StartDate: 2019-11-13 11:42:20+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: c0d078b33d7e72883b8a187423bc91b047c8e4d4 CommitTime: 2019-11-13 10:54:00 +0100 CommitAuthor: Simon Pintarelli CommitSubject: remove PYTHON2 flag from SIRIUS cmake 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-2a18c2c-buildargs-c7d4c98 Sending build context to Docker daemon 73.73kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 9e3f0cbce690 Step 3/9 : WORKDIR /workspace ---> Running in 1e9a62c2d271 Removing intermediate container 1e9a62c2d271 ---> 6bc9949b65ad Step 4/9 : COPY ./scripts/install_basics.sh . ---> fbfa08f1dc02 Step 5/9 : RUN ./install_basics.sh ---> Running in 79b21b5f450c debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpopt0:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 13512 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-11_amd64.deb ... Unpacking libpopt0:amd64 (1.16-11) ... Selecting previously unselected package locales. Preparing to unpack .../locales_2.27-3ubuntu1_all.deb ... Unpacking locales (2.27-3ubuntu1) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.2-2.1ubuntu1_amd64.deb ... Unpacking rsync (3.1.2-2.1ubuntu1) ... Setting up libpopt0:amd64 (1.16-11) ... Setting up rsync (3.1.2-2.1ubuntu1) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of restart. Setting up locales (2.27-3ubuntu1) ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline Generating locales (this might take a while)... Generation complete. Processing triggers for libc-bin (2.27-3ubuntu1) ... Generating locales (this might take a while)... en_US.UTF-8... done Generation complete. Removing intermediate container 79b21b5f450c ---> f5d68b353447 Step 6/9 : COPY ./scripts/install_regtest.sh . ---> 1010c4b499fa Step 7/9 : RUN ./install_regtest.sh local psmp ---> Running in 9d2c65cc3c9f './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.popt' -> '/opt/cp2k-toolchain/install/arch/local.popt' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.sopt' -> '/opt/cp2k-toolchain/install/arch/local.sopt' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_coverage.sdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.sdbg' './local_valgrind.popt' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.popt' './local_valgrind.sopt' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.sopt' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Trying to run regtests which lack reference values... done. Removing intermediate container 9d2c65cc3c9f ---> 3e9583d88bba Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 7796ecc72317 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "psmp"] ---> Running in c5a93062278c Removing intermediate container c5a93062278c ---> a54ea484bd08 Successfully built a54ea484bd08 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-openmpi-psmp-arch-132:gittree-a053f73-buildargs-04c3082 Pushing image cp2k-openmpi-psmp... done. #################### Running Image cp2k-openmpi-psmp #################### ========== Fetching Git Commit ========== CommitSHA: c0d078b33d7e72883b8a187423bc91b047c8e4d4 CommitTime: 2019-11-13 10:54:00 +0100 CommitAuthor: Simon Pintarelli CommitSubject: remove PYTHON2 flag from SIRIUS cmake ========== Running Test ========== ========== 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 Wed Nov 13 11:57:41 UTC 2019 configuration: local-psmp regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41 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 noreset = reset shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 --------------------------- GIT ------------------------------------------ CommitSHA: c0d078b33d7e72883b8a187423bc91b047c8e4d4 Commmit SHA of submodule in exts/dbcsr: 15fdaba855385f12db7599a6e69b51a7a4ce8a9a Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: 8f78aa8d3bcc2948f03bc3158ca8be7afe72f8f7 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 679566c6a4b67d5484aafe2accd513b8bd9eacd8 CommitTime: 2019-11-13 10:54:00 +0100 CommitAuthor: Simon Pintarelli CommitAuthorEmail: simon.pintarelli@cscs.ch CommitSubject: remove PYTHON2 flag from SIRIUS cmake --------------------------- 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 65536 65536 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 115645 115645 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-8.3.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-8.3.0/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__ELPA -D__LIBPEXSI -D__QUIP -D__PLUMED2 -D__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -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 = -ffree-form -std=f2008 -fimplicit-none CFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openmpi-4.0.1/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.6/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-1.14/include' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/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/SpFFT-0.9.8/include' -I/opt/cp2k-toolchain/install/sirius-6.4.1/include $(DFLAGS) FCFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openmpi-4.0.1/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.6/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-1.14/include' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/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/SpFFT-0.9.8/include' -I/opt/cp2k-toolchain/install/sirius-6.4.1/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openmpi-4.0.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openmpi-4.0.1/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.6/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-1.14/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.14/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.0.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.0.2/lib' -L'/opt/cp2k-toolchain/install/elpa-2019.05.001/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2019.05.001/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -L'/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -L'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -L'/opt/cp2k-toolchain/install/plumed-2.5.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.5.2/lib' -L'/opt/cp2k-toolchain/install/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/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/SpFFT-0.9.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.8/lib' -L'/opt/cp2k-toolchain/install/sirius-6.4.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-6.4.1/lib' LIBS = -lsirius -lspfft -lvdwxc -lhdf5 -lhdf5_hl -lsymspg -lgsl -lgslcblas -lplumed -ldl -lstdc++ -lz -ldl -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lopenblas_omp -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (psmp) =========== mpif90 --version GNU Fortran (GCC) 8.3.0 Copyright (C) 2018 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-8.3.0/bin/gcc --version gcc (GCC) 8.3.0 Copyright (C) 2018 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 python --version Python 2.7.15+ ----------------------- External Modules --------------------------------- DBCSR Version: 2.0.0-rc9 (2019-07-08) ---------------------------- 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-2019-11-13_11-57-41/make.out) make -j 32 ARCH=local VERSION=psmp went fine (1 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/psmp/../../..//exe/local/cp2k.psmp : linux-vdso.so.1 (0x00007ffef90eb000) libspfft.so => /opt/cp2k-toolchain/install/SpFFT-0.9.8/lib/libspfft.so (0x00007f65dd1c9000) libhdf5.so.103 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5.so.103 (0x00007f65dcc78000) libhdf5_hl.so.100 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5_hl.so.100 (0x00007f65dca54000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f65dc809000) libgsl.so.23 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgsl.so.23 (0x00007f65dc364000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgslcblas.so.0 (0x00007f65dc106000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumed.so (0x00007f65dbeff000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f65dbcfb000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libstdc++.so.6 (0x00007f65db972000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f65db755000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f65db536000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007f65db320000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f65db047000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f65dae40000) libmpi.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libmpi.so.40 (0x00007f65dab27000) libopenblas_omp.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.6/lib/libopenblas_omp.so.0 (0x00007f65d9c52000) libmpi_usempif08.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libmpi_usempif08.so.40 (0x00007f65d9a1e000) libmpi_usempi_ignore_tkr.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libmpi_usempi_ignore_tkr.so.40 (0x00007f65d9813000) libmpi_mpifh.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libmpi_mpifh.so.40 (0x00007f65d95ab000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libgfortran.so.5 (0x00007f65d913c000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f65d8d9e000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libgomp.so.1 (0x00007f65d8b6f000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libgcc_s.so.1 (0x00007f65d8957000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libquadmath.so.0 (0x00007f65d8717000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f65d8326000) /lib64/ld-linux-x86-64.so.2 (0x00007f65dd3f9000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumedKernel.so (0x00007f65d7909000) libopen-rte.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libopen-rte.so.40 (0x00007f65d764e000) libopen-pal.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libopen-pal.so.40 (0x00007f65d734d000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f65d7145000) libutil.so.1 => /lib/x86_64-linux-gnu/libutil.so.1 (0x00007f65d6f42000) -------------------------------------------------------------------------- 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-2019-11-13_11-57-41/test/UNIT/libcp2k_unittest (1 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sos-mp2-lr (2 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-rpa-lr (3 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mp2-lr (4 of 249) Missing file TEST_FILES_RESET in QS/regtest-xastdp ? Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-xastdp (5 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/UNIT/libcp2k_unittest (1 of 249) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-negf (6 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-negf-fft (7 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ri-rpa-axk (8 of 249) Missing file TEST_FILES_RESET in QS/regtest-ri-rpa-rse ? Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ri-rpa-rse (9 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757775048 OK ( 7.70 sec) Cubic_RPA_RSE_H2.inp -1.174786326067127 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ri-rpa-rse (9 of 249) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-hirshfeld-2 (10 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.857443585463731 OK ( 7.10 sec) H2O-sos-mp2-lr.inp -16.857441132448276 OK ( 7.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sos-mp2-lr (2 of 249) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-hirshfeld (11 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615058 OK ( 1.50 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.48 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.45 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.26 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.30 sec) HeH-cdft-3.inp 1.197176171622 OK ( 0.34 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-hirshfeld (11 of 249) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615058 OK ( 1.56 sec) HeH-cdft-state-1.inp 0.161058337228 OK ( 0.87 sec) HeH-cdft-state-2.inp 1.849710969932 OK ( 1.75 sec) HeH-mixed-cdft-1.inp 204.357138289232 OK ( 0.55 sec) HeH-mixed-cdft-2.inp 154.149819064085 OK ( 0.46 sec) HeH-mixed-cdft-3.inp -2.80477609770105 OK ( 0.52 sec) HeH-mixed-cdft-8.inp 204.357138289232 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-hirshfeld-2 (10 of 249) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SIRIUS/regtest-1 (12 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-embed (13 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-negf li_chain.inp - OK ( 24.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-negf (6 of 249) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-pod (14 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.841610556455660 OK ( 4.62 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018902 OK ( 4.51 sec) H2O-rpa-axk-lr.inp -16.821962587950402 OK ( 8.99 sec) H2O-rpa-cubic-lr.inp -16.857667058995546 OK ( 4.95 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482754007 OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-rpa-lr (3 of 249) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-debug (15 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265900 OK ( 5.87 sec) H2O-mp2-gpw-lr.inp -16.958144318765044 OK ( 3.64 sec) H2O-ri-mp2-lr.inp -16.856159463911261 OK ( 4.98 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033299 OK ( 11.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mp2-lr (4 of 249) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-diag (16 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 30.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-negf-fft (7 of 249) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/xTB/regtest-1 (17 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411398776 OK ( 15.67 sec) RPA_AXK_H2O_svd.inp -17.230359328491758 OK ( 15.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ri-rpa-axk (8 of 249) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/xTB/regtest-2 (18 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 1.26 sec) H2O-field-gopt-lsd.inp -5.76960970105299 OK ( 2.34 sec) H2O-field.inp - OK ( 9.24 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 0.52 sec) HF-field.inp -5.62817044142931 OK ( 1.32 sec) HF-field-gopt.inp -5.66007154598757 OK ( 0.99 sec) HF-field-debug.inp - OK ( 6.80 sec) HF-dfilter-debug.inp - OK ( 3.91 sec) HF-dfield-gopt.inp -5.66113975866984 OK ( 1.44 sec) HF-dfield.inp -5.66099020967573 OK ( 0.61 sec) HF-dfield-debug.inp - OK ( 3.77 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.19 sec) HF-loc-field-gopt.inp -5.66976248346351 OK ( 1.54 sec) HF-loc-field-debug.inp - OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/xTB/regtest-2 (18 of 249) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/xTB/regtest-3 (19 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.26 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.36 sec) ch2o_lsd.inp -7.19650182424155 OK ( 2.52 sec) ch2o_smear.inp -7.19650182424155 OK ( 2.19 sec) tmol.inp -41.90853885813242 OK ( 0.76 sec) h2.inp -1.03458111733093 OK ( 0.44 sec) h2o-md.inp -185.14802701318169 OK ( 6.51 sec) h2o_str.inp -5.76547341028093 OK ( 2.73 sec) h2o-atprop.inp -185.16704903931216 OK ( 7.76 sec) h2o-atprop0.inp -187.45499307089003 OK ( 1.09 sec) si_geo.inp -14.55678348854955 OK ( 1.63 sec) si_kp.inp -14.75431646498811 OK ( 23.38 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/xTB/regtest-1 (17 of 249) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/xTB/regtest-4 (20 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-xastdp Ne-LDA-extRI_XAS.inp 833.277232 OK ( 24.19 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.19 sec) H2O-B3LYP-full.inp 519.570612 OK ( 5.67 sec) H2O-B3LYP-full-restart.inp - OK ( 1.02 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 6.99 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 3.17 sec) Ne-pbc-truncated.inp 890.773794 OK ( 3.67 sec) SiH4-PBE0-admm-pseudo.inp 146.188189 OK ( 13.66 sec) CH3-PBE-uks.inp 265.243216 OK ( 16.50 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 4.25 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 4.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-xastdp (5 of 249) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/xTB/regtest-5 (21 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 8.43 sec) hellium-pbe-4A.inp -4.96152027219956 OK ( 15.98 sec) hellium-pbe-5A.inp -4.96149931109523 OK ( 12.88 sec) ethylene-pbe-4A.inp -26.56120428551344 OK ( 10.24 sec) furane-pbe-4A.inp -80.83277822270713 OK ( 27.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-pod (14 of 249) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-almo-strong (22 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846816 OK ( 1.96 sec) He2-cdft-diag-1.inp -4.526329437291807 OK ( 2.12 sec) He2-cdft-diag-2.inp -4.526329530761160 OK ( 2.08 sec) He2-mixed-cdft-diag-1.inp 444.493157682002 OK ( 1.55 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 1.71 sec) He2-mixed-cdft-diag-3.inp 444.493471275981 OK ( 1.39 sec) He2-mixed-cdft-diag-5.inp 444.493471275981 OK ( 1.68 sec) He2-mixed-cdft-diag-6.inp 34.273313989930 OK ( 1.57 sec) He2-mixed-cdft-diag-7.inp 535.869873289150 OK ( 1.69 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112954317 OK ( 1.84 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418104396 OK ( 1.71 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790047941 OK ( 1.65 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520233 OK ( 9.94 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492500 OK ( 8.74 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075433618 OK ( 12.57 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550176756 OK ( 11.71 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401459 OK ( 6.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-diag (16 of 249) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-elpa-2 (23 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563711 OK ( 1.39 sec) H2O-32-xtb-ls-2.inp -46.150675466684646 OK ( 0.51 sec) H2O-32-xtb-ls-3.inp -92.315985245115868 OK ( 0.58 sec) H2O-32-xtb-ls-4.inp -92.315984055511166 OK ( 0.68 sec) H2O-32-xtb-ls-5.inp -92.315984901303707 OK ( 0.56 sec) H2O-32-xtb-ls-6.inp -92.315984055511166 OK ( 0.52 sec) H2O-32-xtb-ls-7.inp -92.315984880743031 OK ( 0.58 sec) H2O-32-xtb-ls-8.inp -92.315984904028056 OK ( 0.57 sec) H2O-xtb-tc2-1.inp -92.315984177974656 OK ( 0.55 sec) H2O-xtb-tc2-2.inp -92.315984177975025 OK ( 0.54 sec) H2O-32-xtb-trs4.inp -46.150675498716289 OK ( 0.50 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716289 OK ( 0.46 sec) h2o_vib.inp 1465.664690 OK ( 2.27 sec) tmol.inp -41.908538858132424 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/xTB/regtest-4 (20 of 249) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-5 (24 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.26 sec) h2o_rtp.inp -5.76549019125161 OK ( 4.59 sec) h2o_emd.inp -5.76683221361977 OK ( 3.33 sec) si8_wan.inp -14.36403406798005 OK ( 1.41 sec) si_kp.inp -14.75266668089122 OK ( 2.56 sec) tmol.inp -41.90853885813242 OK ( 0.86 sec) ch2o.inp -7.84456570305607 OK ( 0.30 sec) ch2o_print.inp -7.84456570305607 OK ( 0.40 sec) ch2o_cube.inp -7.84456570305607 OK ( 0.75 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.23 sec) ch2o_loc.inp -13.55045387785772 OK ( 1.27 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.66 sec) si_print.inp -14.75266668088225 OK ( 2.51 sec) si_band.inp -14.75266668088225 OK ( 2.18 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.34 sec) graphite-stm.inp -7.91352193418524 OK ( 3.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/xTB/regtest-3 (19 of 249) done in 35.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327967225579 OK ( 0.32 sec) H2O-elpa-redistribute-forced.inp -16.973327967225579 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-elpa-2 (23 of 249) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Pimd/regtest-1 (25 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Pimd/regtest-2 (26 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891785 OK ( 6.92 sec) bn.inp -50.599959228858140 OK ( 4.91 sec) BNH2-sheet.inp -13.641848381243719 OK ( 6.59 sec) FH-chain.strong.inp -98.638850796080746 OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-almo-strong (22 of 249) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mp2-grad (27 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 0.67 sec) He2H-cdft-state-1a.inp 1.594524947123 OK ( 1.28 sec) He2H-cdft-state-1b.inp 0.515235783267 OK ( 2.55 sec) He2H-cdft-state-2a.inp 1.994632273695 OK ( 2.40 sec) He2H-cdft-state-2b.inp 1.852668458837 OK ( 1.20 sec) He2H-mixed-cdft-1.inp -6.84813719584832 OK ( 1.00 sec) He2H-mixed-cdft-2.inp -7.90368524085292 OK ( 1.01 sec) He2H-mixed-cdft-3.inp -5.78009324692870 OK ( 0.79 sec) He2H-mixed-cdft-4.inp -6.73674733806938 OK ( 4.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-5 (24 of 249) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-kp-2 (28 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SIRIUS/regtest-1 Au.inp -147.225566544512418 OK ( 18.87 sec) Fe.inp -253.637352064637980 OK ( 11.31 sec) He-full-potential.inp -2.834735485176278 OK ( 46.62 sec) SrVO.inp -156.376730105182475 OK ( 20.63 sec) LiF.inp -36.658529438276155 OK ( 6.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SIRIUS/regtest-1 (12 of 249) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-pao-2 (29 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071195 OK ( 30.09 sec) ice.inp -46.31849039679944 OK ( 7.70 sec) ice2.inp -46.30633640977952 OK ( 18.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/xTB/regtest-5 (21 of 249) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-tddfpt-2 (30 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-debug h2o_dipole.inp 0.908927636669E+00 OK ( 7.87 sec) h2o_polar.inp 0.164538039001E+02 OK ( 10.19 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 5.67 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 7.97 sec) h2o_gga.inp 0.163373158129E+02 OK ( 21.78 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 24.06 sec) h2o_lri.inp 0.216331263639E+02 OK ( 21.36 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 24.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-debug (15 of 249) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-p-efield (31 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106035017 OK ( 9.30 sec) H2O_grad_gpw.inp -16.990049558276350 OK ( 7.86 sec) H2_H2_no_freeHFX.inp -2.307711033963853 OK ( 4.56 sec) O2_dyn.inp -31.519145469519387 OK ( 5.95 sec) O2_dyn_mme.inp 0.50585916 OK ( 9.62 sec) CH_dyn_screen.inp -5.700371305167365 OK ( 9.18 sec) MOM_MP2_geoopt.inp -13.969020175003640 OK ( 8.10 sec) H2O_MD_mme.inp -17.056807611794614 OK ( 12.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mp2-grad (27 of 249) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mp2-stress (32 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360951331 OK ( 19.32 sec) H2O_H2_pbe_mp2.inp -18.317851232515370 OK ( 18.78 sec) H2O_H2_pbe_rpa_restart.inp -18.361086664746409 OK ( 6.77 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805907785 OK ( 37.40 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711926 OK ( 6.95 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558194 OK ( 6.96 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 12.09 sec) H2O_H2_pbe_grid.inp -18.324624974105422 OK ( 17.74 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387298 OK ( 5.58 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378217 OK ( 5.46 sec) H_H_given_embed.inp -0.490806789474798 OK ( 2.00 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164599 OK ( 29.80 sec) H2O_H2_pbe_FAB.inp -18.382658542703457 OK ( 24.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-embed (13 of 249) done in 201.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ri-rpa (33 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50934818E+00 OK ( 6.92 sec) H2O_stress_numdiag_mme.inp 7.69739708E-02 OK ( 9.74 sec) H2_stress_num.inp -3.92969741E+00 OK ( 12.43 sec) H2_stress_num_mme.inp -1.10026734E+00 OK ( 8.42 sec) CH3_stress_an.inp 1.66383006E+01 OK ( 8.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mp2-stress (32 of 249) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-kg (34 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 33.04 sec) Ar_2.inp -1055.79170847234013 OK ( 2.53 sec) Ar_3.inp -1055.30526447110992 OK ( 2.25 sec) Al_1_4.inp -8.27931596226331 OK ( 14.38 sec) H_sym.inp - OK ( 0.88 sec) cc1.inp -45.64761389790399 OK ( 13.48 sec) cc2.inp -46.03625569798452 OK ( 14.39 sec) C_bs.inp -11.26359819449279 OK ( 1.38 sec) C_band1.inp -45.08915810859659 OK ( 5.24 sec) C_band2.inp -45.08915810859659 OK ( 4.90 sec) C_band3.inp -45.08903830930062 OK ( 5.83 sec) ccn1.inp 12.8455 OK ( 3.93 sec) ccn2.inp 12.8456 OK ( 6.92 sec) ccn3.inp 3.7586 OK ( 2.19 sec) ccn4.inp 3.7586 OK ( 3.71 sec) cc2_lri.inp -55.63725190793267 OK ( 8.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-kp-2 (28 of 249) done in 133.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 15.52 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21231 OK ( 16.99 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 19.74 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18879 OK ( 16.89 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 17.55 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 14.47 sec) no_pbe_uks_d_tddfpt.inp 0.27364 OK ( 11.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-tddfpt-2 (30 of 249) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-8 (36 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-4 (35 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861055 OK ( 1.79 sec) H2O-field-gopt-lsd.inp -16.84348812830046 OK ( 3.25 sec) H2O-field.inp -15.90320150373286 OK ( 0.52 sec) H2O-field-lsd.inp -15.92914916395186 OK ( 0.95 sec) HF-field.inp -24.70767796237097 OK ( 3.91 sec) HF-field-gopt.inp -24.70292863028881 OK ( 11.67 sec) HF-field-debug.inp - OK ( 20.57 sec) HF-dfilter-debug.inp - OK ( 12.06 sec) HF-dfield-gopt.inp -24.70417205608723 OK ( 8.68 sec) HF-dfield.inp -24.70404339826408 OK ( 4.24 sec) HF-dfield-debug.inp - OK ( 19.46 sec) HF-loc-field.inp -24.70412191165731 OK ( 4.55 sec) HF-loc-field-gopt.inp -24.72100063320892 OK ( 13.50 sec) HF-loc-field-debug.inp - OK ( 9.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-p-efield (31 of 249) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-2-3 (37 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376186 OK ( 5.36 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243930 OK ( 5.06 sec) RI_RPA_CH3.inp -7.415612316023354 OK ( 6.98 sec) RI_RPA_H2O_SYRK.inp -17.145691221376183 OK ( 5.96 sec) RI_RPA_minimax_H_atom.inp -0.510122901484683 OK ( 2.29 sec) RI_RPA_H2O_minimax.inp -17.145691263471381 OK ( 6.00 sec) RI_RPA_H2O_PBE0.inp -17.122863632433706 OK ( 6.31 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055710 OK ( 8.62 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745224 OK ( 3.27 sec) RI_RPA_H2O_svd.inp -17.145632690184989 OK ( 5.70 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315843970 OK ( 4.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ri-rpa (33 of 249) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sccs-3 (38 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895255 OK ( 7.34 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890011 OK ( 10.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sccs-3 (38 of 249) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-5 (39 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 34.89 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 36.76 sec) w512_pint_nose.inp 9.5780711530209075 OK ( 1.69 sec) w512_pint_gle.inp -3.5646497002022799 OK ( 3.10 sec) w512_pint_pile.inp 3.1079980573536634 OK ( 3.57 sec) w512_pint_piglet.inp 218.99114652708715 OK ( 22.04 sec) w512_pint_qtb_fp0.inp 3.1097152626526499 OK ( 4.00 sec) w512_pint_qtb_fp1.inp 3.1102704018038327 OK ( 4.35 sec) w512_pint_qtb_fp1-1.restart 8.5170440538053924 OK ( 5.36 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.35 sec) he32_density.inp -2.1415575929544175E-005 OK ( 5.04 sec) he32_only_worm.inp 3.2848032583585659E-004 OK ( 23.09 sec) he32_only_worm_restart.inp 3.1056893819001932E-004 OK ( 9.50 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 21.41 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 22.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Pimd/regtest-2 (26 of 249) done in 220.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hfx (40 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326317 OK ( 1.13 sec) H2O_pao_exp.inp -17.202700832965448 OK ( 9.56 sec) H2O_pao_fock.inp -17.202700809205759 OK ( 23.18 sec) H2O_pao_rotinv.inp -17.202692125236446 OK ( 56.60 sec) H2O_pao_eq_prim.inp -17.202700829851953 OK ( 0.63 sec) H2O_pao_gth.inp -17.202684748184353 OK ( 24.84 sec) H2O_pao_exp_cluster.inp -17.202700830164321 OK ( 0.80 sec) H2O_pao_exp_cluster_sp.inp -17.202699951209397 OK ( 0.59 sec) H2O_pao_exp_sp.inp -17.202701365371865 OK ( 0.53 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 20.10 sec) H2O_pao_exp_hybrid.inp -17.202700830084286 OK ( 4.09 sec) H2O_pao_fock_hybrid.inp -17.202700806798713 OK ( 6.85 sec) H2O_pao_rotinv_hybrid.inp -17.202694071913310 OK ( 18.76 sec) H2O_pao_gth_hybrid.inp -17.202681595944739 OK ( 2.41 sec) H2O_ref2.inp -17.202822380853704 OK ( 1.25 sec) H2O_pao_rotinv_restart.inp -17.202811345531693 OK ( 1.23 sec) H2O_pao_check_grad.inp - OK ( 11.67 sec) H2O_pao_mixing.inp -17.204697953022389 OK ( 10.51 sec) H2O_pao_minimal.inp -17.140031230468168 OK ( 1.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-pao-2 (29 of 249) done in 206.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hfx-2 (41 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380189 OK ( 1.11 sec) H2O-sl.inp -16.68704759380182 OK ( 1.68 sec) H2O-lsd-c.inp -16.68704759380189 OK ( 1.02 sec) H2O-lsd-sl.inp -16.68704759380182 OK ( 1.89 sec) H2O-lsd-c_ic.inp -16.68704759380189 OK ( 1.33 sec) H2O-lsd-sl_ic.inp -16.68704759380182 OK ( 2.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hfx-2 (41 of 249) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-7-1 (42 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.11 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.18 sec) h2o_pint_qs_nve.inp -17.137404051108664 OK ( 4.11 sec) h2o_pint_qs_nose.inp -17.129537082523932 OK ( 4.27 sec) h2o_pint_qs_nose_restart.inp -17.129536881299614 OK ( 4.19 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.10 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.10 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.12 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.12 sec) he32_only.inp -2.1415575929544175E-005 OK ( 37.60 sec) he32_only_restart.inp -1.4377236656991951E-005 OK ( 35.38 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 40.98 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 37.15 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 42.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Pimd/regtest-1 (25 of 249) done in 242.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mom-2 (43 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.42 sec) si8_broy_stm.inp -30.92831595105477 OK ( 1.80 sec) si8_broy_wc.inp 1902.3473939511 OK ( 1.40 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 2.14 sec) si8_broy_wc_crazy_ene.inp 154.1072048902 OK ( 2.17 sec) si8_broy_dav_t300.inp -30.97124289402360 OK ( 1.78 sec) si8_broy_dav_t300_r.inp -31.06536104800045 OK ( 2.62 sec) si8_broy_dav_t5000_r.inp -31.15851464197916 OK ( 1.84 sec) si8_broy_dav_t300_lsd.inp -30.97300207092880 OK ( 2.97 sec) si8_broy_std_md.inp -31.06548770704144 OK ( 4.11 sec) si8_broy_dav_md.inp -31.07283550679286 OK ( 4.26 sec) si8_broy_davsparse_md.inp -31.06607603272809 OK ( 4.05 sec) si8_broy_ch.inp -30.95911274380950 OK ( 2.99 sec) mao_1.inp -34.30168601781961 OK ( 7.92 sec) mao_2.inp -34.30168601781972 OK ( 8.02 sec) mao_3.inp -34.30168601781947 OK ( 8.07 sec) mao_4.inp -16.76483187199731 OK ( 8.54 sec) mao_5.inp -17.15424637319677 OK ( 2.21 sec) local_energy.inp -34.30165995964977 OK ( 2.96 sec) local_stress.inp -31.06560242710610 OK ( 5.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-8 (36 of 249) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gw (44 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646946 OK ( 1.68 sec) si8_kerker.inp -31.15224294850919 OK ( 1.62 sec) si8_pulay.inp -31.16058546016049 OK ( 1.71 sec) si8_broy.inp -31.14863007616837 OK ( 1.63 sec) si8_pulay_md.inp -31.16148751725105 OK ( 6.00 sec) si8_pulay_skip.inp -31.16145405088855 OK ( 2.71 sec) si8_pulay_reduce.inp -31.16058546016036 OK ( 1.65 sec) si8_pulay_restore.inp -31.16058546016043 OK ( 1.62 sec) si8_pulay_inverse.inp -31.16058546016046 OK ( 1.49 sec) si8_pulay_inv_dbcsr.inp -31.16058546015602 OK ( 1.46 sec) si8_pulay_off.inp -33.01431207828859 OK ( 1.41 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982244 OK ( 1.64 sec) si8_pulay_mocubes.inp -31.16058546016060 OK ( 1.61 sec) si7c_kerker_test4.inp -32.89092890918083 OK ( 1.89 sec) si7c_kerker_test4_nopmix.inp -32.96309487108208 OK ( 2.09 sec) si7c_pulay_gapw.inp -32.83710556023755 OK ( 2.74 sec) si7c_broy_gapw.inp -32.76991775855266 OK ( 3.18 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205783 OK ( 3.63 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736452 OK ( 0.91 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871442 OK ( 3.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-5 (39 of 249) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-rel (45 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 3.97 sec) hcn_ts_r.inp 0.0841824081 OK ( 3.51 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 2.97 sec) hcn_ts_fix_e.inp -0.0641025145 OK ( 7.50 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 6.96 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 7.89 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 7.57 sec) hcn_md.inp -16.50121471893105 OK ( 5.32 sec) hcn_meta_coord.inp -16.65113632018279 OK ( 5.66 sec) hcn_meta_chaincoord.inp -16.64019903523831 OK ( 5.41 sec) hcn_meta_chaincoord_kind.inp -16.64019903523834 OK ( 5.51 sec) H2O_meta_pop.inp -17.15519742855004 OK ( 4.98 sec) H2O_meta_langevin.inp -17.16840572494866 OK ( 6.11 sec) Au13ico_mtd.inp -433.32355790137512 OK ( 6.40 sec) Au12_rmsd_AB_mtd.inp -397.79481882164816 OK ( 4.51 sec) Au12_rmsd_A_mtd.inp -397.77606915974513 OK ( 4.38 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 3.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-2-3 (37 of 249) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-admm-qps (46 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 0.83 sec) H2O-6.inp -17.14603641576940 OK ( 0.37 sec) H2-geo-1.inp -0.58531808517953 OK ( 0.51 sec) H2-geo-2.inp -1.12365243716354 OK ( 1.72 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.38 sec) H2-geo-4.inp -1.09108573590427 OK ( 3.80 sec) H2-geo-5.inp -1.15154865141618 OK ( 9.10 sec) Cu.inp -64.51883502592329 OK ( 0.72 sec) H2O-debug-1.inp -8.12084591824419 OK ( 1.55 sec) H2O-debug-2.inp -16.00183627256370 OK ( 0.93 sec) H2O-debug-3.inp -15.74262975087414 OK ( 0.64 sec) H2O-debug-4.inp -15.74262975087414 OK ( 0.78 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 4.13 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 9.10 sec) H2O-debug-7.inp -34.01122049553697 OK ( 8.02 sec) C2H4-meta.inp -14.34735860769278 OK ( 0.83 sec) test-pdb.inp -115.77996962493079 OK ( 2.08 sec) H2O+SC.inp - OK ( 1.28 sec) spin_restraint.inp -4.63868802468040 OK ( 2.26 sec) H2O-meta_g.inp -17.16168353864566 OK ( 2.91 sec) H2O-meta_hydro.inp -77.65379785725366 OK ( 2.57 sec) H2O-7.inp -17.14737299477586 OK ( 1.19 sec) H2O_wavelet_free.inp -16.59417144697735 OK ( 0.89 sec) H2O_wavelet_free2.inp -16.58217277102578 OK ( 0.89 sec) H2O_wavelet_XZ.inp -16.58705134777259 OK ( 0.75 sec) NO2-EFG-1.inp 0.2895206349787003E+00 OK ( 0.61 sec) H2O-8.inp -16.99998002341023 OK ( 0.70 sec) H2O-9.inp -17.16151288983608 OK ( 3.60 sec) H.inp -0.40345508311902 OK ( 0.62 sec) basis_none_1.inp -17.10569678703727 OK ( 10.44 sec) basis_none_2.inp -17.11076726662863 OK ( 8.38 sec) cell-1.inp -21.0495583581 OK ( 0.69 sec) cell-2.inp -21.0496558677 OK ( 0.65 sec) He3_multi_ddapc.inp -7.33496694464551 OK ( 1.29 sec) N.inp -9.66927782045851 OK ( 0.49 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.48 sec) h2o-otdiag.inp -17.09951347001480 OK ( 2.74 sec) h2o-diag.inp -16.10105776220370 OK ( 0.31 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 0.72 sec) h2o-otdiag-lsd.inp -12.43939517292105 OK ( 3.49 sec) H2O-extpot.inp -17.140002715561550 OK ( 2.97 sec) H-extpot.inp 0.367583149161544 OK ( 1.10 sec) H2O-analytic_vee.inp -17.165089831978854 OK ( 4.53 sec) H2O-read_cube.inp -17.165069594465525 OK ( 2.21 sec) 2H2O_meta_welltemp.inp -34.16302155141464 OK ( 2.25 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 1.13 sec) H2O-gapw.inp -17.13880431623736 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-4 (35 of 249) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sccs-1 (47 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-kg H2_MD.inp -3.154884335439228 OK ( 8.54 sec) H2_MD-2.inp -3.154887391211128 OK ( 7.37 sec) H2_MD-3.inp -2.128219426010905 OK ( 5.00 sec) H2-libxc.inp -3.045352311648390 OK ( 0.47 sec) H2-libxc-ot.inp -3.045352311439544 OK ( 1.85 sec) H2-libxc-diag.inp -3.045352311652289 OK ( 0.91 sec) geo-phase-1.inp -2.229629661037213 OK ( 10.67 sec) geo-phase-2.inp - OK ( 0.11 sec) H2_KG-1.inp -3.085715086489010 OK ( 0.59 sec) H2_KG-2.inp -3.226998412666314 OK ( 2.27 sec) H2_H2O-xcLC.inp -18.143825547885850 OK ( 0.86 sec) H2_H2O-xcLLP.inp -18.143534964747055 OK ( 0.93 sec) H2_H2O-xcPW86.inp -18.143043340247033 OK ( 0.90 sec) H2_H2O-xcPW91.inp -18.142668216945410 OK ( 0.91 sec) H2_H2O-xcT92.inp -18.143724634599977 OK ( 0.95 sec) H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 0.91 sec) H2_H2O_ks.inp -18.130229622911159 OK ( 1.07 sec) H2_H2O_lsks.inp -18.130225854904943 OK ( 1.27 sec) H2_H2O_ec.inp -18.4641086282 OK ( 2.26 sec) H2_H2O_ecprim.inp -18.4071025433 OK ( 2.08 sec) 2H2O_ecmao.inp -34.0838901711 OK ( 7.46 sec) 2H2O_ecmao2.inp -34.5024586833 OK ( 74.39 sec) H2-none.inp -3.359680078789105 OK ( 1.60 sec) H2_H2O-vdW.inp -18.149003390914363 OK ( 0.99 sec) H2_H2O-lri.inp 0.00011458 OK ( 4.39 sec) H2_H2O-kglri.inp -18.315742976065401 OK ( 4.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-kg (34 of 249) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-kp-1 (48 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092142638413101 OK ( 7.41 sec) G0W0_H2O_PBE_ev_sc.inp -17.052375554372393 OK ( 6.63 sec) G0W0_OH_PBE_ev_sc.inp -16.414924714820629 OK ( 7.39 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.112415607667197 OK ( 7.24 sec) G0W0_H2O_PBE_periodic.inp -17.143194694016842 OK ( 11.71 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 6.47 sec) G0W0_OH_PBE_ev_sc_svd.inp -16.414906390692181 OK ( 8.04 sec) G0W0_H2O_PBE_ev_sc_RI_HFX_svd.inp -13.112371113838101 OK ( 6.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gw (44 of 249) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-kp-3 (49 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258754 OK ( 9.08 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454364 OK ( 10.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sccs-1 (47 of 249) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-slab (50 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-kp-3 cc1.inp -45.38964266770498 OK ( 16.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-kp-3 (49 of 249) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/ATOM/regtest-pseudo (51 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 12.55 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504247 OK ( 13.16 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 17.17 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 22.90 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152200 OK ( 19.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mom-2 (43 of 249) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/DFTB/regtest-scc (52 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089181 OK ( 1.68 sec) H2O-hfx-2.inp -75.88215405089180 OK ( 1.49 sec) H2O-hfx-3.inp -75.90339016479547 OK ( 1.71 sec) CH-hfx-md.inp -0.382647034596E+02 OK ( 5.38 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 5.61 sec) H2O_pw.inp -3.7204188635 OK ( 2.81 sec) 4H2O-disk.inp -301.75610704460735 OK ( 3.49 sec) 4H2O-mix-disk-ram.inp -301.75610704460325 OK ( 3.44 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704461616 OK ( 7.12 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 14.49 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 -16.95511512921175 OK ( 2.23 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.73 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 5.32 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496523 OK ( 5.21 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 8.45 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 9.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hfx (40 of 249) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/DFTB/regtest-scc-2 (53 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-rel h2o-1.inp -75.93975427734244 OK ( 3.91 sec) h2o-2.inp -75.93978939364509 OK ( 4.07 sec) h2o-3.inp -75.94409355508790 OK ( 13.67 sec) h2o-4.inp -75.95928403899747 OK ( 14.36 sec) h2o-5.inp -75.51398967210807 OK ( 13.75 sec) Hg_rel.inp -19596.66535615687826 OK ( 34.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-rel (45 of 249) done in 88.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.33 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.21 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.65 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.17 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.04 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 1.40 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 1.54 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 1.53 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.14 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.29 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.31 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.60 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.15 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.58 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.54 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.63 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.57 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.37 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.19 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 1.34 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 1.58 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 1.68 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 2.19 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.40 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.55 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.51 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.49 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.46 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.47 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 1.83 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 1.78 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 1.84 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 1.60 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 1.61 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 1.79 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 3.54 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 3.16 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 3.49 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 3.44 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 2.41 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 5.98 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 2.32 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 2.45 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.89 sec) UO2-4x4x4-core-shell-debug.inp 0.0000023512 OK ( 1.14 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 0.90 sec) UO2-4x4x4-autofit.inp -948.240950199978670 OK ( 1.13 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.14 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.33 sec) UO2-2x2x2-coord-0.inp -77.461096471996328 OK ( 0.20 sec) UO2-2x2x2-coord-1.inp -77.461096471996328 OK ( 0.18 sec) UO2-2x2x2-coord-2.inp -77.461096471996413 OK ( 0.20 sec) UO2-2x2x2-coord-3.inp -77.461096471996271 OK ( 0.23 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422832 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-7-1 (42 of 249) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-3 (54 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ot (55 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-kp-1 c_1.inp -45.10384660417797 OK ( 4.76 sec) c_2.inp -45.68042106170803 OK ( 11.80 sec) c_3.inp -45.66762356228021 OK ( 6.43 sec) c_4.inp -45.66762356228023 OK ( 6.45 sec) c_5.inp -46.02680478900356 OK ( 3.65 sec) c_6.inp -45.65758013574601 OK ( 3.35 sec) c_gapw.inp -302.06260708400953 OK ( 7.14 sec) c_gapwxc.inp -45.66746891705014 OK ( 6.09 sec) cn_1.inp -49.27303752713274 OK ( 6.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-kp-1 (48 of 249) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-1 (56 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 11.04 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 10.70 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 10.71 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 10.47 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 9.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-slab (50 of 249) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ps-implicit-2-1 (57 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083593311 OK ( 6.67 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083454636 OK ( 18.68 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.59 sec) H2O-ADMMS.inp -16.85334183947312 OK ( 3.49 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905329 OK ( 23.28 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257268 OK ( 30.07 sec) O2-triplett-ADMMS.inp -31.21968910736423 OK ( 5.30 sec) H2O-ADMMS-OPTX.inp -16.85655784132831 OK ( 2.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-admm-qps (46 of 249) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-rtp-3 (58 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.84 sec) base2.inp -4.08611630192434 OK ( 5.24 sec) base3.inp -4.08519715577319 OK ( 10.11 sec) str1.inp -4.08612900850098 OK ( 5.14 sec) str2.inp -32.67544573650539 OK ( 29.23 sec) str3.inp -4.08521550626913 OK ( 29.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/DFTB/regtest-scc-2 (53 of 249) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dft-vdw-corr-3 (59 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673132 OK ( 21.53 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 15.63 sec) Hplus_dbl_cstr_md.inp -0.240556884150053 OK ( 7.99 sec) H2O_dbl_cstr_otcg.inp -17.21985837788912 OK ( 9.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ps-implicit-2-1 (57 of 249) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-opt (60 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.31 sec) C2H4.inp -13.40449179372097 OK ( 1.44 sec) He2_ddapc_constraint.inp -5.12409717641072 OK ( 1.93 sec) He2_ddapc_constraint-2.inp -45.93866488656912 OK ( 2.12 sec) He2_ddapc_constraint-3.inp -6.83736408143842 OK ( 2.59 sec) He2_none.inp -5.14307655580282 OK ( 1.10 sec) He2_none_full_all.inp -5.14633419449008 OK ( 2.63 sec) He2_none_full_single.inp -5.14635296460523 OK ( 1.91 sec) He2_none_full_inverse.inp -5.14635321492166 OK ( 2.14 sec) He2_lumos.inp - OK ( 6.99 sec) H2O-geo-ot-evals.inp -16.79779859561391 OK ( 0.94 sec) H2O-geo-ot-mols.inp -33.56384349081976 OK ( 1.48 sec) H2O-geo-ot-pdos.inp -17.11010057083331 OK ( 3.06 sec) H2O-geo-pdos.inp -17.11090886162136 OK ( 2.31 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 4.51 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083336 OK ( 5.70 sec) H2O-geo-pdos_comp_list.inp -17.11090886166302 OK ( 4.31 sec) H2O-geo-ot-lumo-all.inp -17.08951226957507 OK ( 3.28 sec) sic_ddapc_rt.inp -13.49756230180988 OK ( 1.13 sec) He2_ddapc_constraint-4.inp -5.11306984458352 OK ( 2.11 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 7.33 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 4.19 sec) sic_energy.inp -16.68885651350374 OK ( 0.45 sec) C2H4-elf.inp -13.40989428665441 OK ( 0.87 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.19 sec) He_a_xz.inp -2.79892418663782 OK ( 0.17 sec) He_a_yz.inp -2.79892418663782 OK ( 0.17 sec) He_a_xy.inp -2.79892418663782 OK ( 0.21 sec) He_a_x.inp -2.79893091482718 OK ( 0.19 sec) He_a_y.inp -2.79893091482718 OK ( 0.18 sec) He_a_z.inp -2.79893091482718 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ot (55 of 249) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hfx-block (61 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945006 OK ( 0.52 sec) NO2_lsd.inp -41.80953286582600 OK ( 1.41 sec) Ar-2.inp -21.04944232945007 OK ( 0.58 sec) Ar-3.inp -21.04610871679238 OK ( 0.35 sec) H2O_tddfpt.inp - OK ( 3.52 sec) H2O-tddfpt-saop.inp -17.25120086999038 OK ( 6.59 sec) Ar-4.inp -21.02354170107187 OK ( 1.00 sec) Ar-5.inp -20.99356122928002 OK ( 0.50 sec) pyridine.inp -57.88808977114638 OK ( 1.21 sec) Ar-12.inp -20.98454527375586 OK ( 0.18 sec) Ar-6.inp -63.10192148105189 OK ( 0.32 sec) Ar-7.inp -63.10192148105186 OK ( 0.33 sec) Ar-8.inp -63.10192148105187 OK ( 0.33 sec) Ar-9.inp -63.29915444324065 OK ( 0.49 sec) Ar-10.inp -63.29916456439323 OK ( 0.40 sec) Ar-11.inp -63.29916456439325 OK ( 0.42 sec) Ar-13.inp -21.19887771998748 OK ( 1.24 sec) K2.inp -0.37652979291129 OK ( 0.81 sec) H2.inp -1.06345574964568 OK ( 0.29 sec) H2O-geoopt.inp -17.15265558923488 OK ( 1.08 sec) H2O-fixed.inp -17.15247383311389 OK ( 1.22 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.41 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.42 sec) H2-inpp.inp - OK ( 0.36 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.27 sec) core_pp_1.inp -17.06757316657722 OK ( 0.29 sec) core_pp_2.inp -16.52445511125475 OK ( 0.41 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.11 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.33 sec) Ar-fine-1.inp -21.10344502369166 OK ( 0.30 sec) H2O-none.inp -17.64549062021285 OK ( 0.23 sec) H2O-noheader.inp -17.64549062021285 OK ( 0.26 sec) h4.t1.inp -2.09271001057167 OK ( 0.26 sec) h4.t2.inp -1.16908577342979 OK ( 0.33 sec) h4.t3.inp -2.02728809228231 OK ( 0.34 sec) h4.t4.inp 2.20545334176725 OK ( 0.34 sec) h4.t5.inp -2.09271001057167 OK ( 0.26 sec) h2.t1.inp -1.13667556231480 OK ( 3.04 sec) h2.t2.inp -1.13667556231480 OK ( 2.93 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 11.51 sec) Li2-1-nSCF-EV.inp -3.56444711606908 OK ( 0.45 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.49 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.45 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.51 sec) Ne_debug.inp -34.33457110273914 OK ( 2.16 sec) ghost_md.inp 0.00000000000000 OK ( 1.49 sec) hf.inp -19.51410572392130 OK ( 0.20 sec) He_PBE.inp -1.14398524502663 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-1 (56 of 249) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ls-rtp (62 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.29 sec) ch2o-2.inp -5.75087368892706 OK ( 0.11 sec) ch2o-3.inp -5.75463060809440 OK ( 0.36 sec) H+.inp 0.23499952945092 OK ( 0.47 sec) ch2o-4.inp -5.75087369849489 OK ( 0.40 sec) ch2o-5.inp -5.75463063389098 OK ( 1.44 sec) ch2o.inp -5.75087391751537 OK ( 0.11 sec) ch2o-r.inp -5.75087391754637 OK ( 0.11 sec) ch2o-p.inp -5.75087391754637 OK ( 0.14 sec) co.inp -5.04980895105760 OK ( 0.08 sec) h2o-1.inp -130.55701160134805 OK ( 1.60 sec) h2o-2.inp -130.54671457543000 OK ( 1.39 sec) h2o-3.inp -130.53135445145836 OK ( 1.70 sec) h2o-4.inp -130.55701202522698 OK ( 1.62 sec) h2o.inp -130.41378131485652 OK ( 0.75 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 2.07 sec) ch2o-ot1.inp -5.75817760657271 OK ( 0.22 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.21 sec) ch2o-ot3.inp -5.74238713882780 OK ( 0.24 sec) ch2o-ot4.inp -5.71482283252282 OK ( 0.19 sec) ch2o-ot6.inp -5.72519022607779 OK ( 0.14 sec) h2o-5.inp -130.55701160134805 OK ( 1.83 sec) test-lsd.inp -5.75878702495210 OK ( 1.01 sec) fa_atprop.inp -5.75463073188988 OK ( 0.34 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.17 sec) h2o_atprop.inp -130.55609411129302 OK ( 5.05 sec) h2o_md.inp -130.43511524968505 OK ( 3.27 sec) h2o_emd.inp -4.06522754234820 OK ( 2.74 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.04 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 4.14 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 1.84 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 2.16 sec) h2o_disp1.inp -130.41378131485652 OK ( 1.06 sec) h2o_disp2.inp -130.75835613183926 OK ( 0.97 sec) h2o_disp3.inp -130.76542984866688 OK ( 4.14 sec) h2o-6.inp -131.25337252595810 OK ( 4.36 sec) h2o-7.inp -131.26536755467671 OK ( 5.71 sec) h2o-atprop1.inp -130.77763634728427 OK ( 5.60 sec) h2o-atprop2.inp -131.68099550861828 OK ( 5.77 sec) h2o-atprop3.inp -131.33465894123029 OK ( 3.96 sec) c_kp1.inp -13.76936383448731 OK ( 7.68 sec) c_kp2.inp -13.76786043591555 OK ( 6.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/DFTB/regtest-scc (52 of 249) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/SE/regtest-force-mixing (63 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.46 sec) H+.TI.inp 0.01842623370778 OK ( 0.43 sec) He2H-.inp -0.64219584509871 OK ( 0.37 sec) H+-bloechl.inp 0.01842328533408 OK ( 0.27 sec) He2H-bloechl-md.inp -0.53855807719278 OK ( 0.68 sec) He2H-bloechl.inp -0.33998448719932 OK ( 0.29 sec) H2O-bloechl.inp -17.15579833538229 OK ( 1.78 sec) H2O-bloechl-Spl.inp -17.15578542659974 OK ( 1.84 sec) H2O-bloechl-restraint.inp -17.14839328274235 OK ( 2.16 sec) CN.inp 0.751382 OK ( 0.38 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 1.26 sec) 2H2O_bsse.inp -0.000221 OK ( 1.13 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.78 sec) 3H2O_bsse.inp -1.271091 OK ( 2.99 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 2.88 sec) OH-H2O-bsse.inp -0.112213 OK ( 4.91 sec) H2O-langevin-1.inp -17.14549194477159 OK ( 0.83 sec) H2O-langevin-2.inp -17.14566019283183 OK ( 0.55 sec) H2O-ref-1.inp -17.14023455321826 OK ( 0.77 sec) H2O-ref-2.inp -17.14023455852142 OK ( 0.60 sec) H2O-ata.inp -17.14619635073960 OK ( 0.73 sec) CN-lowdin.inp 1.000000 OK ( 0.46 sec) H-ROKS.inp -0.47437344090953 OK ( 0.53 sec) N-ROKS.inp -9.72861898224371 OK ( 0.70 sec) O2-ROKS.inp -31.86289250210088 OK ( 2.25 sec) H+solv1.inp -0.10460403923647 OK ( 1.41 sec) H2O-solv.inp -14.76967241572267 OK ( 1.75 sec) H2O-solv2.inp -14.76967241572268 OK ( 1.68 sec) H2O-xc_none.inp -13.34544335665427 OK ( 1.32 sec) dynamics.inp -15.53408184163947 OK ( 0.34 sec) CH3OH.inp - OK ( 0.55 sec) rsgrid-dist-2.inp -17.15330028497961 OK ( 1.37 sec) rsgrid-dist-3.inp -16.47649111001174 OK ( 1.99 sec) dynamics-2.inp -17.19699427513456 OK ( 1.77 sec) ghost_overlap.inp -17.10554013166115 OK ( 1.19 sec) ghost_overlap_vdw.inp -17.10561530236842 OK ( 1.26 sec) NO2-mulliken.inp 1.000000 OK ( 1.64 sec) NO2-lowdin.inp 1.000000 OK ( 1.72 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046759 OK ( 0.67 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235402 OK ( 4.44 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571111 OK ( 16.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-3 (54 of 249) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-xc (64 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 4.00 sec) wfn_mix_1.inp -16.04727679179204 OK ( 2.13 sec) wfn_mix_2.inp -17.19408422718462 OK ( 8.85 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 6.69 sec) wfn_mix_loc-1.inp -16.86459883779112 OK ( 2.21 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 7.47 sec) wfn_mix_loc_mark-1.inp -16.75084004876532 OK ( 1.50 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.43 sec) H2O-delta-01.inp -16.81088193410584 OK ( 6.61 sec) H2O-delta-02.inp -17.17819891050733 OK ( 3.40 sec) H2O-delta-03.inp -16.81088185881393 OK ( 6.42 sec) H2O-delta-04.inp -17.17819854564470 OK ( 3.14 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 4.44 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 2.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-rtp-3 (58 of 249) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hfx-wfn-fitting (65 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498875 OK ( 13.07 sec) H-B3LYP-q1.inp 2.5421529806 OK ( 13.34 sec) O-B97-q6.inp 0.0006817005 OK ( 13.97 sec) O-PBE0-q6.inp 2055.4452302579 OK ( 25.09 sec) O_KG.inp 0.9385716532E-01 OK ( 0.07 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.09 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.35 sec) C_nlcc_3.inp 21.5218388260 OK ( 6.08 sec) C_nlcc_4.inp 1226.0346314526 OK ( 35.52 sec) upf1.inp -5.352864657647 OK ( 0.72 sec) upf2.inp -5.363886120382 OK ( 0.59 sec) ecp1.inp -5.362932801635 OK ( 0.07 sec) ecp2.inp -5.362932801635 OK ( 0.09 sec) ecp3.inp -14.882766372377 OK ( 0.10 sec) C_basis1.inp -37.747721651890 OK ( 0.24 sec) C_basis2.inp -37.728835366125 OK ( 0.04 sec) C_basis3.inp -13.923782735900 OK ( 0.24 sec) C_grb.inp -5.360945665362 OK ( 0.56 sec) Li_NLCC.inp 0.5527955347 OK ( 2.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/ATOM/regtest-pseudo (51 of 249) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-tddfpt (66 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863481 OK ( 3.35 sec) argon06.inp -85.15930663357969 OK ( 1.77 sec) argon07.inp -84.99398235205160 OK ( 3.57 sec) argon08.inp -85.02799062154807 OK ( 3.80 sec) argon09.inp -85.03363749232179 OK ( 2.06 sec) argon10.inp -85.03362446785526 OK ( 2.18 sec) argon11.inp -84.67837136853495 OK ( 3.89 sec) argon12.inp -84.67843111943681 OK ( 5.19 sec) argon13.inp -84.82011187226243 OK ( 3.25 sec) argon14.inp -84.69943317947255 OK ( 1.99 sec) argon-beef.inp -42.46387625350553 OK ( 6.45 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.31 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.30 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 4.10 sec) dftd3bj_t4.inp -84.2983390350 OK ( 2.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dft-vdw-corr-3 (59 of 249) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-libxc (67 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072631 OK ( 7.20 sec) CH3-PBE0.inp -7.36936246289280 OK ( 5.62 sec) CH3-PBE0_TC.inp -7.35880126708421 OK ( 12.95 sec) CH4-HSE06.inp -8.07752172778332 OK ( 5.18 sec) CH4-PBE0.inp -8.07859057522323 OK ( 3.88 sec) CH4-PBE0_TC.inp -8.06493647353852 OK ( 9.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hfx-wfn-fitting (65 of 249) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ps-implicit-2-2 (68 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414315 OK ( 8.83 sec) H2-block-02.inp -5.92585104414315 OK ( 8.89 sec) H2-block-03.inp -5.92585104414315 OK ( 9.34 sec) H2-block-04.inp -5.92585104414315 OK ( 9.44 sec) H2-block-05.inp -6.05772455347402 OK ( 2.23 sec) H2-block-06.inp -5.79943194406138 OK ( 14.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hfx-block (61 of 249) done in 58.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.03 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.01 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.03 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.02 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444427 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443194966 OK ( 7.58 sec) 3H2_PBE.inp -0.79527067237464 OK ( 12.94 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 8.35 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 13.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-xc (64 of 249) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-6-2 (70 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-1 (69 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055455 OK ( 3.24 sec) H2O-ls-emd-ewindow.inp 0.05293807927658 OK ( 2.38 sec) H2O-ls-emd-ngs.inp -17.02550719537105 OK ( 1.20 sec) H2O-ls-rtp-bch.inp -17.08907706661390 OK ( 1.30 sec) H2O-ls-rtp.inp -17.08907732640686 OK ( 2.00 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640686 OK ( 0.66 sec) H2O-ls-emd-scf-restart.inp -17.08906866055454 OK ( 0.79 sec) H2O-ls-emd-mcweeny.inp -17.08906866055459 OK ( 2.92 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336039 OK ( 1.05 sec) emd-KG.inp -18.11820168793887 OK ( 1.76 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 1.86 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.77 sec) H2O-ls-emd-mixing.inp -17.08894042535785 OK ( 6.09 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817139 OK ( 33.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ls-rtp (62 of 249) done in 68.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543738 OK ( 0.43 sec) geo_opt_cg_2pnt.inp -35.282422123859675 OK ( 0.39 sec) geo_opt_cg_fit.inp -35.282422125840128 OK ( 0.76 sec) geo_opt_cg_gold.inp -35.282422125930751 OK ( 0.64 sec) geo_opt_lbfgs.inp -35.282422125160920 OK ( 0.27 sec) cell_opt_direct_bfgs.inp -35.644084205321654 OK ( 0.65 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340775 OK ( 0.69 sec) cell_opt_direct_cg_gold.inp -35.644084195146803 OK ( 1.88 sec) cell_opt_direct_lbfgs.inp -35.644084204149408 OK ( 0.38 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653599 OK ( 2.17 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151383886 OK ( 1.25 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203937879 OK ( 2.65 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084203257002 OK ( 2.06 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084181672085 OK ( 0.88 sec) cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 0.48 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241958 OK ( 0.41 sec) cs_geo_opt_cg_fit.inp -34.165775838192246 OK ( 1.03 sec) cs_geo_opt_cg_gold.inp -34.165775835825656 OK ( 0.98 sec) cs_geo_opt_lbfgs.inp -34.165775670048319 OK ( 0.19 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233512 OK ( 0.67 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049041 OK ( 0.52 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869391572 OK ( 2.29 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212185 OK ( 0.29 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767862 OK ( 1.40 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395701622016 OK ( 0.77 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859426573 OK ( 1.65 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865803822 OK ( 1.35 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395838620418 OK ( 0.88 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266696 OK ( 0.49 sec) cell_sym_cubic.inp -129.122479134406177 OK ( 1.92 sec) cell_sym_hexagonal.inp -129.052065329904423 OK ( 2.40 sec) cell_sym_monoclinic.inp -129.286370318530714 OK ( 2.07 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702937865 OK ( 1.95 sec) cell_sym_none.inp -129.286370325785413 OK ( 1.91 sec) cell_sym_orthorhombic.inp -129.286369453790570 OK ( 1.89 sec) cell_sym_rhombohedral.inp -129.034371050828042 OK ( 1.53 sec) cell_sym_tetragonal_ab.inp -129.236924357200962 OK ( 1.73 sec) cell_sym_tetragonal_ac.inp -129.221951274527385 OK ( 1.44 sec) cell_sym_tetragonal_bc.inp -129.123186086820425 OK ( 1.79 sec) cell_sym_tetragonal.inp -129.236924326799567 OK ( 1.66 sec) cell_sym_triclinic.inp -129.286370330176766 OK ( 2.00 sec) cell_opt_constraint_none.inp -1210.562919203139245 OK ( 1.68 sec) cell_opt_constraint_xy.inp -1210.460826328993790 OK ( 1.89 sec) cell_opt_constraint_z.inp -1210.524637046914677 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-opt (60 of 249) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-lvlshift (72 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-12 (71 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 61.75 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 12.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/SE/regtest-force-mixing (63 of 249) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-plus_u (73 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 3.72 sec) H2O_tddfpt-t-1.inp 0.304926E+00 OK ( 5.11 sec) NO_tddfpt-s-1.inp 0.403576E+00 OK ( 10.21 sec) NO_tddfpt-t-1.inp 0.370441E+00 OK ( 10.47 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 3.35 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 4.13 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 10.67 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 3.39 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 4.87 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 8.89 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 11.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-tddfpt (66 of 249) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ps-implicit-1-3 (74 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249489 OK ( 7.03 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 7.06 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272540 OK ( 6.80 sec) si8_noort_broy_wc_direct_ene.inp 555.1772188808 OK ( 7.53 sec) si8_lsd_broy_stm.inp -30.92831595105479 OK ( 3.00 sec) si8_lsd_broy_wc_ene.inp 1440.4657846426 OK ( 2.44 sec) si8_lsd_broy_wc.inp 2032.3804960935 OK ( 2.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-6-2 (70 of 249) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-admm-4 (75 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886947 OK ( 16.76 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 19.10 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 10.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ps-implicit-2-2 (68 of 249) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/ATOM/regtest-1 (76 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581143 OK ( 3.23 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469096 OK ( 3.82 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454131 OK ( 3.89 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 7.52 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581142 OK ( 2.67 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997488 OK ( 2.75 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454520 OK ( 7.07 sec) H2O-tpssx_libxc.inp -33.88300963207325 OK ( 1.37 sec) diamond_br89_libxc_uks.inp -11.06581614935770 OK ( 18.29 sec) diamond_br89_libxc.inp -11.06581614935770 OK ( 9.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-libxc (67 of 249) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gw-ic-model (77 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 5.31 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 5.78 sec) c2h2-gpw-off.inp -12.47387109222237 OK ( 5.76 sec) c2h2-gpw-off.inp 0.261219 OK ( 5.80 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 5.73 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 5.88 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 5.41 sec) c2h2-gpw-restore.inp 0.261219 OK ( 5.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-lvlshift (72 of 249) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-almo-md (78 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205271741 OK ( 0.32 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 4.44 sec) H2O-qmmm-gauss-2.inp -16.86188849951897 OK ( 0.57 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 0.75 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.39 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 0.59 sec) H2O-qmmm-gauss-6.inp -16.78375982392698 OK ( 0.66 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 0.62 sec) H2O-qmmm-gauss-8.inp -16.87501328402681 OK ( 0.63 sec) H2O-qmmm-gauss-9.inp -16.69361998788067 OK ( 0.48 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 0.48 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.83 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 0.64 sec) H2O-qmmm-gauss-13.inp -16.67363982385441 OK ( 1.23 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.03 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 2.91 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.63 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.28 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.30 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 1.97 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.13 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 10.65 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359774 OK ( 14.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-1 (69 of 249) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-pao-1 (79 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 5.38 sec) IC_wavefunction_update.inp -2.50 OK ( 7.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gw-ic-model (77 of 249) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ri-mp2 (80 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133892 OK ( 1.28 sec) H2O-rks-otcg.inp 0.00810424611348 OK ( 2.04 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 1.44 sec) H2O-uks-otcg.inp 0.00708256763212 OK ( 2.88 sec) H2O-rks-diag-mulliken.inp 0.04016461184323 OK ( 1.36 sec) H2O-rks-otcg-mulliken.inp 0.04016161499366 OK ( 2.34 sec) H2O-uks-diag-mulliken.inp 0.04340477284228 OK ( 1.42 sec) H2O-uks-otcg-mulliken.inp 0.04340807278622 OK ( 2.53 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 0.77 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.30 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 0.92 sec) H2O-uks-otcg-lowdin.inp 0.03279099850836 OK ( 1.27 sec) H2O-rks-u_ramping.inp 0.04016157929254 OK ( 4.56 sec) H2O-uks-u_ramping.inp 0.04016672581997 OK ( 7.70 sec) H2O-rks-u_ramping_reset.inp 0.04016030388012 OK ( 6.35 sec) H2O-uks-u_ramping_reset.inp 0.04016518528847 OK ( 10.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-plus_u (73 of 249) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-almo-2 (81 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 0.71 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 0.71 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.14 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.11 sec) water_massive.inp -0.643671130284E+01 OK ( 0.62 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 0.72 sec) acn-3.inp - OK ( 1.01 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.14 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.13 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.18 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.11 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.57 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.33 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.43 sec) test_pair.inp -0.138093943980071 OK ( 0.10 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 ( 0.85 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 0.73 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 0.75 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 0.79 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.15 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.15 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.30 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.34 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 0.71 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 0.69 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.78 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 0.79 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 0.81 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.76 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 0.78 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 0.86 sec) interface.inp -0.582242994901E+00 OK ( 0.10 sec) interface-2.inp - OK ( 0.08 sec) mfi_geo.inp 0.1229559807 OK ( 0.62 sec) mfi_geo2.inp 0.0119785072 OK ( 0.82 sec) mfi_geo3.inp 0.0000039863 OK ( 1.31 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.64 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.64 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.63 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.53 sec) argon_opt_cell.inp -0.1961398031 OK ( 9.46 sec) argon_opt_cell_ks.inp -0.1951725087 OK ( 6.81 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.96 sec) Si_tersoff.inp -4.9278652447 OK ( 1.83 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.44 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.42 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.11 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.11 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-12 (71 of 249) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nonortho (82 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 3.70 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824591 OK ( 3.16 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540838 OK ( 2.82 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824591 OK ( 3.02 sec) MD-1.inp -8.09070010110269 OK ( 10.98 sec) MD-2_OT.inp -8.08815690727264 OK ( 10.42 sec) MD-2_no_OT.inp -8.08817594712133 OK ( 10.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-admm-4 (75 of 249) done in 49.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 10.22 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 8.95 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739783 OK ( 1.73 sec) Ar_spatial_dep_dielec.inp -33.08869360710990 OK ( 7.09 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 19.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ps-implicit-1-3 (74 of 249) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gapw-4 (83 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/SE/regtest (84 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653663 OK ( 8.19 sec) almo-md-full-x-then-scf.inp -136.986095053499298 OK ( 12.61 sec) almo-md-no-aspc.inp -136.473484271103160 OK ( 4.62 sec) xalmo-scf-md.inp -136.705599282831713 OK ( 8.83 sec) almo-md.inp -136.622582483465891 OK ( 5.15 sec) almo-md-wannier.inp -136.473478972490227 OK ( 3.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-almo-md (78 of 249) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-7-2 (85 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nonortho graphite.inp -0.192814784514E+02 OK ( 0.97 sec) graphite2.inp -0.192700098656E+02 OK ( 1.11 sec) graphite3.inp -0.192814784413E+02 OK ( 1.00 sec) graphite-stm.inp - OK ( 7.76 sec) graphite-lumo.inp -15.517030 OK ( 2.23 sec) graph_b111.inp 2.15955388E+01 OK ( 9.04 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 11.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nonortho (82 of 249) done in 38.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557669712708 OK ( 7.20 sec) RI_MP2_H2O_MME.inp -17.054236987683783 OK ( 2.96 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834589 OK ( 4.76 sec) RI_MP2_CH3.inp -7.284101370683140 OK ( 5.07 sec) opt_basis_O_ext_init.inp -0.09704622648057 OK ( 6.55 sec) opt_basis_O_auto_gen.inp -0.09700205817474 OK ( 7.54 sec) opt_basis_O_num_func.inp -0.09706593603221 OK ( 6.73 sec) RI_MP2_CH3_auto.inp -7.284024028956114 OK ( 4.55 sec) RI_MP2_H2O_svd.inp -17.049450983959130 OK ( 3.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ri-mp2 (80 of 249) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hfx-periodic (87 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/ATOM/regtest-1 Ac.inp -24338.791030113942 OK ( 0.06 sec) Ag.inp -5315.691187428853 OK ( 0.42 sec) Al.inp -242.815232497782 OK ( 0.26 sec) Am.inp -30427.792798441231 OK ( 0.49 sec) Ar.inp -526.694446799817 OK ( 0.24 sec) As.inp -2260.822276847668 OK ( 0.38 sec) At.inp -21838.167125322681 OK ( 0.07 sec) Au.inp -19017.203789897998 OK ( 0.14 sec) Ba.inp -8135.267022793078 OK ( 0.10 sec) Be.inp -12.028666750855 OK ( 0.05 sec) Bi.inp -21538.492056252151 OK ( 0.61 sec) B.inp -24.642996122822 OK ( 0.28 sec) Bk.inp -29092.102935137074 OK ( 0.24 sec) Br.inp -2573.230344502088 OK ( 0.08 sec) Ca.inp -36.624348718726 OK ( 0.10 sec) Cd.inp -4755.162250522530 OK ( 0.03 sec) Ce.inp -7580.953295739556 OK ( 0.19 sec) Cf.inp -32945.088998310326 OK ( 0.11 sec) C.inp -37.800453482379 OK ( 0.27 sec) Cl.inp -12.014421996940 OK ( 0.07 sec) Cm.inp -32145.587504854739 OK ( 0.12 sec) Co.inp -1380.064008932945 OK ( 0.26 sec) Cr.inp -1048.280115347603 OK ( 0.25 sec) Cs.inp -7783.852858866894 OK ( 0.39 sec) Cu.inp -1660.947580362264 OK ( 0.41 sec) Dy.inp -12424.359254432266 OK ( 0.30 sec) Er.inp -13365.376348109601 OK ( 0.26 sec) Es.inp -28975.418149043020 OK ( 0.03 sec) Eu.inp -11038.900942216127 OK ( 0.32 sec) Fe.inp -1269.185907354047 OK ( 0.05 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344746 OK ( 0.27 sec) Fr.inp -24256.533496929904 OK ( 0.30 sec) Ga.inp -141.305136524845 OK ( 0.09 sec) Gd.inp -10382.687670791551 OK ( 0.20 sec) Ge.inp -2076.605271023549 OK ( 0.50 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084746 OK ( 0.24 sec) Hg.inp -18489.969415112191 OK ( 0.56 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656393 OK ( 0.29 sec) I.inp -6277.337937891360 OK ( 0.03 sec) In.inp -5742.002592064518 OK ( 0.35 sec) Ir.inp -16809.392853649337 OK ( 0.39 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503379 OK ( 0.09 sec) La.inp -8907.178393447975 OK ( 0.10 sec) Li.inp -7.448964316275 OK ( 0.04 sec) Lr.inp -33560.761446558769 OK ( 0.16 sec) Lu.inp -13847.754838319988 OK ( 0.11 sec) Md.inp -32034.920390459163 OK ( 0.15 sec) Mg.inp -199.838235999810 OK ( 0.03 sec) Mn.inp -1148.426745992361 OK ( 0.20 sec) Mo.inp -7.280764062212 OK ( 0.07 sec) Na.inp -162.164361900050 OK ( 0.50 sec) Nb.inp -3788.706944734594 OK ( 0.18 sec) Nd.inp -9285.360557295469 OK ( 0.48 sec) Ne.inp -128.741292431383 OK ( 0.41 sec) Ni.inp -1507.584369129009 OK ( 0.41 sec) N.inp -54.324392743876 OK ( 0.09 sec) No.inp -32781.062987846977 OK ( 0.12 sec) Np.inp -26324.227023421903 OK ( 0.10 sec) O.inp -74.916452218172 OK ( 0.09 sec) Os.inp -16293.593739778882 OK ( 0.19 sec) Pa.inp -25009.637645804327 OK ( 0.17 sec) Pb.inp -19523.620036653545 OK ( 0.38 sec) Pd.inp -4937.941493761923 OK ( 0.43 sec) P.inp -341.025422074613 OK ( 0.64 sec) Pm.inp -9651.249736044905 OK ( 0.21 sec) Po.inp -20670.502303047491 OK ( 0.24 sec) Pr.inp -8895.969300207924 OK ( 0.23 sec) Pt.inp -16995.855824396447 OK ( 0.22 sec) Pu.inp -27028.459891878836 OK ( 0.45 sec) Ra.inp -14723.104398983778 OK ( 0.14 sec) Rb.inp -2936.319637163678 OK ( 0.47 sec) Re.inp -15779.783125021460 OK ( 0.12 sec) Rh.inp -4682.991529519675 OK ( 0.07 sec) Rn.inp -21819.776384259429 OK ( 0.52 sec) Ru.inp -4438.882360361487 OK ( 0.25 sec) Sb.inp -6310.230407621432 OK ( 0.19 sec) Sc.inp -758.665287388327 OK ( 0.20 sec) Se.inp -2401.120959563853 OK ( 0.29 sec) Si.inp -289.360567005379 OK ( 0.25 sec) S.inp -398.093297681921 OK ( 0.27 sec) Sm.inp -10038.122558654821 OK ( 0.45 sec) Sn.inp -6019.814831869672 OK ( 0.24 sec) Sr.inp -3129.388218546489 OK ( 0.21 sec) Ta.inp -14795.474901677388 OK ( 0.28 sec) Tb.inp -11229.649115708387 OK ( 0.16 sec) Tc.inp -4206.714144398888 OK ( 0.11 sec) Te.inp -6614.277191170432 OK ( 0.34 sec) Th.inp -24362.665311390010 OK ( 0.33 sec) Ti.inp -849.069869775763 OK ( 0.28 sec) Tl.inp -18964.980392422749 OK ( 0.15 sec) Tm.inp -12943.673231341261 OK ( 0.43 sec) U.inp -25598.130377186058 OK ( 0.58 sec) V.inp -941.660675122609 OK ( 0.07 sec) W.inp -15283.018032218415 OK ( 0.23 sec) Xe.inp -5307.534782330837 OK ( 0.17 sec) Yb.inp -13395.794054369186 OK ( 0.14 sec) Y.inp -3333.557345854179 OK ( 0.12 sec) Zn.inp -1699.535304184784 OK ( 0.07 sec) Zr.inp -3536.662607697576 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/ATOM/regtest-1 (76 of 249) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hybrid-4 (88 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nmr-uks-1 (86 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911983 OK ( 0.81 sec) H2_pao_exp.inp -1.160920889690758 OK ( 13.69 sec) H2_pao_fock.inp -1.160920879044446 OK ( 12.70 sec) H2_pao_rotinv.inp -1.160920882471174 OK ( 3.18 sec) H2_pao_gth.inp -1.160920853940896 OK ( 8.07 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.42 sec) H2_pao_exp_checkgrad.inp - OK ( 1.53 sec) H2_pao_fock_checkgrad.inp - OK ( 3.18 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.97 sec) H2_pao_gth_checkgrad.inp - OK ( 6.89 sec) H2_pao_fock_checkforces.inp - OK ( 2.57 sec) H2_pao_rotinv_checkforces.inp - OK ( 2.59 sec) H2O_hybrid_ML.inp -17.187378917394305 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-pao-1 (79 of 249) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gapw (89 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992089 OK ( 2.63 sec) almo-no-deloc.inp -137.557304848837759 OK ( 2.24 sec) s-almo-no-deloc.inp -376.100811006942308 OK ( 3.59 sec) FH-chain.inp -98.108319996672265 OK ( 3.29 sec) ion-pair.inp -115.006279649268080 OK ( 23.64 sec) LiF.inp -127.539319485645422 OK ( 5.42 sec) zero-electron-frag.inp -98.728605260047317 OK ( 4.82 sec) matrix-iterate.inp -127.379124535900814 OK ( 6.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-almo-2 (81 of 249) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nmr-6 (90 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gapw-4 CO.inp -111.98853660284681 OK ( 0.71 sec) CO_xastpxfh.inp -92.34078808086214 OK ( 1.80 sec) CO_xastpxfh_locall.inp -92.76703520816082 OK ( 2.15 sec) CO_xastpxfh_150Ry.inp -92.84739365620344 OK ( 2.94 sec) CO_xastpxfh_pdos.inp -92.34078808086214 OK ( 2.74 sec) H2O_gpw.inp -17.10774257571125 OK ( 3.04 sec) Ne-BP.inp -128.04346037104077 OK ( 2.37 sec) H2O_gpw_full_gapw.inp -17.10774257571107 OK ( 2.38 sec) H2O_Onopaw.inp -17.10774257571108 OK ( 2.31 sec) H2O_allnopaw.inp -16.14000416608487 OK ( 8.36 sec) H2O_Hnopaw_pp.inp -14.67461511721947 OK ( 0.35 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.02 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.11 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.04 sec) H2O_Onopaw_gop.inp -17.10699808931054 OK ( 2.29 sec) Fe.inp -1169.32261586004188 OK ( 0.56 sec) H2O_constant_extpot_GAPW.inp -17.15693243216041 OK ( 2.16 sec) H2O_uniform_efield_GAPW.inp -17.15696477358602 OK ( 3.46 sec) O2_xas_beta_spin.inp -20.79715367779681 OK ( 3.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gapw-4 (83 of 249) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ot-1 (91 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.53 sec) mol.inp -0.713831957463E+02 OK ( 15.00 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.18 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.19 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.08 sec) water_3_fdbg.inp -348.94150458005089 OK ( 1.38 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.54 sec) water_3_full.inp -12.8190719912 OK ( 0.88 sec) water_3_full_num.inp -12.8190719693 OK ( 0.88 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.47 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.70 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.98 sec) zwitt.inp -0.336338875788E+02 OK ( 3.54 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 5.28 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 4.75 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 4.82 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 6.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/SE/regtest (84 of 249) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-cdft (92 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.34 sec) CH4-PBE0_TC.inp -7.94392207396058 OK ( 3.93 sec) CH3-PBE0_TC.inp -7.34351803812911 OK ( 4.68 sec) CH3-PBE0_TC_LRC.inp -7.35848767040132 OK ( 6.25 sec) CH4-PBE0_TC_LRC.inp -7.96099821194751 OK ( 4.94 sec) farming-1.inp - OK ( 7.62 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853491 OK ( 1.37 sec) Ne-periodic-shortrange.inp -772.98184640120974 OK ( 5.83 sec) wB97X-V.inp -1.11098988553660 OK ( 2.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hybrid-4 (88 of 249) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest-2-2 (93 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420373 OK ( 0.17 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482422974 OK ( 0.18 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549266 OK ( 0.33 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310697 OK ( 0.31 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672373 OK ( 0.38 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741824 OK ( 0.35 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333186 OK ( 0.33 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839851 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699479 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 0.41 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.33 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.32 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843842 OK ( 0.34 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997935 OK ( 0.32 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055707 OK ( 0.35 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735594 OK ( 0.37 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.44 sec) UO2-switch2binary_restart-1.inp -77.426302152735076 OK ( 0.46 sec) UO2-switch2binary_restart-2.inp -77.379440574247923 OK ( 0.42 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358921 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 1.21 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 1.40 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617041 OK ( 1.01 sec) UO2-2x2x2-genpot_units.inp -77.461096432231145 OK ( 0.48 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.24 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309443 OK ( 1.04 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722188 OK ( 0.38 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 1.32 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.32 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101319 OK ( 0.92 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618369 OK ( 0.42 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459780 OK ( 1.17 sec) UO2-2x2x2-cascade-1.inp -77.223324647988534 OK ( 2.69 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455317 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089553 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549266 OK ( 0.29 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266393 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972909 OK ( 0.27 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232766 OK ( 0.29 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543701 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915578 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499331 OK ( 0.27 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070495 OK ( 0.41 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068278 OK ( 0.17 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070594 OK ( 0.24 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853882 OK ( 0.99 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851778 OK ( 0.17 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854564 OK ( 0.35 sec) UO2-4x4x4-fixd.inp -619.588154772236066 OK ( 0.62 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 0.99 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 0.99 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.23 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-7-2 (85 of 249) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gapw-1 (94 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501118 OK ( 2.26 sec) H2O-trunc-auto.inp -75.99943504501113 OK ( 2.68 sec) H2O-coul-0.inp -76.02314790926960 OK ( 2.10 sec) H2O-trunc-auto-md.inp -0.752385976692E+02 OK ( 4.31 sec) CH3-trunc-auto.inp -39.13005531258012 OK ( 2.74 sec) CH3-trunc-1.inp -39.36116309691598 OK ( 3.17 sec) CH3-trunc-auto-md.inp -0.387264302096E+02 OK ( 6.13 sec) CH3-coul-0.inp -39.39910229688965 OK ( 2.84 sec) h2o-respa.inp -76.02310918725985 OK ( 13.40 sec) h2o-respa_restart.inp -76.02267217092307 OK ( 9.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hfx-periodic (87 of 249) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ps-implicit-1-1 (95 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414226 OK ( 0.48 sec) H2O-gapw-all.inp -75.88129901176883 OK ( 0.59 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.29 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.29 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.30 sec) H2O-gapwxc-gth.inp -17.16421780562204 OK ( 0.92 sec) H2S-gapw.inp -11.26886317833802 OK ( 0.47 sec) HF_gapw_all_LB.inp -98.78814781391758 OK ( 0.76 sec) OF_gapw_all_lsd_LB.inp -174.10093734757925 OK ( 1.46 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.31 sec) He2-all.inp -5.00398521082516 OK ( 0.53 sec) He2-all-md.inp -5.02915069982269 OK ( 3.26 sec) H2O-gapw-gth-pvh.inp -17.16034506414226 OK ( 0.53 sec) H2O-gapw-all_noortho.inp -75.88145710711666 OK ( 1.15 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.41 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.50 sec) Be_GAPW.inp -14.78558413889705 OK ( 0.42 sec) Na_atom.inp -154.80563563671845 OK ( 2.49 sec) h2o_dist.inp -17.10541211310299 OK ( 1.38 sec) H2S-gapw-gop.inp -11.25667348915572 OK ( 1.19 sec) H2S-gapw-ot.inp -11.03318649902914 OK ( 0.51 sec) H2S-gapw-gop-ot.inp -11.25777225793773 OK ( 1.27 sec) xrd.inp - OK ( 0.97 sec) HF_gapw_TPSS.inp -100.48458714819265 OK ( 13.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gapw (89 of 249) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-pao-4 (96 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681314E+03 OK ( 4.73 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 4.92 sec) O2-UKS-NMR-3.inp 0.681222E+03 OK ( 4.19 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 1.81 sec) O2-UKS-NMR-5.inp 0.681804E+03 OK ( 5.03 sec) O2-UKS-NMR-6.inp 0.681793E+03 OK ( 5.15 sec) O2-UKS-NMR-7.inp 0.681231E+03 OK ( 4.97 sec) O2-UKS-NMR-8.inp 0.681807E+03 OK ( 5.04 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 4.76 sec) O2-UKS-NMR-10.inp 0.681338E+03 OK ( 5.00 sec) O2-UKS-NMR-11.inp 0.681849E+03 OK ( 5.49 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 5.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nmr-uks-1 (86 of 249) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-kind (97 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942790 OK ( 1.83 sec) HeH-water-cdft-state-1.inp - OK ( 8.60 sec) HeH-water-cdft-state-2.inp - OK ( 5.82 sec) HeH-water-mixed-cdft-1.inp 0.318940758388 OK ( 2.54 sec) HeH-water-mixed-cdft-2.inp 0.318940758388 OK ( 3.35 sec) HeH-water-mixed-cdft-3.inp -2.564762048117923 OK ( 6.39 sec) HeH-water-mixed-cdft-4.inp -2.564762048157740 OK ( 8.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-cdft (92 of 249) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-polar (98 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.15 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 0.92 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.04 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 1.76 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.41 sec) no-gapw-1.inp 0.243661E+04 OK ( 4.50 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.75 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.38 sec) no-gapw-4.inp 0.380130E+03 OK ( 4.15 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.44 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.14 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.04 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 4.88 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 5.12 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.07 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.71 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.15 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 0.78 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.09 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.50 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.22 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nmr-6 (90 of 249) done in 60.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ot-1 H2O.inp -17.13993164015302 OK ( 0.80 sec) H2O-print.inp -17.13993164015303 OK ( 2.37 sec) H2O-OT-1.inp -17.13993288492838 OK ( 1.14 sec) H2O-OT-2.inp -17.13993271168249 OK ( 0.96 sec) H2O-OT-3.inp -17.14010565282603 OK ( 3.49 sec) H2O-OT-4.inp -17.13983663781176 OK ( 0.55 sec) H2O-OT-5.inp -17.14028119979586 OK ( 0.41 sec) H2O-OT-6.inp -17.14023441029536 OK ( 1.90 sec) H2-1.inp -0.81434928939886 OK ( 1.05 sec) H2-2.inp -0.80551808334119 OK ( 0.81 sec) H2-3.inp -0.81893458480537 OK ( 1.11 sec) Ar-14.inp -20.95260103651541 OK ( 0.26 sec) Ar-15.inp -20.94915328744440 OK ( 0.39 sec) Ar-16.inp -20.95260103651541 OK ( 0.24 sec) Ar-17.inp -20.94915310647808 OK ( 0.26 sec) Ar-18.inp -20.95260103651541 OK ( 0.23 sec) Ar-19.inp -20.94915329488925 OK ( 0.35 sec) Ar-20.inp -20.95260103651541 OK ( 0.21 sec) Ar-21.inp -20.94915329581157 OK ( 0.30 sec) H2O-7.inp -16.61131961071498 OK ( 0.33 sec) H2O-8.inp -16.81098264028681 OK ( 1.22 sec) H2O-9.inp -16.81101028499617 OK ( 0.82 sec) H2O-10.inp -16.81101154767016 OK ( 0.80 sec) H2O-OT-ASPC-1.inp -17.13993294716182 OK ( 1.88 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 1.32 sec) H2O-OT-ASPC-3.inp -17.13994199188304 OK ( 1.82 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 1.64 sec) H2O-OT-ASPC-5.inp -17.13993068757215 OK ( 1.09 sec) H2O-OT-ASPC-6.inp -17.13941008471565 OK ( 0.86 sec) H2O-bs_input.inp -17.13993294311398 OK ( 0.79 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 2.13 sec) H2O-broyden-2.inp -17.16049547754758 OK ( 2.03 sec) H2O-inverse_up.inp -17.14017488226971 OK ( 1.77 sec) H2O-magnetic.inp 0.00000000 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ot-1 (91 of 249) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-5 (99 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nmr-1 (100 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725080080 OK ( 4.80 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 4.89 sec) Ar_mixed_cuboidal.inp -21.07447022552328 OK ( 9.21 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 9.74 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467316 OK ( 1.28 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467316 OK ( 1.26 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 2.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ps-implicit-1-1 (95 of 249) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ot-2 (101 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-kind ch2o_1.inp -22.56644338703074 OK ( 0.53 sec) ch2o_2.inp -22.56644338703074 OK ( 0.57 sec) ch2o_3.inp -59.93603129436779 OK ( 0.53 sec) ch2o_4.inp -59.93603129436722 OK ( 0.41 sec) ch2o_5.inp -22.56644338703074 OK ( 0.48 sec) ch2o_6.inp -59.93603129436804 OK ( 0.58 sec) ch2o_7.inp -22.56644338703074 OK ( 0.50 sec) ch2o_8.inp -22.56644338703074 OK ( 0.49 sec) ch2o_9.inp -22.56644338703074 OK ( 0.46 sec) H2_upf.inp -1.13501865436667 OK ( 5.26 sec) H2O_upf.inp -17.11482463931431 OK ( 8.49 sec) CH2O_upf.inp -22.74201990193786 OK ( 10.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-kind (97 of 249) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-almo-1 (102 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gapw-1 CO.inp -110.24233125204852 OK ( 0.35 sec) CO_xastphh.inp -100.25171072119451 OK ( 0.74 sec) CO_xastphh_r.inp -90.51322995242350 OK ( 1.33 sec) CO_xastpfh.inp -79.09997117400219 OK ( 1.65 sec) CH3SH_xastpfh_overlap.inp -430.51912534155196 OK ( 12.46 sec) CH3SH_xastpfh_list.inp -430.51907934798305 OK ( 3.65 sec) c8_pmix_gapw_all.inp -302.63376739633406 OK ( 3.52 sec) c8_pmix_gapw_all_xashh.inp -297.77088288755147 OK ( 3.18 sec) c8_broy_gapw_all.inp -303.76231051465663 OK ( 0.80 sec) c8_broy_gapw_all_xashh.inp -296.95066303780357 OK ( 7.23 sec) CO_xastpfh_gsot.inp -79.09997113686535 OK ( 2.62 sec) CO_xastpflex.inp -104.77564814885726 OK ( 6.15 sec) CO_xastpflex_c0.3l0.7.inp -96.35064144739951 OK ( 0.98 sec) CO_xastpflex_c0.3.inp -96.24333752602624 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gapw-1 (94 of 249) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-1-4 (103 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488259133 OK ( 2.21 sec) ZrF2-PM6.inp -986.05934590965023 OK ( 0.77 sec) Hg_cat.inp -17.60873200000000 OK ( 0.12 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 ( 0.04 sec) Fe2.inp -841.18110698087833 OK ( 0.27 sec) FeC.inp -545.05816363206509 OK ( 0.22 sec) FeH_1cat.inp -427.83088810217515 OK ( 0.25 sec) FeH_7cat.inp -144.32569270051405 OK ( 0.19 sec) FeH_8cat.inp -46.77363824958216 OK ( 0.20 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.07 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968341988 OK ( 2.13 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488259133 OK ( 2.21 sec) CH3Cl2.inp -675.24590158166939 OK ( 1.39 sec) c2h5cl.inp -567.95662868872853 OK ( 12.17 sec) sio2.inp -655.26147156432057 OK ( 4.22 sec) stp1.inp -1789.84713338782649 OK ( 0.19 sec) stp2.inp -1866.80999960500867 OK ( 0.23 sec) stp3.inp -1830.57737362865964 OK ( 0.24 sec) stp4.inp -1855.59205973407916 OK ( 0.24 sec) stp6.inp -1789.84713338782649 OK ( 0.19 sec) scan_zn_1w_cp2k.inp -282.31129947389320 OK ( 2.65 sec) zn_1w_debug.inp -329.29454943703593 OK ( 12.05 sec) H2O-32.inp -10178.11028409506071 OK ( 2.54 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.34 sec) 2h2o_disp1.inp -649.05174548613297 OK ( 0.16 sec) 2h2o_disp2.inp -649.05174548613297 OK ( 0.16 sec) 2h2o_disp3.inp -649.14047694570968 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest-2-2 (93 of 249) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest-3-4 (104 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.43 sec) h2o_LRraman_loc.inp 0.00915 OK ( 6.83 sec) h2o_LRraman_noort.inp 0.02330 OK ( 2.16 sec) H2O_md_polar.inp 0.63532 OK ( 13.55 sec) xTB_LRraman.inp 0.00624 OK ( 0.26 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.20 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-polar (98 of 249) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mp2-3 (105 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005036 OK ( 7.26 sec) H2_dist_0.9_pao.inp -1.153696829898632 OK ( 7.33 sec) H2_dist_1.2_pao.inp -1.105593015894111 OK ( 5.67 sec) H2_dist_0.9_GP.inp -1.153605590904075 OK ( 0.52 sec) H2_dist_0.9_NN.inp -1.153602373734739 OK ( 2.69 sec) H2_dist_0.9_LAZY.inp -1.153510619357880 OK ( 0.48 sec) H2_GP_pot_checkforces.inp - OK ( 3.16 sec) H2_GP_overlap_checkforces.inp - OK ( 2.81 sec) H2_GP_r12_checkforces.inp - OK ( 3.26 sec) H2_LAZY_checkforces.inp - OK ( 3.25 sec) H2_NN_r12_checkforces.inp - OK ( 4.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-pao-4 (96 of 249) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sccs-2 (106 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549435 OK ( 7.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sccs-2 (106 of 249) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dm-ls-scf-3 (107 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878438 OK ( 5.13 sec) CH3_GPW.inp -7.299545357465921 OK ( 8.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mp2-3 (105 of 249) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hole-funct (108 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.33 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 1.89 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.33 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.27 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 1.64 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.58 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.48 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 1.96 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.40 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.23 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.30 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.36 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.10 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.20 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 8.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nmr-1 (100 of 249) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/MC/regtest (109 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 10.19 sec) JAC_us.inp -0.123302841454E+03 OK ( 10.60 sec) JAC_gen.inp -0.125331681881E+03 OK ( 11.38 sec) arginine.inp 0.109450724370E+00 OK ( 0.27 sec) arginine0.inp 0.115267385339E+00 OK ( 0.21 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.20 sec) water_reord.inp 0.183700943310E-02 OK ( 0.72 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.33 sec) liquid.inp -0.857747949868E+02 OK ( 1.01 sec) wat125.inp -0.201482786158E+01 OK ( 0.38 sec) wat125_Tanneal.inp 125.767 OK ( 0.39 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.36 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.70 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.09 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.08 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.32 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.60 sec) acn-2.inp - OK ( 0.89 sec) H2OFe-5_75-2.inp - OK ( 0.32 sec) I3.inp 0.130398739829E+02 OK ( 0.17 sec) water_tip4p.inp -0.111390529409E-01 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-5 (99 of 249) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest-3-2 (110 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336587 OK ( 2.02 sec) almo-guess.inp -137.653042893416284 OK ( 4.18 sec) almo-scf.inp -137.652214083887685 OK ( 4.84 sec) almo-d.inp -85.963944793646107 OK ( 9.77 sec) almo-fullx.inp -137.653899517584335 OK ( 2.32 sec) almo-fullx-then-scf.inp -137.653043387705935 OK ( 3.64 sec) almo-then-wannier.inp -137.653091046048388 OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-almo-1 (102 of 249) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-bs (111 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173586 OK ( 0.28 sec) N3-2.inp -29.65932125330437 OK ( 1.28 sec) N3-3.inp -29.49104040646120 OK ( 1.47 sec) N3-4.inp -29.21393266863095 OK ( 1.33 sec) N3-5.inp -29.50636857436971 OK ( 2.56 sec) N3-6.inp -29.47155900753409 OK ( 1.48 sec) N3-7.inp -29.34245996486451 OK ( 1.76 sec) N3-8.inp -27.49588880558363 OK ( 1.05 sec) N3-9.inp -29.51855415383782 OK ( 1.06 sec) N3-10.inp -29.76885496572856 OK ( 0.77 sec) H2O-sic-ad-1.inp -16.09479367270068 OK ( 0.47 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 0.64 sec) H-1.inp -0.48747822927140 OK ( 0.28 sec) H-2.inp -0.48747588716604 OK ( 0.23 sec) H2O-1.inp -15.42239209734336 OK ( 0.25 sec) H2O.inp -17.16150637178114 OK ( 1.07 sec) H2O-dist-1.inp -34.28553811387584 OK ( 0.40 sec) H2O-dist-2.inp -34.28553811387585 OK ( 0.45 sec) H2O-dist-3.inp -34.28553811387584 OK ( 0.46 sec) H2O-dist-4.inp -34.28553811387587 OK ( 0.45 sec) H2O-dist-8.inp -33.47012389900128 OK ( 0.17 sec) H2_trip.inp -0.71619563505473 OK ( 0.54 sec) C-sic-1.inp -5.25260234791279 OK ( 1.32 sec) C-sic-2.inp -5.28420620593518 OK ( 0.78 sec) C_ot.inp -5.33746454516253 OK ( 0.39 sec) C_fermi.inp -5.34109284627942 OK ( 0.33 sec) Al_fermi.inp -8.17296838750618 OK ( 1.12 sec) H2O-plan-2.inp - OK ( 1.25 sec) H2O-plan-3.inp - OK ( 2.71 sec) H2O-broy.inp -15.92280592861542 OK ( 0.42 sec) H2O-dist-17.inp -33.47012389900128 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ot-2 (101 of 249) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dft-filtermat (112 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668915824 OK ( 5.26 sec) Al2O3.inp -202.455703790501047 OK ( 2.31 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.93 sec) Co_complex.inp -134.129933981929753 OK ( 1.08 sec) N3_rp_md.inp -270.165560049583178 OK ( 8.09 sec) N3_dp_md.inp -270.165693708853496 OK ( 7.83 sec) N3_rp_dp_md.inp -270.165612978419460 OK ( 8.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest-3-4 (104 of 249) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nmr-4 (113 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.51 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 2.77 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.17 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 0.98 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.21 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345762 OK ( 1.90 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.14 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 3.05 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621586 OK ( 2.21 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.38 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.23 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 1.46 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 0.81 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 0.67 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.19 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 0.85 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.40 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 1.68 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.19 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.04 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.81 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.76 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.21 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.26 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.43 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.25 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.13 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-1-4 (103 of 249) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-7 (114 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931218 OK ( 2.90 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832476 OK ( 3.56 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761741 OK ( 0.65 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 0.71 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.26 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730210 OK ( 1.56 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 0.65 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835102 OK ( 3.51 sec) CH_GV09_1.0.inp -4.43307760722479 OK ( 5.52 sec) H2O_GV09_1.0.inp -13.36025091212360 OK ( 6.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hole-funct (108 of 249) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-pol (115 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.43 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.45 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.33 sec) H2_curvy-1.inp -27.808687287777065 OK ( 1.03 sec) H2_curvy-2.inp -27.808687287777058 OK ( 2.76 sec) H2_curvy-3.inp -27.808687287777069 OK ( 1.15 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.35 sec) H2O-ewindow-01.inp -17.178459065016828 OK ( 5.78 sec) H2O-dft-ecube.inp -51.496123150108936 OK ( 3.78 sec) H2O-dipole.inp 0.48621123 OK ( 2.43 sec) H2O-restart-write.inp -51.496123150108936 OK ( 2.38 sec) H2O-restart-read.inp -51.496123419141611 OK ( 1.21 sec) H2O-restart-read-curvy.inp -51.496124074418276 OK ( 1.50 sec) H2O-curvy-prop.inp -17.163926787927878 OK ( 2.73 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.30 sec) H2O-dftb-tc2-2.inp -65.156509348964889 OK ( 0.33 sec) ch4_DIIS-TRS4.inp -7.995026750654155 OK ( 0.54 sec) cho_DIIS-TRS4.inp -22.137028020221500 OK ( 1.03 sec) C_TRS4.inp -5.308482964363957 OK ( 2.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dm-ls-scf-3 (107 of 249) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-6 (116 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833337831 OK ( 4.25 sec) cu2cl6_m3_std.inp -169.43148291641450 OK ( 4.30 sec) cu2cl6_m1_clp6cud9.inp -183.98920658845387 OK ( 4.35 sec) cu2cl6_m3_clp6cud9.inp -183.76051966171480 OK ( 4.52 sec) o2.inp -31.67129696552790 OK ( 5.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-bs (111 of 249) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ps-implicit-1-2 (117 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641282749 OK ( 3.99 sec) Si_bulk8-2.inp -31.297821641265308 OK ( 3.69 sec) Si_bulk8-3.inp -31.297821641301994 OK ( 3.96 sec) Si_bulk8-4.inp -31.297821641246998 OK ( 3.60 sec) Si_bulk8-5.inp -31.297821641491996 OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dft-filtermat (112 of 249) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest-2-1 (118 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396090 OK ( 1.91 sec) si8_broy_kry.inp -31.06534449843656 OK ( 2.82 sec) si8_broy_kry_r.inp -31.06537126804837 OK ( 5.88 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 2.63 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 3.11 sec) si8_broy_lsd.inp -31.14863007675820 OK ( 2.98 sec) md-01.inp -0.116386167897E+01 OK ( 5.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-7 (114 of 249) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.17 sec) MC_QS_restart.inp -51.34909000 OK ( 1.46 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.45 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.49 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.90 sec) canonical.inp 0.55333815 OK ( 0.16 sec) canonical_bias.inp 0.38566238 OK ( 0.48 sec) virial.inp -.723498E+03 OK ( 0.56 sec) hmc.inp -2.49775342 OK ( 11.33 sec) MC_QS_cluster.inp -123.50714373337357 OK ( 19.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/MC/regtest (109 of 249) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dft-vdw-corr-2 (119 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sparsity (120 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743417 OK ( 2.20 sec) H2O-3.inp -23.374149178307562 OK ( 8.04 sec) N3-rp_colvar.inp -270.215634431174408 OK ( 7.62 sec) Periclase.inp -44.998481897029478 OK ( 3.16 sec) Periclase_2.inp -42.823082215679506 OK ( 6.53 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 3.24 sec) LM-KSDO.inp -5270.28169316254389 OK ( 3.84 sec) LM-KSDO-D.inp -5270.37710158086793 OK ( 6.00 sec) SiO2.inp -2190.75485733126379 OK ( 7.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest-3-2 (110 of 249) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-admm-2 (121 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 5.01 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672461 OK ( 5.28 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209011 OK ( 5.79 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230254 OK ( 1.20 sec) Ar_neumann.inp -21.07453252008566 OK ( 9.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ps-implicit-1-2 (117 of 249) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-double-hybrid-2 (122 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.10 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 7.91 sec) deca_cg.inp -0.710872118265617 OK ( 0.20 sec) deca_sc.inp -0.252779471272457 OK ( 0.32 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.04 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.07 sec) nacl_cg.inp -160.303854183954797 OK ( 1.17 sec) nacl_sc.inp -160.303854183864075 OK ( 1.92 sec) quartz_cg.inp 0.110910625643E+02 OK ( 13.28 sec) quartz_sc.inp 0.110910625668E+02 OK ( 11.98 sec) flibe.inp -0.117512040363E+01 OK ( 0.19 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.04 sec) fli_small3.inp -0.204261021617205 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-pol (115 of 249) done in 45.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.79 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.27 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.05 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 5.67 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.69 sec) c2h2_list-1.inp 0.287924E+03 OK ( 3.19 sec) no_list-1.inp 0.105739E+04 OK ( 5.31 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.46 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.17 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.84 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.38 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.12 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 6.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nmr-4 (113 of 249) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dm-ls-scf-1 (124 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508782 OK ( 4.46 sec) H2O_DSD-BLYP.inp -76.311305833143194 OK ( 4.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-double-hybrid-2 (122 of 249) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-admm-dm (125 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest (123 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 0.96 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 0.67 sec) JAC_distr.inp -0.123353543684E+03 OK ( 12.12 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.30 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.14 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.79 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.38 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 2.44 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.56 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.17 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.08 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.62 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.71 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.48 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 0.64 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 0.79 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 0.77 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 0.68 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 0.64 sec) cubane_15.inp 0.1143720633 OK ( 0.46 sec) cubane_0.inp 0.1143720633 OK ( 0.38 sec) cf_genpot_debug.inp - OK ( 0.21 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.04 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 0.72 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.46 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.08 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.08 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.33 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.26 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.25 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.28 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-6 (116 of 249) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-md-extrap (126 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587666 OK ( 1.09 sec) Ar-ref-2.inp -42.09263109461519 OK ( 1.31 sec) Ar-ref-3.inp -42.11488990470015 OK ( 6.05 sec) Ar-ref-4.inp -42.28547136845756 OK ( 7.91 sec) Ar-ref-5.inp -42.11488990470016 OK ( 3.21 sec) Ar-ref-6.inp -42.28547136845751 OK ( 3.61 sec) Ar-ref-7.inp -42.28547136845749 OK ( 3.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sparsity (120 of 249) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-double-hybrid-3 (127 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273358 OK ( 0.07 sec) c2h4.inp -311.78373390456750 OK ( 0.07 sec) ch2o.inp -475.58698781898647 OK ( 0.10 sec) ch4.inp -180.05471494670982 OK ( 0.08 sec) ch4-restart.inp -180.05471494670985 OK ( 0.04 sec) h2o.inp -348.56201315272017 OK ( 0.26 sec) h2o_lsd.inp -348.56201315083564 OK ( 0.40 sec) h2op.inp -325.35457974557715 OK ( 0.11 sec) hcn.inp -346.49686119222849 OK ( 0.10 sec) hf.inp -499.98506659307861 OK ( 0.29 sec) nh4.inp -256.98965446201572 OK ( 0.12 sec) st.inp -2068.33296097919083 OK ( 0.71 sec) ch4-ot.inp -180.05385433112991 OK ( 0.31 sec) h2o_lsd-ot.inp -348.56201309940190 OK ( 6.29 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.40 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.34 sec) hf_z.inp -499.28113628477752 OK ( 0.33 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.00 sec) H2O-PDDG.inp -327.87747718063758 OK ( 0.06 sec) b2h6_pm6.inp -191.26932146375472 OK ( 0.27 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.24 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.24 sec) md.inp -233.396761017515473 OK ( 1.71 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.49 sec) hcl.inp -279.22122951626670 OK ( 3.83 sec) hcl_ot.inp -279.22471953331438 OK ( 11.61 sec) hcl_z.inp -279.21403016786405 OK ( 3.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest-2-1 (118 of 249) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ps-implicit-2-3 (128 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289280 OK ( 4.73 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372851 OK ( 5.08 sec) CH3-BP-CAUCHY.inp -7.36936246289281 OK ( 4.44 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 4.85 sec) CH4-BP-MO_DIAG.inp -8.07859057522323 OK ( 2.92 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522323 OK ( 2.96 sec) CH4-BP-NONE.inp -8.07630758920008 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-admm-2 (121 of 249) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-2-2 (129 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320651 OK ( 4.62 sec) CH3_B2PLYP_allelec.inp -39.834792818663480 OK ( 9.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-double-hybrid-3 (127 of 249) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-epr-1 (130 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.18 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.28 sec) dftd3_t6.inp -84.2986351038 OK ( 2.30 sec) dftd3_t7.inp -84.2986244998 OK ( 2.58 sec) dftd3_t8.inp -0.00115782786021 OK ( 3.87 sec) dftd3_t9.inp -0.00115772641844 OK ( 1.43 sec) dftd3_t10.inp -0.00117296325816 OK ( 1.42 sec) dftd3_t11.inp -84.2986400085 OK ( 2.48 sec) dftd3_t12.inp -0.00117296325816 OK ( 1.51 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.40 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.41 sec) argon-vdW-DF1.inp -85.01056741077613 OK ( 0.94 sec) argon-vdW-DF2.inp -85.17259771466482 OK ( 0.80 sec) argon-vdW-DF-cx.inp -84.51209337687466 OK ( 0.91 sec) argon-vdW-DF1-C09.inp -84.47124087399084 OK ( 0.94 sec) argon-vdW-DF-optB88.inp -84.80655410403901 OK ( 1.53 sec) argon-vdW-DF-optPBE.inp -84.80939078848498 OK ( 1.64 sec) argon-vdW-DF2-b86r.inp -84.59933848151863 OK ( 0.88 sec) argon-vdW-DF-cx0p.inp -42.28866253952498 OK ( 12.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dft-vdw-corr-2 (119 of 249) done in 48.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041152 OK ( 0.78 sec) H2-big-2.inp -27.808422055528240 OK ( 0.72 sec) H2-big-3.inp -27.808586398678838 OK ( 0.80 sec) H2-big-4.inp -27.808505168773870 OK ( 0.74 sec) H2-big-5.inp -18.233645147453654 OK ( 0.40 sec) H2-big-6.inp -18.233645147453654 OK ( 0.35 sec) H2-big-7.inp -27.808422055041135 OK ( 1.38 sec) H2-big-8.inp -27.808422055041145 OK ( 1.42 sec) H2-big-9.inp -27.808395635731472 OK ( 0.76 sec) H2-big-10.inp -27.861568911764778 OK ( 3.09 sec) H2-big-11.inp -27.861590421012785 OK ( 6.10 sec) H2-big-12.inp -27.808422055041142 OK ( 0.87 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 1.44 sec) H2-big-nimages.inp -27.808422055041145 OK ( 0.87 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.39 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.14 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dm-ls-scf-1 (124 of 249) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-3 (132 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-4 (131 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524883 OK ( 5.72 sec) CH3-BP-NONE_DM.inp -7.36784986949241 OK ( 4.63 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 5.25 sec) CH4-BP-NONE_DM.inp -8.07630758920027 OK ( 3.20 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364429 OK ( 3.50 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824591 OK ( 2.94 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 3.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-admm-dm (125 of 249) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hybrid-3 (133 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288446 OK ( 0.94 sec) extrap-2.inp -34.29743973262728 OK ( 1.09 sec) extrap-3.inp -34.29743973259224 OK ( 1.01 sec) extrap-4.inp -23.96814208874560 OK ( 1.12 sec) extrap-5.inp -34.29743973259222 OK ( 1.07 sec) extrap-6.inp -34.29743996643140 OK ( 0.98 sec) extrap-7.inp -24.76644638274720 OK ( 1.18 sec) extrap-8.inp -34.29743818524955 OK ( 0.91 sec) extrap-9.inp -34.29743969070998 OK ( 1.33 sec) extrap-10.inp -34.29743973259222 OK ( 1.20 sec) extrap-1-far.inp -34.03789137521021 OK ( 1.01 sec) extrap-2-far.inp -34.03789135561566 OK ( 1.03 sec) extrap-3-far.inp -34.03789135566730 OK ( 1.05 sec) extrap-4-far.inp -34.03789135562372 OK ( 0.96 sec) extrap-5-far.inp -34.03789135566731 OK ( 0.96 sec) extrap-6-far.inp -34.03789123925031 OK ( 0.98 sec) extrap-7-far.inp -34.03789133026790 OK ( 1.15 sec) extrap-8-far.inp -34.03789135566648 OK ( 0.91 sec) extrap-9-far.inp -34.03789156693589 OK ( 1.22 sec) extrap-10-far.inp -34.03789135566733 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-md-extrap (126 of 249) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-excl-R (134 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134796 OK ( 17.89 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041276 OK ( 7.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ps-implicit-2-3 (128 of 249) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-3 (135 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 3.29 sec) H2O-meta.inp -17.16168353864566 OK ( 3.09 sec) H2O-meta_res0.inp -17.16173774136354 OK ( 1.27 sec) H2O-meta_res1.inp -17.16200759021189 OK ( 0.76 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 1.78 sec) H2O-meta_res3.inp -17.16211383661780 OK ( 1.83 sec) H2O-tpss.inp -34.47564039699695 OK ( 1.01 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 0.95 sec) farming.inp - OK ( 2.47 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 2.90 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 1.55 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-2-2 (129 of 249) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-excl-G (136 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest H2O-MNDO.inp -351.41062851273358 OK ( 0.06 sec) c2h4.inp -311.78373390456750 OK ( 0.06 sec) ch2o.inp -475.58698781898789 OK ( 0.13 sec) ch4.inp -180.05471494670982 OK ( 0.08 sec) ch4-restart.inp -180.05471494670985 OK ( 0.03 sec) h2o.inp -348.56201315272000 OK ( 0.23 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.36 sec) h2op.inp -325.35457974557715 OK ( 0.11 sec) hcn.inp -346.49686119222849 OK ( 0.07 sec) hf.inp -499.98506659307844 OK ( 0.23 sec) nh4.inp -256.98965446201584 OK ( 0.14 sec) st.inp -2068.33296097468565 OK ( 0.66 sec) ch4-ot.inp -180.05385433112991 OK ( 0.33 sec) h2o_lsd-ot.inp -348.56201309940201 OK ( 6.59 sec) O-ROKS.inp -316.09951999999998 OK ( 0.05 sec) O2-ROKS.inp -641.56947944509920 OK ( 0.42 sec) NO2-ROKS.inp -746.41195754911791 OK ( 0.40 sec) c2h4_rm1.inp -306.76506723638977 OK ( 0.07 sec) h2op_2.inp -329.25843415378949 OK ( 1.08 sec) h2po4.inp -2630.34613336679513 OK ( 3.48 sec) geom.inp -5484.98115383714867 OK ( 4.97 sec) b2h6_pm6.inp -191.26932146375418 OK ( 0.25 sec) ch2o_pm6.inp -440.23051289700675 OK ( 0.20 sec) hcn_pm6.inp -314.52868313880913 OK ( 0.22 sec) H2O-MNDOD.inp -351.41062850631823 OK ( 0.38 sec) hcl.inp -277.98253318495534 OK ( 0.11 sec) brcl.inp -421.70439235613486 OK ( 0.14 sec) sih_x.inp -96.26092844300445 OK ( 0.08 sec) sih_y.inp -96.26092844300445 OK ( 0.11 sec) tio.inp -349.24954119989445 OK ( 0.17 sec) tio_noheader.inp -349.24954119989445 OK ( 0.11 sec) H2O-MNDO-si.inp -351.41062850810079 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273358 OK ( 0.10 sec) h2o_gks.inp -312.50238362395919 OK ( 0.06 sec) h2o_gks_p.inp -312.50255232278408 OK ( 1.22 sec) h2o_gks_e.inp -312.28506268670515 OK ( 0.99 sec) ice-ewald-mol.inp -2502.02061965270013 OK ( 0.31 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.33 sec) ice-ewald-r_cut.inp -2502.01852258319241 OK ( 0.34 sec) dimer_atprop.inp -697.08211512088781 OK ( 1.15 sec) h2o_vib.inp 1922.908914 OK ( 2.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest (123 of 249) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/ATOM/regtest-2 (137 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223327 OK ( 3.66 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401857 OK ( 2.35 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312671 OK ( 2.26 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702195 OK ( 5.18 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245482540 OK ( 1.60 sec) Li-hybrid-MCY3.inp -7.46323602712941 OK ( 6.96 sec) Ne-hybrid-MCY3.inp -128.86159937483967 OK ( 3.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hybrid-3 (133 of 249) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-lrigpw (138 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.10 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.23 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.13 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.40 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.14 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.23 sec) al2o3.inp -0.281494799779E+03 OK ( 0.47 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.43 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.28 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.32 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.31 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.42 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.20 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.26 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.23 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.32 sec) NaCl.inp -0.754271873807E+02 OK ( 0.37 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.27 sec) water_2_TS.inp -0.0007023080 OK ( 1.81 sec) water_2_TS_CG.inp -0.0034700359 OK ( 4.02 sec) argon.inp -0.0001787063 OK ( 1.80 sec) 2d_pot.inp -0.3565450054 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.26 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.30 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.36 sec) agpt.inp -0.292077327941E+01 OK ( 0.65 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.12 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-3 (132 of 249) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-lrigpw-2 (139 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.34 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 8.33 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.61 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 5.95 sec) H2Om.inp -75.90112324269238 OK ( 4.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-epr-1 (130 of 249) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-admm-3 (140 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.16 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.55 sec) nh3-meta-ref.inp - OK ( 0.28 sec) nh3-meta-ref2.inp - OK ( 0.12 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.60 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.56 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.64 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.62 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.62 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.59 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.62 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.06 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.17 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.23 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.22 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.22 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.07 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.22 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.19 sec) loop.inp -0.110975214201E+01 OK ( 0.34 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.14 sec) cyhex.inp 0.334467445119E-01 OK ( 0.21 sec) cycbut.inp 0.146699955633E+00 OK ( 0.18 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.08 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.11 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.16 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.11 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.58 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.14 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.38 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.20 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.17 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.20 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.60 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.61 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.13 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.11 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.47 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.60 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 0.61 sec) nh3-meta-walks_2r.inp 0.146633526518E-01 OK ( 0.45 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.17 sec) lewis.inp -25.423499443424976 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-4 (131 of 249) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-3 (141 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135153 OK ( 0.42 sec) C4H10-qmmm-gauss-1.inp -27.99615935895864 OK ( 0.32 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.44 sec) C4H10-qmmm-gauss-3.inp -16.28646466218864 OK ( 0.98 sec) C4H10-qmmm-gauss-4.inp -14.20640099629949 OK ( 0.90 sec) C4H10-qmmm-gauss-5.inp -14.20640099629947 OK ( 0.91 sec) C4H10-qmmm-gauss-6.inp -14.20640099629964 OK ( 0.95 sec) C4H10-qmmm-gauss-7.inp -14.93841856898771 OK ( 0.90 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.47 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.58 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.18 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.10 sec) sio2-qmmm-gauss-1.inp -487.25602647620713 OK ( 1.03 sec) sio2-qmmm-gauss-2.inp -487.31898447629749 OK ( 0.95 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 0.58 sec) constr.inp -28.2314151412 OK ( 1.97 sec) C4H10-qmmm-gauss-12.inp -14.20640099629963 OK ( 0.93 sec) constr_hb_mm.inp -30.72831524242599 OK ( 1.58 sec) constr_hb_qm.inp -30.55019251857210 OK ( 1.34 sec) water_3_dist.inp -0.171314409831E+02 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-3 (135 of 249) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gw-cubic (142 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.17 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.16 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.18 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.18 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.14 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.17 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.17 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 ( 0.17 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.17 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.19 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-excl-R (134 of 249) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-double-hybrid-1 (143 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.15 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.15 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-excl-G (136 of 249) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mp2-4 (144 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346237289546 OK ( 6.03 sec) H2O_B2PLYP.inp -76.294872753305569 OK ( 4.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-double-hybrid-1 (143 of 249) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sym-3 (145 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.26 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.02 sec) He_4.inp -1.344280962964 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.08 sec) F_2.inp -24.171954774816 OK ( 0.07 sec) F_3.inp -24.171954774816 OK ( 0.09 sec) F_4.inp -23.517790822114 OK ( 0.05 sec) F_5.inp -23.437623684262 OK ( 0.05 sec) U.inp -25598.253318868745 OK ( 5.03 sec) Ru.inp -15.9518066199 OK ( 2.29 sec) Ru_basis.inp -15.951806619855 OK ( 0.05 sec) Ru_conf.inp -15.9897774741 OK ( 4.84 sec) atom_1.inp -0.462506882641 OK ( 0.05 sec) atom_2.inp -0.356859139125 OK ( 0.05 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.07 sec) atom_5.inp -0.462506882641 OK ( 0.06 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046113 OK ( 0.27 sec) slater_3.inp -2.838751324071 OK ( 0.02 sec) slater_4.inp 8.063992740899 OK ( 0.04 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0625539734 OK ( 0.13 sec) slater_7.inp -2.8616551247 OK ( 0.79 sec) slater_8.inp -0.1875976021 OK ( 0.07 sec) slater_9.inp -525.7615443522 OK ( 0.23 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751014 OK ( 2.79 sec) C.inp -37.799871796427 OK ( 0.25 sec) C_ADMM.inp -37.758721798836 OK ( 0.19 sec) C_tpss.inp -37.801438870459 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/ATOM/regtest-2 (137 of 249) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-6-4 (146 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198120 OK ( 3.02 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522324 OK ( 3.02 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 2.99 sec) CH4-BP-CAUCHY.inp -8.07859057522323 OK ( 3.11 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 3.26 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 3.50 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003347859 OK ( 3.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-admm-3 (140 of 249) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/LIBTEST (147 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615058 OK ( 1.28 sec) HeH-cdft-state-1.inp 0.048406444534 OK ( 1.70 sec) HeH-cdft-state-2.inp 1.819391902442 OK ( 1.83 sec) HeH-mixed-cdft-1.inp 509.054275706757 OK ( 0.36 sec) HeH-mixed-cdft-2.inp 509.054275706757 OK ( 0.32 sec) HeH-mixed-cdft-3.inp 544.950180205611 OK ( 0.36 sec) HeH-mixed-cdft-11.inp 616.641603572227 OK ( 0.34 sec) HeH-mixed-cdft-4.inp -2.432588089626468 OK ( 0.47 sec) HeH-mixed-cdft-5.inp -2.432588089626468 OK ( 0.54 sec) HeH-mixed-cdft-6.inp -2.438344396867023 OK ( 1.55 sec) HeH-mixed-cdft-7.inp -2.438344396867024 OK ( 1.69 sec) HeH-mixed-cdft-12.inp -2.84548287253419 OK ( 0.39 sec) HeH-mixed-cdft-8.inp 509.054275706758 OK ( 0.62 sec) HeH-mixed-cdft-9.inp -2.432588089626468 OK ( 0.66 sec) HeH-mixed-cdft-10.inp -2.438344396867016 OK ( 2.52 sec) HeH-mixed-cdft-13.inp -2.84548287253419 OK ( 0.63 sec) HeH-mixed-cdft-14.inp -2.432588089626468 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-3 (141 of 249) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-5-vib (148 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731290296 OK ( 4.67 sec) H2_tz2p_lri_diag.inp -1.05776908391936 OK ( 1.76 sec) H2_tz2p_lri_ot.inp -1.10263848157838 OK ( 1.60 sec) O2_opt_lribas.inp 0.0001055025 OK ( 1.89 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 1.93 sec) O2_debug_ints.inp - OK ( 1.95 sec) H2O_lri_stress.inp -17.14960221353683 OK ( 1.42 sec) H2O_lri_inv_autoselect.inp -17.14529622380562 OK ( 0.75 sec) H2O_lri_shg.inp -10.25090613732853 OK ( 0.99 sec) H2O_lri_molopt.inp -17.16068963803606 OK ( 6.63 sec) H2O_lri_ppl.inp 0.00096169 OK ( 5.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-lrigpw (138 of 249) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hfx-stress (149 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463623 OK ( 6.19 sec) H2O_ADMM_MP2.inp -17.098151921439626 OK ( 9.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mp2-4 (144 of 249) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-admm-1 (150 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599537518574 OK ( 5.77 sec) 2H2O_dpa_2.inp -34.38594665748694 OK ( 5.51 sec) 2H2O_dpa_3.inp -34.38555828060901 OK ( 5.95 sec) 2H2O_dpa_4.inp -34.32111652529083 OK ( 4.83 sec) 2H2O_dpa_5.inp -34.38555825891607 OK ( 8.86 sec) 2H2O_dpa_6.inp -34.32111652616808 OK ( 7.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-lrigpw-2 (139 of 249) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sym-4 (151 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664193 OK ( 0.89 sec) c8_broy.inp -43.77621008751646 OK ( 0.95 sec) c8_broy_gop.inp -44.22132785405844 OK ( 1.68 sec) c8_broy_gapw.inp -41.31719460954817 OK ( 1.47 sec) c8_broy_gapw_gop.inp -41.82739236902292 OK ( 3.12 sec) Ne_nlcc_md.inp -70.15254024270209 OK ( 3.11 sec) c8_broy_elpa.inp -43.77621008751301 OK ( 0.91 sec) Ne_GAPW_nlcc_md.inp -70.17028025545551 OK ( 2.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-6-4 (146 of 249) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sym-2 (152 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 4.22 sec) G0W0_H2O_PBE_periodic.inp 16.42 OK ( 10.91 sec) G0W0_OH_PBE.inp 11.65 OK ( 7.42 sec) G0W0_kpoints_H2O.inp 15.20 OK ( 5.92 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 1.55 sec) G0W0_OH_PBE_svd.inp 11.65 OK ( 6.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gw-cubic (142 of 249) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gapw-3 (153 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/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 3370.329819 OK ( 0.09 sec) wat_mode_sel_range.inp 7.162315 OK ( 0.11 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.38 sec) N3dye_geoopt.inp 0.5616272352 OK ( 10.21 sec) N3dye_vib_bfgs.inp 1503.832322 OK ( 2.12 sec) N3dye_vib_bfgs2.inp 1721.151821 OK ( 0.80 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 0.81 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.74 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.24 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.78 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-5-vib (148 of 249) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sym-5 (154 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.05 sec) c_27_CdSb.inp - OK ( 0.05 sec) c_27_Cementite.inp - OK ( 0.06 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.07 sec) c_27_CrB.inp - OK ( 0.06 sec) c_27_Cu3Sb.inp - OK ( 0.07 sec) c_27_CuSbS2.inp - OK ( 0.08 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.08 sec) c_27_FeB.inp - OK ( 0.06 sec) c_27_FeS2.inp - OK ( 0.08 sec) c_27_Ga3Pt5.inp - OK ( 0.06 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.08 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.07 sec) c_27_MgB2C2.inp - OK ( 0.12 sec) c_27_MgB4.inp - OK ( 0.07 sec) c_27_MnP.inp - OK ( 0.06 sec) c_27_MoPt2.inp - OK ( 0.06 sec) c_27_PbCl2.inp - OK ( 0.04 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.05 sec) c_27_Sb2O3.inp - OK ( 0.06 sec) c_27_Sb2S3.inp - OK ( 0.07 sec) c_27_sGa.inp - OK ( 0.04 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.06 sec) c_27_TiO2.inp - OK ( 0.08 sec) c_27_TiS2.inp - OK ( 0.04 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.05 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.05 sec) c_28_corundum.inp - OK ( 0.05 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.04 sec) c_28_Ga4Ni.inp - OK ( 0.06 sec) c_28_NH3.inp - OK ( 0.06 sec) c_28_NiSSb.inp - OK ( 0.07 sec) c_29_Al12W.inp - OK ( 0.05 sec) c_29_aN2.inp - OK ( 0.03 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.14 sec) c_29_SC16.inp - OK ( 0.05 sec) c_29_skutterudite.inp - OK ( 0.06 sec) c_2_aPu.inp - OK ( 0.05 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.09 sec) c_31_AsCu3S4.inp - OK ( 0.09 sec) c_31_C3Pu2.inp - OK ( 0.06 sec) c_31_cl16.inp - OK ( 0.04 sec) c_31_Cu5Zn8.inp - OK ( 0.09 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.07 sec) c_31_MgSnCu4.inp - OK ( 0.11 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.06 sec) c_31_zincblende.inp - OK ( 0.05 sec) c_32_Ag2O.inp - OK ( 0.06 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sym-3 (145 of 249) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ri-laplace-mp2 (155 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 9.62 sec) ch3.inp 2.83902801E+01 OK ( 4.39 sec) ch4-admm.inp -7.10695116E+00 OK ( 6.39 sec) h2o.inp 1.26297507E+01 OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hfx-stress (149 of 249) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-pexsi (156 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/LIBTEST test_01.inp - OK ( 5.22 sec) test_02.inp - OK ( 0.86 sec) test_pw.inp - OK ( 0.18 sec) test_pw_02.inp - OK ( 0.05 sec) test_pw_03.inp - OK ( 0.02 sec) test_pw_04.inp - OK ( 2.95 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.10 sec) test_cp_fm_gemm_02.inp - OK ( 0.10 sec) eig.inp - OK ( 0.03 sec) dbcsr_mm_blas.inp - OK ( 0.04 sec) dbcsr_multistack.inp - OK ( 0.15 sec) dbcsr_types.inp - OK ( 0.12 sec) dbcsr_blocks_01.inp 20978908949.261909 OK ( 0.20 sec) dbcsr_blocks_02.inp 21229174127.238155 OK ( 0.21 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.18 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.17 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.17 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.11 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.12 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.11 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.11 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.10 sec) dbcsr_io_1.inp - OK ( 0.06 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.42 sec) test_eri_mme_accuracy.inp - OK ( 1.02 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.21 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.02 sec) test_eri_mme_performance.inp - OK ( 2.40 sec) test_minimax.inp - OK ( 0.82 sec) test_shg_integrals_01.inp - OK ( 1.48 sec) test_shg_integrals_02.inp - OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/LIBTEST (147 of 249) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sym-1 (157 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gapw-3 CO.inp -113.27555193628881 OK ( 2.29 sec) CO_xastpxhh.inp -103.60211898340954 OK ( 5.80 sec) CO_xastpval.inp -113.27555193676115 OK ( 0.47 sec) CO_xastpxhh_loclist.inp -89.94440214366651 OK ( 1.29 sec) CO_xes_core1homo0.inp -112.77416154443722 OK ( 2.89 sec) CO_xes_core0.5.inp -103.51266887220292 OK ( 5.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gapw-3 (153 of 249) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-rpa-cubic-scaling (158 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289280 OK ( 4.65 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289281 OK ( 4.25 sec) CH3-BP-NONE.inp -7.36784986949240 OK ( 4.19 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 4.45 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636704033 OK ( 4.09 sec) CH3-BP-NO_CORR_GAPW.inp -38.83876742761921 OK ( 5.59 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 4.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-admm-1 (150 of 249) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-4-3 (159 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483387 OK ( 4.94 sec) RI_laplace_MP2_CH3.inp -7.261764758834913 OK ( 5.80 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493405 OK ( 5.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ri-laplace-mp2 (155 of 249) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.18 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.10 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.12 sec) c_32_Ca33Ge.inp - OK ( 0.10 sec) c_32_Ca7Ge.inp - OK ( 0.19 sec) c_32_causterite.inp - OK ( 0.13 sec) c_32_cferrite.inp - OK ( 0.40 sec) c_32_Cr23C6.inp - OK ( 0.34 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.11 sec) c_32_Cu3Au.inp - OK ( 0.04 sec) c_32_diamond.inp - OK ( 0.10 sec) c_32_F3W3C.inp - OK ( 0.28 sec) c_32_fcc.inp - OK ( 0.10 sec) c_32_ferrite.inp - OK ( 0.12 sec) c_32_fluorite.inp - OK ( 0.20 sec) c_32_Ga4Ni3.inp - OK ( 0.15 sec) c_32_hausterite.inp - OK ( 0.14 sec) c_32_Heusler.inp - OK ( 0.25 sec) c_32_hferrite16.inp - OK ( 0.10 sec) c_32_hferrite54.inp - OK ( 0.17 sec) c_32_La2O3.inp - OK ( 0.06 sec) c_32_NaCl.inp - OK ( 0.14 sec) c_32_NbO.inp - OK ( 0.04 sec) c_32_NiTi2.inp - OK ( 0.15 sec) c_32_Pt3O4.inp - OK ( 0.08 sec) c_32_Sb2Tl7.inp - OK ( 0.11 sec) c_32_Si34.inp - OK ( 0.16 sec) c_32_Si46.inp - OK ( 0.11 sec) c_32_spinel.inp - OK ( 0.21 sec) c_32_UB12.inp - OK ( 0.12 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.06 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.06 sec) c_5_aSe.inp - OK ( 0.06 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.07 sec) c_5_Au5Mn2.inp - OK ( 0.04 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 ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.04 sec) c_5_CuO.inp - OK ( 0.05 sec) c_5_FeCaSi2O6.inp - OK ( 0.09 sec) c_5_GeS2.inp - OK ( 0.05 sec) c_5_HgBr2.inp - OK ( 0.05 sec) c_5_KClO3.inp - OK ( 0.06 sec) c_5_NiTi.inp - OK ( 0.03 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.17 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 ( 0.04 sec) c_7_cubane.inp - OK ( 0.06 sec) c_7_FeTiO3.inp - OK ( 0.06 sec) c_7_PdAl.inp - OK ( 0.09 sec) c_8_AlF3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sym-4 (151 of 249) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-1-2 (160 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-1-3 (161 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.04 sec) c_17_rutile.inp - OK ( 0.06 sec) c_17_sCrFe.inp - OK ( 0.15 sec) c_17_SeTl.inp - OK ( 0.05 sec) c_17_Si2U3.inp - OK ( 0.04 sec) c_17_SiU3.inp - OK ( 0.07 sec) c_17_TCC.inp - OK ( 0.04 sec) c_17_ThH2.inp - OK ( 0.03 sec) c_17_V4Zn5.inp - OK ( 0.05 sec) c_17_zircon.inp - OK ( 0.09 sec) c_1_AsKSe2.inp - OK ( 0.05 sec) c_1_FeS2.inp - OK ( 0.04 sec) c_21_bainite.inp - OK ( 0.05 sec) c_21_bquartz.inp - OK ( 0.05 sec) c_21_CrSi2.inp - OK ( 0.04 sec) c_21_Mg2Ni.inp - OK ( 0.06 sec) c_22_Al5C3N.inp - OK ( 0.08 sec) c_22_bgraphite.inp - OK ( 0.03 sec) c_22_BN.inp - OK ( 0.03 sec) c_22_moissanite4.inp - OK ( 0.04 sec) c_22_moissanite6.inp - OK ( 0.06 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.06 sec) c_23_Fe2P.inp - OK ( 0.06 sec) c_23_KAgCN2.inp - OK ( 0.08 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.07 sec) c_24_AlCCr2.inp - OK ( 0.06 sec) c_24_AlN3Ti4.inp - OK ( 0.09 sec) c_24_AsTi.inp - OK ( 0.04 sec) c_24_BNk.inp - OK ( 0.04 sec) c_24_CaCu5.inp - OK ( 0.05 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.05 sec) c_24_CoSn.inp - OK ( 0.05 sec) c_24_Ctb.inp - OK ( 0.04 sec) c_24_Cu2Te.inp - OK ( 0.03 sec) c_24_CuS.inp - OK ( 0.05 sec) c_24_graphite.inp - OK ( 0.03 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.05 sec) c_24_lavesC14.inp - OK ( 0.04 sec) c_24_lavesC36.inp - OK ( 0.06 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.04 sec) c_24_londsalite.inp - OK ( 0.03 sec) c_24_MoS2.inp - OK ( 0.05 sec) c_24_Na3As.inp - OK ( 0.04 sec) c_24_Ni3Sn.inp - OK ( 0.05 sec) c_24_NiAs.inp - OK ( 0.04 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.05 sec) c_24_W2B5.inp - OK ( 0.07 sec) c_25_AgAuSe.inp - OK ( 0.07 sec) c_25_AlPS4.inp - OK ( 0.06 sec) c_25_BaS3.inp - OK ( 0.04 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.04 sec) c_27_aS.inp - OK ( 0.06 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.10 sec) c_27_CaCl2.inp - OK ( 0.03 sec) c_27_CaTiO3.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sym-2 (152 of 249) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-rtp-2 (162 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.05 sec) c_8_Fe2P.inp - OK ( 0.04 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.05 sec) c_9_moissanite.inp - OK ( 0.05 sec) c_9_NiS.inp - OK ( 0.04 sec) c_s24_CrCl3.inp - OK ( 0.07 sec) G_C1.inp - OK ( 0.03 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.03 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.03 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.03 sec) G_C6h.inp - OK ( 0.01 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 ( 0.03 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.03 sec) G_Cinfv.inp - OK ( 0.03 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.01 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.05 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.02 sec) G_D6.inp - OK ( 0.01 sec) G_D7d.inp - OK ( 0.02 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 ( 0.02 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.05 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.03 sec) G_Td.inp - OK ( 0.03 sec) G_Th.inp - OK ( 0.04 sec) G_T.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sym-5 (154 of 249) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-6-3 (163 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 1.25 sec) HeH-cdft-newton-fd1.inp -2.432124886375486 OK ( 4.50 sec) HeH-cdft-md-newton-1-1.inp -2.438122049300993 OK ( 2.44 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661488018 OK ( 2.60 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661488766 OK ( 2.70 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301762 OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-4-3 (159 of 249) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-15 (164 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.05 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.05 sec) c_10_bB.inp - OK ( 0.31 sec) c_10_Bi2Te3.inp - OK ( 0.03 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.04 sec) c_10_caswellsiverite.inp - OK ( 0.06 sec) c_10_Fe7W6.inp - OK ( 0.06 sec) c_10_H3Ho.inp - OK ( 0.06 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.07 sec) c_10_Mo2B5.inp - OK ( 0.05 sec) c_10_omega.inp - OK ( 0.04 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.04 sec) c_12_BPO4.inp - OK ( 0.05 sec) c_13_MoNi4.inp - OK ( 0.05 sec) c_13_PdS.inp - OK ( 0.05 sec) c_13_Te4Ti5.inp - OK ( 0.04 sec) c_14_cristaobalite.inp - OK ( 0.04 sec) c_14_keatite.inp - OK ( 0.09 sec) c_14_ST12.inp - OK ( 0.04 sec) c_15_BaS3.inp - OK ( 0.03 sec) c_15_chalcopyrite.inp - OK ( 0.06 sec) c_15_PZT.inp - OK ( 0.05 sec) c_15_stannite.inp - OK ( 0.08 sec) c_17_Al2Cu.inp - OK ( 0.04 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.04 sec) c_17_Al4Ba.inp - OK ( 0.03 sec) c_17_anatase.inp - OK ( 0.04 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.09 sec) c_17_AuCu.inp - OK ( 0.05 sec) c_17_B50.inp - OK ( 0.16 sec) c_17_bBeO.inp - OK ( 0.05 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.02 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.05 sec) c_17_Cu2Sb.inp - OK ( 0.04 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.05 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.05 sec) c_17_In2S3.inp - OK ( 0.08 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.06 sec) c_17_Mn12Th.inp - OK ( 0.06 sec) c_17_Mn3O4.inp - OK ( 0.05 sec) c_17_MoB.inp - OK ( 0.06 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.03 sec) c_17_NbNi8.inp - OK ( 0.06 sec) c_17_NbP.inp - OK ( 0.04 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sym-1 (157 of 249) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hybrid-2 (165 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148541385 OK ( 2.29 sec) si8_lsd_broy_wc_list.inp 992.1692766857 OK ( 2.11 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503316 OK ( 2.03 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 2.03 sec) c8_kerker.inp -44.11857062837849 OK ( 0.49 sec) c8_pmix.inp -43.56688833744323 OK ( 0.49 sec) c8_pmix_gapw.inp -41.11266625407767 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-6-3 (163 of 249) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dm-ls-scf-2 (166 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 0.96 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.43 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.12 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.87 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.87 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 0.96 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.52 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 0.98 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.40 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.47 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 1.87 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 1.80 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 1.79 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 0.83 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468169 OK ( 2.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-rtp-2 (162 of 249) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-4-2 (167 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.25 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.53 sec) H+.inp 0.016349647995117 OK ( 0.29 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.20 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.06 sec) multipole_charge.inp -15.287642442896628 OK ( 0.03 sec) multipole_charge_check.inp -15.287641646632428 OK ( 0.03 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603410 OK ( 0.01 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.85 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.03 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.28 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717476 OK ( 2.09 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.59 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.51 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 2.62 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105015 OK ( 1.95 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.15 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.06 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-1-3 (161 of 249) done in 28.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 0.60 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 0.68 sec) water_3_dist.inp -0.146090953012E-03 OK ( 0.69 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.19 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 0.65 sec) ethene.inp 0.300193181240E-02 OK ( 0.26 sec) butane.inp 0.465913117368E-01 OK ( 0.79 sec) deca_ala.inp -0.103615090453E+01 OK ( 1.92 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.23 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.38 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.21 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.24 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.24 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.21 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.24 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.08 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.20 sec) h2po4.inp -0.793833783008E+01 OK ( 0.46 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.41 sec) multi_frag.inp -0.417322869047E+01 OK ( 2.90 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 1.94 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.14 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.13 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.13 sec) h2.inp 0.0031286159 OK ( 0.02 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-1-2 (160 of 249) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/DFTB/regtest-nonscc (168 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733576721215 OK ( 7.05 sec) test_pexsi.inp -103.006481136707180 OK ( 3.81 sec) test_entropic_pexsi.inp -31.161826985084659 OK ( 11.57 sec) rho_mixing_pexsi.inp -43.839713739195361 OK ( 21.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-pexsi (156 of 249) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-2 (169 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest-4 (170 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581142 OK ( 2.29 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728262 OK ( 3.06 sec) CH3-hybrid-handh-lsd.inp -39.50416074421334 OK ( 2.73 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535527 OK ( 2.70 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303175 OK ( 2.64 sec) NE-hybrid-HSE03-lda.inp -128.91384797313987 OK ( 2.57 sec) NE-hybrid-HSE06-lda.inp -128.80112152310465 OK ( 2.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hybrid-2 (165 of 249) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nmr-5 (171 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977762 OK ( 0.38 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 1.37 sec) ace_ala_nme_pm6_02.inp -67.527159993653186 OK ( 1.53 sec) ace_ala_nme_pm6_03.inp -67.527159993653186 OK ( 1.38 sec) ace_ala_nme_pm6_04.inp -67.527160019356870 OK ( 0.98 sec) ace_ala_nme_pm6_05.inp -67.527160019356870 OK ( 1.08 sec) ace_ala_nme_pm6_06.inp -67.527160019356870 OK ( 1.11 sec) ace_ala_nme_pm6_07.inp -67.527159822622707 OK ( 1.29 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 1.51 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 1.44 sec) ace_ala_nme_pm6_10.inp -67.527164714464789 OK ( 0.88 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 1.12 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 0.99 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.23 sec) H2O-32-dftb-ls-5.inp -65.156508922082025 OK ( 0.40 sec) H2O-32-dftb-ls-6.inp -65.156509160977762 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dm-ls-scf-2 (166 of 249) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-shell-pol (172 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615058 OK ( 1.22 sec) HeH-cdft-newton-fd1backward.inp -2.80098998762764 OK ( 1.15 sec) HeH-cdft-newton-fd2.inp -2.71319787917598 OK ( 1.50 sec) HeH-cdft-newton-fd1central.inp -2.76357334875543 OK ( 1.50 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852527312176 OK ( 4.19 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516491 OK ( 0.87 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211832006500 OK ( 5.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-4-2 (167 of 249) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-stress (173 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.08 sec) ch2o-2.inp -5.82159061359821 OK ( 0.13 sec) ch2o-3.inp -5.81373413468792 OK ( 0.17 sec) ch2o-r.inp -5.81373413468792 OK ( 0.15 sec) h2-1.inp -0.70875565358819 OK ( 0.04 sec) h2-2.inp -0.70875565358819 OK ( 0.04 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969308 OK ( 0.10 sec) h2o-32_1.inp -131.08636939008781 OK ( 0.42 sec) h2o-32_2.inp -131.07999691054360 OK ( 0.45 sec) h2o-32_3.inp -131.07520911566399 OK ( 0.25 sec) h2o-32_4.inp -131.07520911521172 OK ( 1.85 sec) MoS.inp -2.99616182900092 OK ( 0.25 sec) n2.inp -4.86560729572791 OK ( 0.71 sec) s2.inp -4.83731808711857 OK ( 0.19 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.12 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.25 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 0.47 sec) co2_1.inp -8.55586246566686 OK ( 0.05 sec) co2_2.inp -8.55586246566686 OK ( 0.05 sec) co2_3.inp -8.55586246566686 OK ( 0.05 sec) si_kp1.inp -10.06358203475392 OK ( 0.87 sec) si_kp2.inp - OK ( 5.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/DFTB/regtest-nonscc (168 of 249) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hirshfeld (174 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.23 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.32 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.33 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.24 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.32 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.30 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.30 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.35 sec) fixed_points.inp 17.200199874623529 OK ( 0.01 sec) mtd_test0.inp -0.752844452905E-02 OK ( 5.01 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 4.93 sec) mtd_test0_cuthill.inp -0.876148635170E-02 OK ( 4.96 sec) mtd_test0_hillslow.inp -0.975271933343E-02 OK ( 4.93 sec) mtd_test0_cuthillslow.inp -0.980794744893E-02 OK ( 5.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-15 (164 of 249) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-image (175 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429732118 OK ( 4.50 sec) input_shell.inp -178.836492433277726 OK ( 4.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-shell-pol (172 of 249) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/NEB/regtest-4 (176 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest-4 4ring1.inp -596.99320457229805 OK ( 2.46 sec) 4ring2.inp -596.99253692951004 OK ( 2.45 sec) 5ring1.inp -747.21035426294452 OK ( 2.26 sec) 5ring2.inp -747.21035426294486 OK ( 2.19 sec) 5ring3.inp -747.20965558443811 OK ( 2.24 sec) 6ring1.inp -896.90110401255515 OK ( 2.13 sec) 6ring2.inp -896.90118006226896 OK ( 2.07 sec) 6ring3.inp -896.90058084917450 OK ( 2.30 sec) 6ring4.inp -896.90057395779513 OK ( 2.09 sec) 6ring5.inp -896.90289396067021 OK ( 2.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest-4 (170 of 249) done in 28.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.19 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.28 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.23 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.07 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.07 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.09 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.08 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.08 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.24 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.07 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.27 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.08 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.09 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.25 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.46 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.44 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 ( 0.72 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.66 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.34 sec) H2O-ST_debug.inp 0.0000019780 OK ( 3.08 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.26 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.30 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 2.20 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 2.41 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-2 (169 of 249) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-meta (177 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mp2-2 (178 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 1.22 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 2.23 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 1.89 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 3.99 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-stress (173 of 249) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ot-refine-2 (179 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.21 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.42 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.84 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 5.99 sec) o2-gapw-uks-3.inp 0.106841E+04 OK ( 5.79 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 4.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nmr-5 (171 of 249) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-2-1 (180 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160043265155625 OK ( 2.83 sec) Cubic_RPA_H2O_check_filtering.inp -17.160043265154645 OK ( 2.81 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957459085 OK ( 2.85 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935990809 OK ( 2.27 sec) Cubic_RPA_CH3.inp -7.415768771743406 OK ( 4.47 sec) Cubic_RPA_check_PAOs.inp -17.145686081749709 OK ( 3.12 sec) Cubic_RPA_H2O_standard_svd.inp -17.160037461528496 OK ( 2.94 sec) RPA_kpoints_H2O.inp -17.384611910788859 OK ( 17.37 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.384611923796246 OK ( 19.91 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384614981816160 OK ( 8.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-rpa-cubic-scaling (158 of 249) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dft-vdw-corr-1 (181 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576939 OK ( 0.32 sec) htest_2.inp -17.14603641576940 OK ( 0.33 sec) htest_3.inp -17.14603641576940 OK ( 0.35 sec) htest_4.inp -17.14603641576939 OK ( 0.34 sec) htest_5.inp -17.14603641576940 OK ( 0.34 sec) htest_6.inp -17.14603641576940 OK ( 0.44 sec) htest_7.inp -17.13771713040773 OK ( 0.40 sec) htest_8.inp -17.13771713040773 OK ( 0.40 sec) htest_9.inp -17.13771713040773 OK ( 0.53 sec) hlsd_1.inp -16.81101156919300 OK ( 0.58 sec) hlsd_2.inp -16.81101156919300 OK ( 0.73 sec) hlsd_3.inp -16.81101156919301 OK ( 0.65 sec) hlsd_4.inp -16.81101156919301 OK ( 0.57 sec) hlsd_5.inp -16.81101156919301 OK ( 0.66 sec) hlsd_6.inp -16.80070757657565 OK ( 0.72 sec) hlsd_7.inp -16.80070757657565 OK ( 0.69 sec) hlsd_8.inp -16.80070757657566 OK ( 0.86 sec) hlsd_9.inp -16.80070757657564 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hirshfeld (174 of 249) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/DFTB/regtest (182 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 3.09 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 3.07 sec) Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 3.03 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 4.55 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-image (175 of 249) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/xTB/regtest (183 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 11.78 sec) acid_water_meta.inp -79.84585655592818 OK ( 2.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-meta (177 of 249) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-9 (184 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260902 OK ( 1.85 sec) 2gly_IT-NEB-CV.inp -1.78745287549933 OK ( 2.66 sec) 2gly_IT-NEB-CV-res.inp -1.79824935539036 OK ( 1.20 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294895376 OK ( 4.38 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84469594685993 OK ( 3.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/NEB/regtest-4 (176 of 249) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-gapw (185 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482319 OK ( 9.05 sec) H2O-02.inp -17.157097357547681 OK ( 7.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mp2-2 (178 of 249) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-4-1 (186 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 0.26 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.26 sec) h2o_ot_lwdn_1.inp -17.09607220195588 OK ( 0.24 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.26 sec) o2_ot_chol_1.inp -31.70785812512160 OK ( 0.28 sec) o2_ot_chol_diis_1.inp -31.82229826057909 OK ( 0.35 sec) o2_ot_lwdn_1.inp -31.70373819277020 OK ( 0.34 sec) o2_ot_lwdn_diis_1.inp -31.81621403028390 OK ( 0.43 sec) h2o_ot_precond_2.inp -15.99989407894977 OK ( 0.17 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.13 sec) h2o_ot_precond_5.inp -15.99918948158304 OK ( 0.12 sec) h2o_ot_precond_6.inp -15.99918948158305 OK ( 0.13 sec) h2o_ot_precond_7.inp -15.97103079410607 OK ( 0.17 sec) h2o_ot_precond_8.inp -15.97103079410609 OK ( 0.15 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.14 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.14 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.16 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.20 sec) no_ot_precond_5.inp -24.52785846603322 OK ( 0.24 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.22 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.22 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.21 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 0.22 sec) no_ot_precond_11.inp -24.51330398784121 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ot-refine-2 (179 of 249) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-4 (187 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 2.58 sec) H2-vib_tc.inp -5.75138548 OK ( 2.56 sec) H2O-2.inp -17.14619644954590 OK ( 0.69 sec) H2O-3.inp -17.14553123459409 OK ( 0.73 sec) H2O-4.inp -17.14677584574921 OK ( 0.75 sec) ZrO.inp -62.20520122489678 OK ( 0.40 sec) Ar-12.inp -21.04251999575907 OK ( 0.64 sec) Ar-13.inp -21.12624107439710 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-2-1 (180 of 249) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/TMC/regtest (188 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566519 OK ( 11.15 sec) C2H4_GRRM.inp -13.92453880691061 OK ( 0.28 sec) h2o_GRRM.inp 1465.664690 OK ( 1.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gpw-9 (184 of 249) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.10 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.12 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.12 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.12 sec) epc_1.inp -4.07357205844602 OK ( 0.13 sec) epc_2.inp -4.07355023693330 OK ( 0.10 sec) epc_3.inp -4.10500910796087 OK ( 0.13 sec) epc_4.inp -4.07358020377115 OK ( 0.15 sec) fdeb_1.inp - OK ( 1.23 sec) fdeb_2.inp - OK ( 1.20 sec) fdeb_3.inp - OK ( 1.12 sec) fdeb_4.inp - OK ( 1.48 sec) fdeb_5.inp - OK ( 1.01 sec) fdeb_6.inp - OK ( 1.47 sec) fdeb_7.inp - OK ( 1.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/DFTB/regtest (182 of 249) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-1-1 (189 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052093820 OK ( 2.07 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.18 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.06 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.07 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.07 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.29 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.17 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.34 sec) dftd3src1.inp -0.02610167828267 OK ( 2.79 sec) dftd3src2.inp -0.01190472609911 OK ( 6.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dft-vdw-corr-1 (181 of 249) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615058 OK ( 1.28 sec) HeH-cdft-secant.inp -2.43380161366968 OK ( 1.86 sec) HeH-cdft-broyden-bt1.inp -2.43247404298231 OK ( 2.83 sec) HeH-cdft-broyden-bt2.inp -2.43226496743063 OK ( 2.82 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270791022357 OK ( 2.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-4-1 (186 of 249) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-14 (191 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-chi-1 (190 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-10 (192 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728119 OK ( 1.49 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 1.54 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475009 OK ( 5.82 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 5.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-gapw (185 of 249) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ot-refine (193 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.22 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.18 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.18 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.20 sec) epc_1.inp -5.77019903377017 OK ( 0.19 sec) epc_2.inp -5.77017237051011 OK ( 0.19 sec) epc_3.inp -5.77019903377017 OK ( 0.23 sec) epc_4.inp -5.77021119370205 OK ( 0.23 sec) fdeb_1.inp - OK ( 1.41 sec) fdeb_2.inp - OK ( 1.39 sec) fdeb_3.inp - OK ( 1.32 sec) fdeb_4.inp - OK ( 1.63 sec) fdeb_5.inp - OK ( 1.25 sec) fdeb_6.inp - OK ( 1.65 sec) fdeb_7.inp - OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/xTB/regtest (183 of 249) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-1 (194 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.01 sec) TMC_1pot_H2ONH4.inp 0.20328768924022111 OK ( 0.09 sec) TMC_prot_reorder.inp 4.7761910846989553 OK ( 0.48 sec) TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.21 sec) TMC_PT.inp 0.55029051152245523 OK ( 0.12 sec) TMC_NPT.inp 4.4183527090890653 OK ( 0.19 sec) TMC_NPT_2pot.inp 4.7682876287348028 OK ( 0.61 sec) TMC_NPT_2pot_2.inp 4.7658426157334697 OK ( 0.61 sec) TMC_NPT_2pot_PT.inp 4.7855708318741721 OK ( 0.28 sec) TMC_sub_box.inp - OK ( 0.46 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.06 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/TMC/regtest (188 of 249) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 1.90 sec) crys_per_qmmm_anal.inp -0.03306937241440 OK ( 1.90 sec) crys_per_qmmm_spln.inp -0.03306936676764 OK ( 1.91 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.01 sec) acn-qmmm-re.inp -14.78512402427712 OK ( 0.52 sec) acn-conn-1.inp -291.98859621229764 OK ( 1.62 sec) wat_nacl.inp -16.691503876219254 OK ( 1.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-4 (187 of 249) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mp2-1 (196 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/SE/regtest_2 (195 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 1.26 sec) water-cdft-1.inp 7.980507208154 OK ( 0.29 sec) water-cdft-2.inp 7.980507208154 OK ( 0.30 sec) water-cdft-3.inp 7.980507208154 OK ( 0.30 sec) water-cdft-4.inp 7.980507208154 OK ( 0.32 sec) water-cdft-5.inp 7.980507208154 OK ( 0.34 sec) water-cdft-6.inp 7.980507208154 OK ( 0.35 sec) water-cdft-9.inp 9.993315307080 OK ( 3.58 sec) water-cdft-7.inp 7.895327942825 OK ( 0.30 sec) water-cdft-8.inp 7.980463707323 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-1 (194 of 249) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gapw-2 (197 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.22 sec) pot_input.inp 0.427871243040E-01 OK ( 0.04 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.07 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.06 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.06 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.07 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.06 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.05 sec) gmax.inp -0.108299222629E+01 OK ( 0.08 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.08 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.96 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.84 sec) argon.inp -0.211229963864E+00 OK ( 0.69 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.56 sec) water_1.inp 0.374760458659E-02 OK ( 0.85 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.10 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.14 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.15 sec) water_2.inp 0.268336530288E-02 OK ( 0.78 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-1-1 (189 of 249) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622524 OK ( 0.56 sec) h2o_ot_refine_2.inp -17.09533893326594 OK ( 0.56 sec) h2o_ot_refine_diis_1.inp -17.16034285285234 OK ( 0.67 sec) h2o_ot_refine_diis_2.inp -17.13286784413787 OK ( 0.63 sec) o2_ot_refine_1.inp -31.50322326962442 OK ( 0.94 sec) o2_ot_refine_2.inp -31.29867256671145 OK ( 0.99 sec) o2_ot_refine_diis_1.inp -31.68975974949592 OK ( 1.19 sec) o2_ot_refine_diis_2.inp -31.26277230138733 OK ( 1.10 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 0.81 sec) o2_ot_refine_roks.inp -31.23722653728601 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ot-refine (193 of 249) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-md-lgvregion (199 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.05 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.00 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 4.98 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 4.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-chi-1 (190 of 249) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.69 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.77 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.68 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.83 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.91 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 1.25 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.05 sec) imp_test_21.inp 0.804574647188983 OK ( 0.03 sec) imp_test_22.inp 0.804574647188983 OK ( 0.01 sec) opbend_test.inp 3.691532536434223 OK ( 0.04 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 ( 0.02 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.03 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-14 (191 of 249) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-2-erf (198 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.14 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.11 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.10 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.15 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.16 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.16 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.53 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.50 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.46 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.57 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 0.88 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.06 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.19 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 ( 0.62 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-10 (192 of 249) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-2 (202 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-8 (201 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-2-swave (200 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012467 OK ( 5.17 sec) Li.inp -7.442887463667666 OK ( 6.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mp2-1 (196 of 249) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-almo-eda (203 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.75 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.85 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.79 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.76 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.47 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.71 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.54 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.70 sec) Si_tersoff_qmmm.inp -3418.06809308966194 OK ( 3.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/SE/regtest_2 (195 of 249) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-gauss (204 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 0.99 sec) NO2-ROKS.inp -203.77833570926910 OK ( 1.98 sec) C-levelshift.inp -37.44694658478200 OK ( 1.03 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 2.86 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-gapw-2 (197 of 249) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest-3-3 (205 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 1.01 sec) langevin_regions-2.inp -34.29677997265435 OK ( 1.07 sec) langevin_regions-3.inp -34.28350376127469 OK ( 1.00 sec) langevin_regions-4.inp -34.28727275621166 OK ( 1.07 sec) langevin_regions-5.inp -34.36743837328400 OK ( 1.66 sec) langevin_regions-6.inp -34.36335765695711 OK ( 1.54 sec) langevin_regions-7.inp -34.37404052082774 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-md-lgvregion (199 of 249) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641197 OK ( 8.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-almo-eda (203 of 249) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ot-1-vib (207 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-epr-2 (206 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796691 OK ( 0.19 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.19 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633921 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126080 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139046 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146545 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631509 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-2-erf (198 of 249) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-elpa-qr (208 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615058 OK ( 1.34 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.37 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.47 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.30 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.35 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.32 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.40 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.40 sec) HeH-cdft-5.inp 0.1451730893003 OK ( 0.63 sec) HeH-cdft-6.inp 0.1451730893005 OK ( 0.68 sec) HeH-cdft-7.inp 0.1451730893003 OK ( 0.60 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.24 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-2 (202 of 249) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-all-electron (209 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430418 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743675 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724424 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888605 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532481 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602523 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799580 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-2-swave (200 of 249) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hybrid-1 (210 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.02 sec) G87_2.inp -0.145433971013E+01 OK ( 1.87 sec) G96.inp -0.136974966200E+01 OK ( 1.95 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 1.84 sec) water.inp -0.217671791223E-04 OK ( 0.84 sec) water_vel.inp 0.326955141887E-03 OK ( 0.77 sec) water_2.inp 0.210987116850E-02 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-8 (201 of 249) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/FARMING/regtest-1 (211 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.02 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 ( 0.04 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-2019-11-13_11-57-41/tests/Fist/regtest-gauss (204 of 249) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/TMC/regtest_ana_post_proc (212 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048520094 OK ( 1.72 sec) si128-elpa-qr.inp 0.24150048520094 OK ( 1.79 sec) si128-elpa-qr-unsafe.inp 0.24150048520094 OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-elpa-qr (208 of 249) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/FE/regtest-1 (213 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.29 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.05 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.07 sec) TMC_ana_dip_cl.inp 0.24431502075681572 OK ( 0.06 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.05 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.08 sec) TMC_ana_extend_trajectory.inp - OK ( 0.25 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/TMC/regtest_ana_post_proc (212 of 249) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.24 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 1.64 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 3.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-all-electron (209 of 249) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-9 (214 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.60 sec) farming-2.inp - OK ( 0.59 sec) farming-3.inp - OK ( 0.30 sec) farming-4.inp - OK ( 0.62 sec) farming-5.inp - OK ( 0.74 sec) farming-6.inp - OK ( 0.23 sec) farming-7.inp - OK ( 0.59 sec) farming-8.inp - OK ( 0.49 sec) farming-9.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/FARMING/regtest-1 (211 of 249) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ot-refine-3 (215 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-11 (216 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088575 OK ( 2.13 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104157 OK ( 2.15 sec) H2O-hybrid-pbe0.inp -76.31995335312671 OK ( 2.13 sec) H2O-hybrid-b3lyp.inp -76.37338940401855 OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-hybrid-1 (210 of 249) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-as (217 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881213 OK ( 1.96 sec) wfn_ex2.inp -636.12635360967352 OK ( 1.91 sec) wfn_ex3.inp -636.12635356502437 OK ( 2.26 sec) wfn_ex4.inp -636.12635359100307 OK ( 2.55 sec) H2O-4.inp -636.04298707892519 OK ( 3.62 sec) LiH.inp 1.045281E+01 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest-3-3 (205 of 249) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-rtp-1 (218 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 7.48 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.31 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-epr-2 (206 of 249) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-13 (219 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 2.49 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 2.61 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 2.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/FE/regtest-1 (213 of 249) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nmr-3 (220 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.16 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.35 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.19 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.30 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.21 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.21 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-9 (214 of 249) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 0.81 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 0.87 sec) vib-mixed.inp 2160.694012 OK ( 2.66 sec) dip-mixed.inp -17.248506334900593 OK ( 0.79 sec) vib-int-mixed.inp 2284.491113 OK ( 11.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ot-1-vib (207 of 249) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-3-1 (222 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 1.32 sec) be.inp -14.49107600944465 OK ( 5.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-as (217 of 249) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mom-1 (223 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/NEB/regtest-2 (221 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/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 ( 0.21 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 ( 0.24 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.16 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.19 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.21 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.20 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.23 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.18 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-11 (216 of 249) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681654 OK ( 0.38 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 0.43 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231907 OK ( 0.62 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231908 OK ( 0.68 sec) h2o_ot_refine_3.inp -17.08884672062653 OK ( 0.24 sec) h2o_ot_refine_4.inp -17.11857283462034 OK ( 0.26 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 0.42 sec) o2_ot_refine_4.inp -31.58768162894826 OK ( 0.34 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.18 sec) h2o_ot_precond_2.inp -16.06790080245652 OK ( 0.14 sec) h2o_ot_precond_3.inp -16.02559849773783 OK ( 0.15 sec) h2o_ot_precond_4.inp -15.85782186381702 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ot-refine-3 (215 of 249) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-pao-3 (225 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/NEB/regtest-1 (224 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.41 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.63 sec) H2-rtp.inp -0.90223968349591 OK ( 0.89 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.11 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.84 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-rtp-1 (218 of 249) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/optimize_input/regtest-1 (226 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 3.85 sec) check_ex_14.inp 0.005020140884419 OK ( 0.07 sec) test_ex_14.inp 0.005020140884419 OK ( 0.05 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.04 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-13 (219 of 249) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-spin-spin-1 (227 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.60 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.38 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.36 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.34 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-pao-3 (225 of 249) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-properties/resp (228 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.08 sec) driver.inp 0.1072347063760515E+03 OK ( 0.35 sec) driver-restart.inp 0.1076965059321603E+03 OK ( 0.63 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/optimize_input/regtest-1 (226 of 249) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nmr-2 (229 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775137 OK ( 0.90 sec) 2gly_CI-NEB.inp -0.18925537289878 OK ( 1.08 sec) 2gly_EB-NEB.inp 49.32408422891255 OK ( 0.88 sec) 2gly_IT-NEB.inp 0.38518828458706 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/NEB/regtest-1 (224 of 249) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest-3-1 (230 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 3.42 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.27 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nmr-3 (220 of 249) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-field (231 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615058 OK ( 1.17 sec) HeH-cdft-state-1.inp 0.048406444534 OK ( 1.62 sec) HeH-cdft-state-2-reversed.inp -1.819391902442 OK ( 1.74 sec) HeH-mixed-cdft-reversed-1.inp 616.641603571591 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-cdft-3-1 (222 of 249) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/FE/regtest-3 (232 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416964 OK ( 0.56 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 0.50 sec) h2o_pbe_mom_s2.inp -16.85959056542186 OK ( 0.61 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.54 sec) h2o_pbe_t1.inp -16.96729857609427 OK ( 0.72 sec) h2o_pbe_mom_t2.inp -16.87080862223539 OK ( 0.55 sec) h2o_pbe_mom_t3.inp -16.82720533369756 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-mom-1 (223 of 249) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-optbas (233 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383607203 OK ( 0.98 sec) 2gly_DIIS-NEB.inp -2.62726002521100 OK ( 0.73 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460280 OK ( 0.51 sec) 2gly_DIIS-SD-2.inp -1.06490775790863 OK ( 0.91 sec) 2gly_DIIS-DNEB.inp -1.91989337360663 OK ( 0.85 sec) 2gly_DIIS-SM.inp 1.75820641299328 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/NEB/regtest-2 (221 of 249) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-elpa (234 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-elpa H2O-6.inp -17.14603641576940 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-elpa (234 of 249) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-field efield.inp - OK ( 0.14 sec) dfield.inp - OK ( 0.12 sec) efield_md.inp 0.374760458659E-02 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-field (231 of 249) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-linearscaling (235 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SWARM/regtest-glbopt-1 (236 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.24 sec) H-0.inp -0.319258384771667 OK ( 0.09 sec) H2-0.inp -0.993280881213762 OK ( 0.14 sec) H2.inp -0.037305167769230 OK ( 0.10 sec) H2O-MNDO.inp -12.913048351744971 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SE/regtest-3-1 (230 of 249) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/TAMC/regtest (237 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.45 sec) CH3OH_periodic.inp 2.456029 OK ( 0.32 sec) graphite.inp -1.073313 OK ( 0.69 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.37 sec) graphite_REPEAT.inp 0.006058 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-properties/resp (228 of 249) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS (238 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 1.51 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/FE/regtest-3 (232 of 249) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845325 OK ( 0.78 sec) opt-1.inp -.46916008E+03 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-optbas (233 of 249) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/NEB/regtest-3 (239 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.76 sec) ch4-gapw-issc-2.inp 0.1124132863258171E+01 OK ( 0.88 sec) no-gapw-issc-1.inp 0.2411285287369011E+03 OK ( 1.03 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.40 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.74 sec) he-polar-1.inp 0.136258E+02 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-spin-spin-1 (227 of 249) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-lsroks (240 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-lrigpw (241 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.43 sec) w3-filter.inp -51.14051793380911 OK ( 0.65 sec) w3-filter-2.inp -78.30555080270767 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-linearscaling (235 of 249) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/FE/regtest-2 (242 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 4.53 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-nmr-2 (229 of 249) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.31 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.21 sec) LJ10_mincrawl_1.inp -0.28422075E-01 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/SWARM/regtest-glbopt-1 (236 of 249) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-fftw (243 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-quip (244 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-quip (244 of 249) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026096014 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QMMM/QS/regtest-lrigpw (241 of 249) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/ATOM/regtest-libxc (245 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664269 OK ( 0.66 sec) 2gly_IT-NEB-res.inp 0.38518828458707 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/NEB/regtest-3 (239 of 249) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-plumed2 (246 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sto (247 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-lsroks O2.inp -31.43642997434280 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-lsroks (240 of 249) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271159 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-fftw (243 of 249) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ri-laplace-mp2-cubic (248 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/Fist/regtest-plumed2 (246 of 249) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/ATOM/regtest-libxc (245 of 249) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dm-ls-scf-4 (249 of 249) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/TAMC/regtest dimer.inp -31.336010794984645 OK ( 3.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/TAMC/regtest (237 of 249) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/FE/regtest-2 (242 of 249) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS C.inp -5.33863059845551 OK ( 3.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS (238 of 249) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sto H2O_t1.inp -75.65968909943213 OK ( 2.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-sto (247 of 249) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902110 OK ( 0.43 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902110 OK ( 0.42 sec) H2O-dft-ls-PROOT3.inp -17.031737715849744 OK ( 0.42 sec) H2O-dft-ls-PROOT4.inp -17.031737702667684 OK ( 0.43 sec) H2O-dft-ls-PROOT5.inp -17.031737600341973 OK ( 0.43 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145989 OK ( 0.42 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145989 OK ( 0.42 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145989 OK ( 0.44 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145911 OK ( 0.45 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152423 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-dm-ls-scf-4 (249 of 249) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720178 OK ( 4.72 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944670 OK ( 5.30 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944682 OK ( 5.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/tests/QS/regtest-ri-laplace-mp2-cubic (248 of 249) done in 17.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-11-13_11-57-41 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=74.39, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=23.207, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=16.944, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=9.9435, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=6.414, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=3.394, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3274 Number of NEW tests 0 Total number of tests 3274 GREPME 0 0 3274 0 3274 X Summary: correct: 3274 / 3274; 29min Status: OK -------------------------------------------------------------------------- Regtest took 1756.00 seconds. -------------------------------------------------------------------------- Wed Nov 13 12:26:56 UTC 2019 *************************** testing ended ******************************** EndDate: 2019-11-13 12:26:56+00:00