inp -131.07520911566408 OK ( 0.35 sec) h2o-32_4.inp -131.07520911521178 OK ( 2.40 sec) MoS.inp -2.99616182900092 OK ( 0.25 sec) n2.inp -4.86560729572791 OK ( 0.77 sec) s2.inp -4.83731808711857 OK ( 0.19 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.07 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.22 sec) h2o-32_atprop.inp -131.08636939008778 OK ( 0.56 sec) co2_1.inp -8.55586246566686 OK ( 0.07 sec) co2_2.inp -8.55586246566686 OK ( 0.05 sec) co2_3.inp -8.55586246566686 OK ( 0.07 sec) si_kp1.inp -10.06358203475392 OK ( 0.97 sec) si_kp2.inp - OK ( 5.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/DFTB/regtest-nonscc (178 of 263) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hirshfeld (184 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.25 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.24 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.26 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.07 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.08 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.09 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.08 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.09 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.22 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.08 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.29 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.10 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.10 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.21 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.48 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.38 sec) sod.inp 0.119421504330E+02 OK ( 0.18 sec) sod2.inp 0.119421504330E+02 OK ( 0.19 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.75 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.74 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.30 sec) H2O-ST_debug.inp 0.0000019780 OK ( 2.19 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.32 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.36 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 2.08 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 2.04 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-2 (179 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-image (185 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.29 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.28 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.32 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.27 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.33 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.34 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.25 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.35 sec) fixed_points.inp 17.200199874623529 OK ( 0.02 sec) mtd_test0.inp -0.752844452898E-02 OK ( 5.52 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 5.76 sec) mtd_test0_cuthill.inp -0.876148635174E-02 OK ( 6.89 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 6.42 sec) mtd_test0_cuthillslow.inp -0.980794744894E-02 OK ( 7.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-15 (174 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/NEB/regtest-4 (186 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest-4 4ring1.inp -596.99320468506198 OK ( 2.12 sec) 4ring2.inp -596.99253704312628 OK ( 2.30 sec) 5ring1.inp -747.21035426294372 OK ( 2.14 sec) 5ring2.inp -747.21035426294452 OK ( 2.10 sec) 5ring3.inp -747.20965558443618 OK ( 2.49 sec) 6ring1.inp -896.90110401255708 OK ( 2.34 sec) 6ring2.inp -896.90118006227090 OK ( 2.10 sec) 6ring3.inp -896.90058084917496 OK ( 2.36 sec) 6ring4.inp -896.90057395767053 OK ( 1.98 sec) 6ring5.inp -896.90289382793264 OK ( 2.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest-4 (180 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-meta (187 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429563577 OK ( 7.11 sec) input_shell.inp -178.836492433084970 OK ( 6.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-shell-pol (182 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mp2-2 (188 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432163E-02 OK ( 1.55 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 2.77 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 2.18 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 4.19 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-stress (183 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ot-refine-2 (189 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976306 OK ( 2.75 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976307 OK ( 2.93 sec) Cu-H2-qmmm-image-2.inp -1.15440438005042 OK ( 2.82 sec) Cu-H2-qmmm-image-3.inp -1.11673069976341 OK ( 4.36 sec) Cu-H2-qmmm-image-4.inp -1.11520145054553 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-image (185 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-2-1 (190 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519599 OK ( 0.36 sec) htest_2.inp -17.14603641519600 OK ( 0.35 sec) htest_3.inp -17.14603641519600 OK ( 0.37 sec) htest_4.inp -17.14603641519600 OK ( 0.36 sec) htest_5.inp -17.14603641519600 OK ( 0.37 sec) htest_6.inp -17.14603641519600 OK ( 0.57 sec) htest_7.inp -17.13771713041178 OK ( 0.41 sec) htest_8.inp -17.13771713041178 OK ( 0.42 sec) htest_9.inp -17.13771713041178 OK ( 0.69 sec) hlsd_1.inp -16.81101156813313 OK ( 0.57 sec) hlsd_2.inp -16.81101156813313 OK ( 0.90 sec) hlsd_3.inp -16.81101156813312 OK ( 0.58 sec) hlsd_4.inp -16.81101156813313 OK ( 0.56 sec) hlsd_5.inp -16.81101156813313 OK ( 0.82 sec) hlsd_6.inp -16.80070757658132 OK ( 0.72 sec) hlsd_7.inp -16.80070757658132 OK ( 0.78 sec) hlsd_8.inp -16.80070757658132 OK ( 1.11 sec) hlsd_9.inp -16.80070757658132 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hirshfeld (184 of 263) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dft-vdw-corr-1 (191 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.45 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.16 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.73 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 6.64 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 6.68 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 4.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nmr-5 (181 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/DFTB/regtest (192 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260903 OK ( 1.99 sec) 2gly_IT-NEB-CV.inp -1.78745287551548 OK ( 3.46 sec) 2gly_IT-NEB-CV-res.inp -1.79824935548483 OK ( 1.18 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294989600 OK ( 4.95 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84508056685632 OK ( 4.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/NEB/regtest-4 (186 of 263) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/xTB/regtest (193 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 12.86 sec) acid_water_meta.inp -79.84585655597046 OK ( 2.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-meta (187 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-9 (194 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669215 OK ( 0.26 sec) h2o_ot_chol_diis_1.inp -17.13847256795213 OK ( 0.29 sec) h2o_ot_lwdn_1.inp -17.09607220197870 OK ( 0.22 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 0.26 sec) o2_ot_chol_1.inp -31.70785812513002 OK ( 0.33 sec) o2_ot_chol_diis_1.inp -31.82229826058754 OK ( 0.36 sec) o2_ot_lwdn_1.inp -31.70373819277881 OK ( 0.31 sec) o2_ot_lwdn_diis_1.inp -31.81621403029243 OK ( 0.37 sec) h2o_ot_precond_2.inp -15.99989407904090 OK ( 0.15 sec) h2o_ot_precond_3.inp -15.99989407904090 OK ( 0.14 sec) h2o_ot_precond_5.inp -15.99918948167220 OK ( 0.16 sec) h2o_ot_precond_6.inp -15.99918948167220 OK ( 0.16 sec) h2o_ot_precond_7.inp -15.97103079420189 OK ( 0.18 sec) h2o_ot_precond_8.inp -15.97103079420188 OK ( 0.17 sec) h2o_ot_precond_10.inp -16.03148125390910 OK ( 0.15 sec) h2o_ot_precond_11.inp -16.03148125390910 OK ( 0.15 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 0.20 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.21 sec) no_ot_precond_5.inp -24.52785846600640 OK ( 0.23 sec) no_ot_precond_6.inp -24.52785846600640 OK ( 0.21 sec) no_ot_precond_7.inp -24.50843741735971 OK ( 0.23 sec) no_ot_precond_8.inp -24.50843741735971 OK ( 0.25 sec) no_ot_precond_10.inp -24.51330398781534 OK ( 0.24 sec) no_ot_precond_11.inp -24.51330398781534 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ot-refine-2 (189 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-gapw (195 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612490447 OK ( 9.79 sec) H2O-02.inp -17.157097357548064 OK ( 7.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mp2-2 (188 of 263) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-4-1 (196 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 2.75 sec) H2-vib_tc.inp -5.75138548 OK ( 2.75 sec) H2O-2.inp -17.14619644944913 OK ( 0.73 sec) H2O-3.inp -17.14553123442894 OK ( 0.72 sec) H2O-4.inp -17.14677584577025 OK ( 0.81 sec) ZrO.inp -62.20520122490133 OK ( 0.48 sec) Ar-12.inp -21.04251999575907 OK ( 0.67 sec) Ar-13.inp -21.12624107439710 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-2-1 (190 of 263) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-4 (197 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052113097 OK ( 2.12 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.19 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.07 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.09 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.14 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.34 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.14 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.25 sec) dftd3src1.inp -0.02610167828267 OK ( 2.88 sec) dftd3src2.inp -0.01190472610032 OK ( 6.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dft-vdw-corr-1 (191 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/TMC/regtest (198 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.09 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.08 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.11 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.09 sec) epc_1.inp -4.07357205844602 OK ( 0.12 sec) epc_2.inp -4.07355023693330 OK ( 0.09 sec) epc_3.inp -4.10500910796087 OK ( 0.12 sec) epc_4.inp -4.07358020377115 OK ( 0.16 sec) fdeb_1.inp - OK ( 1.21 sec) fdeb_2.inp - OK ( 1.42 sec) fdeb_3.inp - OK ( 1.30 sec) fdeb_4.inp - OK ( 1.58 sec) fdeb_5.inp - OK ( 1.37 sec) fdeb_6.inp - OK ( 1.59 sec) fdeb_7.inp - OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/DFTB/regtest (192 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-1-1 (199 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615062 OK ( 1.32 sec) HeH-cdft-secant.inp -2.43380161366961 OK ( 1.90 sec) HeH-cdft-broyden-bt1.inp -2.43247404298125 OK ( 3.06 sec) HeH-cdft-broyden-bt2.inp -2.43226496743070 OK ( 2.98 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788889286 OK ( 2.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-4-1 (196 of 263) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-chi-1 (200 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.21 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.20 sec) wdimmc_scc.inp -5.76659939309739 OK ( 0.16 sec) wdimmc_nonscc.inp -5.76659939309739 OK ( 0.17 sec) epc_1.inp -5.77019903377017 OK ( 0.22 sec) epc_2.inp -5.77017237051011 OK ( 0.20 sec) epc_3.inp -5.77019903377017 OK ( 0.19 sec) epc_4.inp -5.77021119370205 OK ( 0.29 sec) fdeb_1.inp - OK ( 1.40 sec) fdeb_2.inp - OK ( 1.45 sec) fdeb_3.inp - OK ( 1.39 sec) fdeb_4.inp - OK ( 1.71 sec) fdeb_5.inp - OK ( 1.43 sec) fdeb_6.inp - OK ( 1.50 sec) fdeb_7.inp - OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/xTB/regtest (193 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-14 (201 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728826 OK ( 1.48 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 1.75 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475109 OK ( 6.29 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 4.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-gapw (195 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-10 (202 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566770 OK ( 10.85 sec) C2H4_GRRM.inp -13.92453880694746 OK ( 0.30 sec) h2o_GRRM.inp 1465.664690 OK ( 1.89 sec) C2H4_frozen_GRRM.inp -13.92453880694746 OK ( 0.25 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 1.40 sec) C2H4_SCINE.inp -13.13721155240721 OK ( 0.56 sec) h2o_SCINE.inp 1465.664690 OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gpw-9 (194 of 263) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ot-refine (203 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846593075 OK ( 4.80 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104846886028 OK ( 4.65 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957456932 OK ( 2.93 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935900225 OK ( 2.48 sec) Cubic_RPA_CH3.inp -7.414901056475803 OK ( 5.24 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386948875 OK ( 4.22 sec) RPA_kpoints_H2O.inp -17.384612021187685 OK ( 22.74 sec) RPA_kpoints_H2O_batched.inp -17.384612021187689 OK ( 42.01 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520668 OK ( 7.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-rpa-cubic-scaling (168 of 263) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-1 (204 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 1.78 sec) crys_per_qmmm_anal.inp -0.03306937253972 OK ( 1.75 sec) crys_per_qmmm_spln.inp -0.03306936689292 OK ( 2.01 sec) crys_per_qmmm_none.inp -0.08375440741159 OK ( 1.17 sec) acn-qmmm-re.inp -14.78512402428003 OK ( 0.57 sec) acn-conn-1.inp -291.98859131224009 OK ( 1.76 sec) wat_nacl.inp -16.691503876247435 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-4 (197 of 263) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/SE/regtest_2 (205 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.01 sec) TMC_1pot_H2ONH4.inp 0.20328768924022111 OK ( 0.08 sec) TMC_prot_reorder.inp 4.7761910846989570 OK ( 0.67 sec) TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.23 sec) TMC_PT.inp 0.55029051152245523 OK ( 0.11 sec) TMC_NPT.inp 4.4183527090890573 OK ( 0.19 sec) TMC_NPT_2pot.inp 4.7682876287348099 OK ( 0.72 sec) TMC_NPT_2pot_2.inp 4.7658426157334590 OK ( 0.57 sec) TMC_NPT_2pot_PT.inp 4.7855708318741712 OK ( 0.31 sec) TMC_sub_box.inp - OK ( 0.51 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.08 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/TMC/regtest (198 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mp2-1 (206 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.18 sec) pot_input.inp 0.427871243040E-01 OK ( 0.04 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.06 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.05 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 ( 0.07 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.08 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.83 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.87 sec) argon.inp -0.211229963864E+00 OK ( 0.76 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.70 sec) water_1.inp 0.374760458659E-02 OK ( 1.03 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.13 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.13 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.12 sec) water_2.inp 0.268336530288E-02 OK ( 1.00 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-1-1 (199 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gapw-2 (207 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668620 OK ( 1.40 sec) water-cdft-1.inp 7.980507208154 OK ( 0.35 sec) water-cdft-2.inp 7.980507208154 OK ( 0.38 sec) water-cdft-3.inp 7.980507208154 OK ( 0.34 sec) water-cdft-4.inp 7.980507208154 OK ( 0.34 sec) water-cdft-5.inp 7.980507208154 OK ( 0.29 sec) water-cdft-6.inp 7.980507208154 OK ( 0.38 sec) water-cdft-9.inp 9.993315307080 OK ( 3.74 sec) water-cdft-7.inp 7.895327942825 OK ( 0.32 sec) water-cdft-8.inp 7.980463707323 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-1 (204 of 263) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623746 OK ( 0.55 sec) h2o_ot_refine_2.inp -17.09533893327905 OK ( 0.55 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 0.59 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 0.59 sec) o2_ot_refine_1.inp -31.50322326962597 OK ( 0.91 sec) o2_ot_refine_2.inp -31.29867256671334 OK ( 0.96 sec) o2_ot_refine_diis_1.inp -31.68975974949756 OK ( 1.12 sec) o2_ot_refine_diis_2.inp -31.26277230138910 OK ( 1.09 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 0.84 sec) o2_ot_refine_roks.inp -31.23722653728789 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ot-refine (203 of 263) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-2-erf (208 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-md-lgvregion (209 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.28 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.27 sec) O2-uks-chi-gpw-1.inp 0.102375E+03 OK ( 5.39 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 5.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-chi-1 (200 of 263) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.71 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.71 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.81 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.92 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.79 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 1.13 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.03 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.02 sec) opbend_test.inp 3.691532536434223 OK ( 0.04 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.04 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.03 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.02 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-2020-07-11_13-00-43/tests/Fist/regtest-14 (201 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-2-swave (210 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-8 (211 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.67 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.79 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.75 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.71 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.51 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.75 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.67 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.84 sec) Si_tersoff_qmmm.inp -3418.06809308965558 OK ( 3.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/SE/regtest_2 (205 of 263) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-2 (212 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.12 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.14 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.14 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.17 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.17 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.12 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.49 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.61 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.51 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.54 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.08 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.25 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.21 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.18 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.69 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.72 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-10 (202 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-almo-eda (213 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235008402 OK ( 5.47 sec) Li.inp -7.442887463667494 OK ( 6.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mp2-1 (206 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-gauss (214 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 0.94 sec) NO2-ROKS.inp -203.77833570926876 OK ( 2.07 sec) C-levelshift.inp -37.44694658478199 OK ( 1.05 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 2.87 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-gapw-2 (207 of 263) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest-3-3 (215 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073052470 OK ( 7.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-almo-eda (213 of 263) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-epr-2 (216 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030320 OK ( 0.99 sec) langevin_regions-2.inp -34.29678091855281 OK ( 0.92 sec) langevin_regions-3.inp -34.28350497030320 OK ( 1.00 sec) langevin_regions-4.inp -34.28727330166292 OK ( 1.09 sec) langevin_regions-5.inp -34.36743843099410 OK ( 1.66 sec) langevin_regions-6.inp -34.36335813031042 OK ( 1.56 sec) langevin_regions-7.inp -34.37404120268475 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-md-lgvregion (209 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ot-1-vib (217 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 1.95 sec) G87_2.inp -0.145433971013E+01 OK ( 1.98 sec) G96.inp -0.136974966200E+01 OK ( 1.91 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.00 sec) water.inp -0.217671791223E-04 OK ( 0.89 sec) water_vel.inp 0.326955141887E-03 OK ( 1.00 sec) water_2.inp 0.210987116850E-02 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-8 (211 of 263) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-elpa-qr (218 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615062 OK ( 1.31 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.46 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.48 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.33 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.41 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.31 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.38 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.48 sec) HeH-cdft-5.inp 0.1451730892979 OK ( 0.70 sec) HeH-cdft-6.inp 0.1451730892986 OK ( 0.67 sec) HeH-cdft-7.inp 0.1451730892986 OK ( 0.67 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.29 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-2 (212 of 263) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-all-electron (219 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-gauss (214 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hybrid-1 (220 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521129396 OK ( 0.19 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408328614 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429053 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743867 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860732480 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723141 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951300649 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786989874 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967973300 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135887319 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144759367 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635715764 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531198 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103490552 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616097 OK ( 0.49 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601244 OK ( 0.78 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462798298 OK ( 5.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-2-swave (210 of 263) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/FARMING/regtest-1 (221 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644795370 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061194752 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560860537 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633004 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229218 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696652390 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682583390 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166177298 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069124779 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474163768 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554065 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023092268 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456137751 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018772544 OK ( 1.98 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925145249 OK ( 1.71 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718380872 OK ( 1.82 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630216 OK ( 2.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-2-erf (208 of 263) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/TMC/regtest_ana_post_proc (222 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519604 OK ( 2.11 sec) si128-elpa-qr.inp 0.24150048519604 OK ( 2.07 sec) si128-elpa-qr-unsafe.inp 0.24150048519604 OK ( 2.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-elpa-qr (218 of 263) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/FE/regtest-1 (223 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881020 OK ( 1.85 sec) wfn_ex2.inp -636.12635360967454 OK ( 1.73 sec) wfn_ex3.inp -636.12635356502858 OK ( 2.06 sec) wfn_ex4.inp -636.12635359100091 OK ( 2.33 sec) H2O-4.inp -636.04298707893145 OK ( 3.67 sec) LiH.inp 1.045281E+01 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest-3-3 (215 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-9 (224 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.34 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 1.68 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 3.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-all-electron (219 of 263) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ot-refine-3 (225 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.33 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.07 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.06 sec) TMC_ana_dip_cl.inp - OK ( 0.04 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.06 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.12 sec) TMC_ana_extend_trajectory.inp - OK ( 0.37 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/TMC/regtest_ana_post_proc (222 of 263) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-11 (226 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 7.11 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.34 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-epr-2 (216 of 263) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-as (227 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088572 OK ( 2.07 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104151 OK ( 2.03 sec) H2O-hybrid-pbe0.inp -76.31995335312664 OK ( 2.10 sec) H2O-hybrid-b3lyp.inp -76.37338940401848 OK ( 2.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hybrid-1 (220 of 263) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-rtp-1 (228 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.94 sec) farming-2.inp - OK ( 0.84 sec) farming-3.inp - OK ( 0.33 sec) farming-4.inp - OK ( 0.91 sec) farming-5.inp - OK ( 0.72 sec) farming-6.inp - OK ( 0.31 sec) farming-7.inp - OK ( 0.61 sec) farming-8.inp - OK ( 0.71 sec) farming-9.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/FARMING/regtest-1 (221 of 263) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-13 (229 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 2.49 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 2.58 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 2.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/FE/regtest-1 (223 of 263) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nmr-3 (230 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.19 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.18 sec) vib-mixed.inp 2160.693948 OK ( 2.97 sec) dip-mixed.inp -17.248506334913046 OK ( 0.71 sec) vib-int-mixed.inp 2284.489403 OK ( 12.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ot-1-vib (217 of 263) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/NEB/regtest-2 (231 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-as h2o.inp -17.12434837130649 OK ( 1.22 sec) be.inp -14.49107600944465 OK ( 5.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-as (227 of 263) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-3-1 (232 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.18 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.27 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.23 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.27 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-9 (224 of 263) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mom-1 (233 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683762 OK ( 0.36 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683763 OK ( 0.43 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232860 OK ( 0.68 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232852 OK ( 0.59 sec) h2o_ot_refine_3.inp -17.08884672065212 OK ( 0.29 sec) h2o_ot_refine_4.inp -17.11857283464187 OK ( 0.24 sec) o2_ot_refine_3.inp -31.60858514413307 OK ( 0.40 sec) o2_ot_refine_4.inp -31.58768162895741 OK ( 0.38 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.17 sec) h2o_ot_precond_2.inp -16.06790080254975 OK ( 0.14 sec) h2o_ot_precond_3.inp -16.02559849783370 OK ( 0.17 sec) h2o_ot_precond_4.inp -15.85782186391532 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ot-refine-3 (225 of 263) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/NEB/regtest-1 (234 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.19 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.17 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.18 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.20 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.20 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.19 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.22 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-11 (226 of 263) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-pao-3 (235 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564980 OK ( 1.42 sec) H2plus-rtp-1.inp -0.52809706564980 OK ( 0.58 sec) H2-rtp.inp -0.90223968349591 OK ( 1.00 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.18 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.83 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-rtp-1 (228 of 263) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/optimize_input/regtest-1 (236 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 3.77 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.07 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.03 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-2020-07-11_13-00-43/tests/Fist/regtest-13 (229 of 263) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-spin-spin-1 (237 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153343 OK ( 0.60 sec) He_pao_initguess_exp.inp -2.888972913350786 OK ( 0.40 sec) He_pao_initguess_fock.inp -2.888972913350786 OK ( 0.38 sec) He_pao_initguess_rotinv.inp -2.888972913350786 OK ( 0.34 sec) He_pao_initguess_gth.inp -2.888972913350786 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-pao-3 (235 of 263) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-properties/resp (238 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568774838 OK ( 1.19 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 0.94 sec) 2gly_EB-NEB.inp 49.27319370383506 OK ( 0.91 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/NEB/regtest-1 (234 of 263) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nmr-2 (239 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615062 OK ( 1.25 sec) HeH-cdft-state-1.inp 0.048406444556 OK ( 1.55 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 1.71 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573670 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-cdft-3-1 (232 of 263) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest-3-1 (240 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.08 sec) driver.inp 0.1072347063760515E+03 OK ( 0.46 sec) driver-restart.inp 0.1076965059321605E+03 OK ( 0.69 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/optimize_input/regtest-1 (236 of 263) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-field (241 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.10 sec) 2gly_DIIS-NEB.inp -2.62726002521106 OK ( 0.99 sec) 2gly_DIIS-SD-NEB.inp -0.92697352471837 OK ( 0.64 sec) 2gly_DIIS-SD-2.inp -1.06490775360939 OK ( 1.07 sec) 2gly_DIIS-DNEB.inp -1.91989337360656 OK ( 0.90 sec) 2gly_DIIS-SM.inp 1.75820641299355 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/NEB/regtest-2 (231 of 263) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/FE/regtest-3 (242 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 0.67 sec) h2o_pbe_mom_s1.inp -16.95846444426298 OK ( 0.66 sec) h2o_pbe_mom_s2.inp -16.85959056543650 OK ( 0.73 sec) h2o_pbe_mom_s3.inp -16.81975343065704 OK ( 0.67 sec) h2o_pbe_t1.inp -16.96729857610812 OK ( 0.66 sec) h2o_pbe_mom_t2.inp -16.87080862224983 OK ( 0.61 sec) h2o_pbe_mom_t3.inp -16.82720533371021 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-mom-1 (233 of 263) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-optbas (243 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 4.35 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.33 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nmr-3 (230 of 263) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-elpa (244 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-field efield.inp - OK ( 0.17 sec) dfield.inp - OK ( 0.09 sec) efield_md.inp 0.374760458659E-02 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-field (241 of 263) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-linearscaling (245 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-elpa H2O-6.inp -17.14603641519600 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-elpa (244 of 263) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SWARM/regtest-glbopt-1 (246 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.24 sec) H-0.inp -0.319258384771667 OK ( 0.08 sec) H2-0.inp -0.993280881213762 OK ( 0.17 sec) H2.inp -0.037305167769230 OK ( 0.13 sec) H2O-MNDO.inp -12.913048351744969 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SE/regtest-3-1 (240 of 263) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/TAMC/regtest (247 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.83 sec) ch4-gapw-issc-2.inp 0.1124132863261976E+01 OK ( 0.99 sec) no-gapw-issc-1.inp 0.2411285287386888E+03 OK ( 1.08 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.40 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.82 sec) he-polar-1.inp 0.136258E+02 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-spin-spin-1 (237 of 263) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS (248 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.40 sec) CH3OH_periodic.inp 2.456029 OK ( 0.37 sec) graphite.inp -1.073313 OK ( 1.40 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.41 sec) graphite_REPEAT.inp 0.006058 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-properties/resp (238 of 263) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 1.76 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/FE/regtest-3 (242 of 263) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/NEB/regtest-3 (249 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-lsroks (250 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.46 sec) w3-filter.inp -51.14051793254058 OK ( 0.74 sec) w3-filter-2.inp -78.30555080313945 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-linearscaling (245 of 263) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-lrigpw (251 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.35 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.26 sec) LJ10_mincrawl_1.inp -0.28422477E-01 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/SWARM/regtest-glbopt-1 (246 of 263) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845323 OK ( 0.77 sec) opt-1.inp -.46916008E+03 OK ( 2.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-optbas (243 of 263) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/FE/regtest-2 (252 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-fftw (253 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 5.29 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nmr-2 (239 of 263) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-quip (254 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-quip (254 of 263) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097191 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QMMM/QS/regtest-lrigpw (251 of 263) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/ATOM/regtest-libxc (255 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-plumed2 (256 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983670 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-fftw (253 of 263) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sto (257 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-lsroks O2.inp -31.43642997434285 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-lsroks (250 of 263) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ri-laplace-mp2-cubic (258 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.81 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/NEB/regtest-3 (249 of 263) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dm-ls-scf-4 (259 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/TAMC/regtest dimer.inp -31.336010761080793 OK ( 3.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/TAMC/regtest (247 of 263) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-almo-trustr (260 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-plumed2 (256 of 263) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/ATOM/regtest-libxc (255 of 263) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nlmo (261 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/FE/regtest-2 (252 of 263) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hfx-ri (262 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-gal19 (263 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS C.inp -5.33863059845550 OK ( 3.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS (248 of 263) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171445 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/Fist/regtest-gal19 (263 of 263) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sto H2O_t1.inp -75.65968909944365 OK ( 2.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-sto (257 of 263) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586602 OK ( 6.92 sec) Si-nlmos.inp 118.5296581662 OK ( 5.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-nlmo (261 of 263) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705911041 OK ( 0.48 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705911041 OK ( 0.56 sec) H2O-dft-ls-PROOT3.inp -17.031737715858675 OK ( 0.55 sec) H2O-dft-ls-PROOT4.inp -17.031737702676615 OK ( 0.56 sec) H2O-dft-ls-PROOT5.inp -17.031737600350898 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154917 OK ( 0.50 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154917 OK ( 0.48 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154914 OK ( 0.43 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154839 OK ( 0.51 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706161351 OK ( 0.41 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705911041 OK ( 0.51 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705911041 OK ( 0.48 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154917 OK ( 0.53 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154917 OK ( 0.49 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154903 OK ( 0.44 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154910 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-dm-ls-scf-4 (259 of 263) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086718331 OK ( 6.27 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944181 OK ( 6.39 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944180 OK ( 6.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-ri-laplace-mp2-cubic (258 of 263) done in 21.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725781762 OK ( 4.44 sec) FHchain-dogleg.inp -99.282984855903351 OK ( 16.11 sec) water-ionic-md-cauchy.inp -33.942337065602885 OK ( 2.43 sec) ice-block-diag-trustr.inp -137.557304501040875 OK ( 7.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-almo-trustr (260 of 263) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524357880 OK ( 2.79 sec) H2O-hfx-identity.inp -75.70775582873901 OK ( 3.75 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303450806 OK ( 6.50 sec) H2O-hybrid-b3lyp.inp -76.15358900494036 OK ( 0.73 sec) CH-hfx-ri-mo.inp -37.91967383840002 OK ( 0.85 sec) CH-hfx-ri-rho.inp -38.26006228356653 OK ( 5.34 sec) CH3-ADMM.inp -7.36918928538280 OK ( 3.49 sec) CH3-hfx-converged.inp -7.21317273075901 OK ( 9.70 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949222156 OK ( 11.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/tests/QS/regtest-hfx-ri (262 of 263) done in 50.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-07-11_13-00-43 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=70.13, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=24.75300000000002, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=18.46799999999998, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=10.844999999999999, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=6.8, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=3.73, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3371 Total number of tests 3371 GREPME 0 0 3371 0 3371 X Summary: correct: 3371 / 3371; 23min Status: OK -------------------------------------------------------------------------- Regtest took 1363.00 seconds. -------------------------------------------------------------------------- Sat Jul 11 13:23:25 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-07-11 13:23:25+00:00