StartDate: 2020-02-19 20:36:50+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: 26675c831e1a8448c8cd6ab0d75aa144c42e8967 CommitTime: 2020-02-19 14:47:33 +0100 CommitAuthor: Ole Schütt CommitSubject: docker: Set OMP_NUM_THREADS in i-PI test 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-d3691ee-buildargs-c7d4c98 Sending build context to Docker daemon 74.24kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> d74fcb7e8b4d Step 3/9 : WORKDIR /workspace ---> Running in 622044f40e41 Removing intermediate container 622044f40e41 ---> cb19b3986765 Step 4/9 : COPY ./scripts/install_basics.sh . ---> 3c2fcc905d7f Step 5/9 : RUN ./install_basics.sh ---> Running in e45b0e08b888 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 ... 13917 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 e45b0e08b888 ---> bd347c0490e1 Step 6/9 : COPY ./scripts/install_regtest.sh . ---> 843ec12a556f Step 7/9 : RUN ./install_regtest.sh local psmp ---> Running in ae14eb69d6ff './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 ae14eb69d6ff ---> d2e8927c5d2f Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> b3eb8c23c247 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "psmp"] ---> Running in 6c1f15a512a2 Removing intermediate container 6c1f15a512a2 ---> 783271e4ab4e Successfully built 783271e4ab4e Successfully tagged gcr.io/cp2k-org-project/img_cp2k-openmpi-psmp-arch-132:gittree-6fc539c-buildargs-c63cd87 Pushing image cp2k-openmpi-psmp... done. #################### Running Image cp2k-openmpi-psmp #################### ========== Fetching Git Commit ========== CommitSHA: 26675c831e1a8448c8cd6ab0d75aa144c42e8967 CommitTime: 2020-02-19 14:47:33 +0100 CommitAuthor: Ole Schütt CommitSubject: docker: Set OMP_NUM_THREADS in i-PI test ========== 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 Feb 19 20:52:55 UTC 2020 configuration: local-psmp regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55 regtesting location last dir: /workspace/cp2k/regtesting/local/psmp/LAST-local-psmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 2 OMP_NUM_THREADS = 2 cp2k_run_prefix = mpiexec --bind-to none --allow-run-as-root -np 2 cp2k_run_postfix = cp2k_prefix = mpiexec --bind-to none --allow-run-as-root -np 2 /workspace/cp2k/regtesting/local/psmp/../../..//exe/local/cp2k.psmp cp2k_postfix = cp2k_version = psmp dir_triplet = local job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 --------------------------- GIT ------------------------------------------ CommitSHA: 26675c831e1a8448c8cd6ab0d75aa144c42e8967 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 679566c6a4b67d5484aafe2accd513b8bd9eacd8 Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: 63b74ea040356b22c545a7e76e4c29f7079a0f9a Commmit SHA of submodule in exts/dbcsr: 68b4e4889133aaa46a62b19cf6dc083bac5acf92 CommitTime: 2020-02-19 14:47:33 +0100 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: docker: Set OMP_NUM_THREADS in i-PI test --------------------------- 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 115610 115610 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = /opt/cp2k-toolchain/install/gcc-9.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-9.2.0/bin/g++ AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__ELPA -D__LIBPEXSI -D__QUIP -D__PLUMED2 -D__GSL -D__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 = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openmpi-4.0.2/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.7/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.14/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-0.9.10/include' -I/opt/cp2k-toolchain/install/sirius-6.4.4/include -std=c99 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openmpi-4.0.2/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.7/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.14/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-0.9.10/include' -I/opt/cp2k-toolchain/install/sirius-6.4.4/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openmpi-4.0.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openmpi-4.0.2/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.7/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.7/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.14/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.14/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -L'/opt/cp2k-toolchain/install/elpa-2019.05.001/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2019.05.001/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -L'/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -L'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -L'/opt/cp2k-toolchain/install/plumed-2.5.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.5.2/lib' -L'/opt/cp2k-toolchain/install/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/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-0.9.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib' -L'/opt/cp2k-toolchain/install/sirius-6.4.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-6.4.4/lib' LIBS = -lsirius -lspfft -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) 9.2.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (psmp) =========== /opt/cp2k-toolchain/install/gcc-9.2.0/bin/gcc --version gcc (GCC) 9.2.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (psmp) =========== ar V GNU ar (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 2.7.17 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc2 (Development Version) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=psmp (make output is written to /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/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 (0x00007ffef8b14000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.10/lib/libspfft.so.0 (0x00007f5e8c7e8000) libhdf5.so.103 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5.so.103 (0x00007f5e8c29f000) libhdf5_hl.so.100 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5_hl.so.100 (0x00007f5e8c07b000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f5e8be31000) libgsl.so.23 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgsl.so.23 (0x00007f5e8b9c2000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgslcblas.so.0 (0x00007f5e8b788000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumed.so (0x00007f5e8b581000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f5e8b37d000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libstdc++.so.6 (0x00007f5e8af9e000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f5e8ad81000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f5e8ab62000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007f5e8a94d000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f5e8a52a000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f5e8a323000) libmpi.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.2/lib/libmpi.so.40 (0x00007f5e8a00e000) libopenblas_omp.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.7/lib/libopenblas_omp.so.0 (0x00007f5e89290000) libmpi_usempif08.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.2/lib/libmpi_usempif08.so.40 (0x00007f5e8905d000) libmpi_usempi_ignore_tkr.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.2/lib/libmpi_usempi_ignore_tkr.so.40 (0x00007f5e88e52000) libmpi_mpifh.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.2/lib/libmpi_mpifh.so.40 (0x00007f5e88bea000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgfortran.so.5 (0x00007f5e8875a000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f5e883bc000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgomp.so.1 (0x00007f5e88186000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgcc_s.so.1 (0x00007f5e87f6e000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libquadmath.so.0 (0x00007f5e87d27000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f5e87936000) /lib64/ld-linux-x86-64.so.2 (0x00007f5e8ca1a000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumedKernel.so (0x00007f5e86f62000) libopen-rte.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.2/lib/libopen-rte.so.40 (0x00007f5e86cac000) libopen-pal.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.2/lib/libopen-pal.so.40 (0x00007f5e869ae000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f5e867a6000) libutil.so.1 => /lib/x86_64-linux-gnu/libutil.so.1 (0x00007f5e865a3000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack quip smm_dnn smm xsmm plumed2 spglib sirius Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/test/UNIT/parallel_rng_types_unittest (1 of 260) Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/test/UNIT/libcp2k_unittest (2 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/UNIT/parallel_rng_types_unittest (1 of 260) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-corr_dipm (3 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-admm-gapw (4 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-rs-dhft (5 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sos-mp2-lr (6 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/UNIT/libcp2k_unittest (2 of 260) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-rpa-lr (7 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mp2-lr (8 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-xastdp (9 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-negf (10 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143442 OK ( 5.67 sec) H2O-srLDAlrMP2.inp -14.953293495365815 OK ( 4.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-rs-dhft (5 of 260) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-negf-fft (11 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025427 OK ( 3.32 sec) run-corr_dipm-UKS.inp 0.0002023506 OK ( 12.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-corr_dipm (3 of 260) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ri-rpa-axk (12 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102426455496 OK ( 8.18 sec) H2O-sos-mp2-lr.inp -16.861066997408038 OK ( 8.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sos-mp2-lr (6 of 260) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ri-rpa-rse (13 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-negf li_chain.inp - OK ( 28.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-negf (10 of 260) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-hirshfeld-2 (14 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757775046 OK ( 9.05 sec) Cubic_RPA_RSE_H2.inp -1.174786326067129 OK ( 2.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ri-rpa-rse (13 of 260) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-hirshfeld (15 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265900 OK ( 6.08 sec) H2O-mp2-gpw-lr.inp -16.964068900743449 OK ( 4.21 sec) H2O-ri-mp2-lr.inp -16.861821881785826 OK ( 5.38 sec) H2O-ri-mp2-lr-mme.inp -16.856185385706134 OK ( 12.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mp2-lr (8 of 260) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SIRIUS/regtest-1 (16 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621634 OK ( 5.39 sec) H2O-ri-rpa-lr-mme.inp -16.851027583170136 OK ( 4.31 sec) H2O-rpa-axk-lr.inp -16.840956522833128 OK ( 11.33 sec) H2O-rpa-cubic-lr.inp -16.867724874163940 OK ( 6.07 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482555904 OK ( 3.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-rpa-lr (7 of 260) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-embed (17 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615058 OK ( 1.54 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.48 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.52 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.33 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.36 sec) HeH-cdft-3.inp 1.197176200352 OK ( 0.43 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-hirshfeld (15 of 260) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-pod (18 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.51 sec) HeH-cdft-state-1.inp 0.161058337228 OK ( 0.88 sec) HeH-cdft-state-2.inp 1.849710970190 OK ( 1.55 sec) HeH-mixed-cdft-1.inp 204.357138289166 OK ( 0.62 sec) HeH-mixed-cdft-2.inp 154.149819064039 OK ( 0.60 sec) HeH-mixed-cdft-3.inp -2.80477609770105 OK ( 0.60 sec) HeH-mixed-cdft-8.inp 204.357138289166 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-hirshfeld-2 (14 of 260) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-debug-1 (19 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 34.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-negf-fft (11 of 260) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-debug-2 (20 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411410372 OK ( 17.77 sec) RPA_AXK_H2O_svd.inp -17.230359328490483 OK ( 17.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ri-rpa-axk (12 of 260) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-debug-3 (21 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918447 OK ( 6.23 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918445 OK ( 7.30 sec) CH3-BP-CAUCHY.inp -7.34857884918453 OK ( 6.56 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959441 OK ( 4.60 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 8.37 sec) H2O-ADMMP-OPTX.inp -16.84585714177486 OK ( 2.83 sec) O2-triplet-ADMMS.inp -31.32005439216033 OK ( 22.80 sec) MD-1.inp -8.05212222523911 OK ( 15.16 sec) H2-geo-ALL.inp -1.15504228285304 OK ( 12.31 sec) MD-2-ALL.inp -8.05318571872181 OK ( 14.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-admm-gapw (4 of 260) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-diag (22 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-xastdp Ne-LDA-extRI_XAS.inp 833.277232 OK ( 23.53 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.67 sec) H2O-B3LYP-full.inp 519.570612 OK ( 6.24 sec) H2O-B3LYP-full-restart.inp - OK ( 1.04 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 7.80 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 3.46 sec) Ne-pbc-shortrange-metric.inp 890.495800 OK ( 3.83 sec) Ne-pbc-truncated.inp 890.773794 OK ( 4.33 sec) Ne-pbc-truncated-metric.inp 890.780820 OK ( 5.49 sec) SiH4-PBE0-admm-pseudo.inp 146.188189 OK ( 16.49 sec) CH3-PBE-uks.inp 265.243216 OK ( 17.74 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 4.40 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 4.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-xastdp (9 of 260) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/xTB/regtest-1 (23 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941182E+02 OK ( 30.50 sec) h2o_pbe0_admm.inp 0.159060491447E+02 OK ( 32.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-debug-3 (21 of 260) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/xTB/regtest-2 (24 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636669E+00 OK ( 8.47 sec) h2o_polar.inp 0.164538039001E+02 OK ( 12.15 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 7.11 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 9.76 sec) h2o_gga.inp 0.163373158129E+02 OK ( 23.72 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 25.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-debug-1 (19 of 260) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/xTB/regtest-3 (25 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 10.98 sec) hellium-pbe-4A.inp -4.96152027219957 OK ( 21.27 sec) hellium-pbe-5A.inp -4.96149931118567 OK ( 18.53 sec) ethylene-pbe-4A.inp -26.56120428551343 OK ( 12.58 sec) furane-pbe-4A.inp -80.83277822270711 OK ( 31.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-pod (18 of 260) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/xTB/regtest-4 (26 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SIRIUS/regtest-1 Au.inp -147.225566687840285 OK ( 13.06 sec) Fe.inp -253.637351927185136 OK ( 15.10 sec) Fe_dos.inp -253.637351927185136 OK ( 14.88 sec) He-full-potential.inp -2.834735459930106 OK ( 52.85 sec) SrVO.inp -156.376729559172361 OK ( 15.92 sec) LiF.inp -36.658529509181719 OK ( 4.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SIRIUS/regtest-1 (16 of 260) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/xTB/regtest-5 (27 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563711 OK ( 1.59 sec) H2O-32-xtb-ls-2.inp -46.150675466684646 OK ( 0.58 sec) H2O-32-xtb-ls-3.inp -92.315985245115868 OK ( 0.57 sec) H2O-32-xtb-ls-4.inp -92.315984055511180 OK ( 0.68 sec) H2O-32-xtb-ls-5.inp -92.315984901303707 OK ( 0.71 sec) H2O-32-xtb-ls-6.inp -92.315984055511180 OK ( 0.76 sec) H2O-32-xtb-ls-7.inp -92.315984880743031 OK ( 0.70 sec) H2O-32-xtb-ls-8.inp -92.315984904028056 OK ( 0.58 sec) H2O-xtb-tc2-1.inp -92.315984177974556 OK ( 0.60 sec) H2O-xtb-tc2-2.inp -92.315984177975039 OK ( 0.64 sec) H2O-32-xtb-trs4.inp -46.150675498716289 OK ( 0.39 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716289 OK ( 0.53 sec) h2o_vib.inp 1465.664690 OK ( 1.88 sec) tmol.inp -41.908538858132424 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/xTB/regtest-4 (26 of 260) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-almo-strong (28 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331236295E+02 OK ( 26.38 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 30.94 sec) h2o_hfx.inp 0.155040875037E+02 OK ( 15.64 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 32.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-debug-2 (20 of 260) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-elpa-2 (29 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327967225579 OK ( 0.37 sec) H2O-elpa-redistribute-forced.inp -16.973327967225579 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-elpa-2 (29 of 260) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-5 (30 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 1.17 sec) H2O-field-gopt-lsd.inp -5.76960970105321 OK ( 2.63 sec) H2O-field.inp - OK ( 11.08 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 0.70 sec) HF-field.inp -5.62817044142931 OK ( 1.41 sec) HF-field-gopt.inp -5.66007154684371 OK ( 1.10 sec) HF-field-debug.inp - OK ( 7.39 sec) HF-dfilter-debug.inp - OK ( 3.94 sec) HF-dfield-gopt.inp -5.66113975866983 OK ( 1.59 sec) HF-dfield.inp -5.66099020967573 OK ( 0.58 sec) HF-dfield-debug.inp - OK ( 3.56 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.16 sec) HF-loc-field-gopt.inp -5.66976248302822 OK ( 1.44 sec) HF-loc-field-debug.inp - OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/xTB/regtest-2 (24 of 260) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Pimd/regtest-1 (31 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.29 sec) h2o_rtp.inp -5.76549019125162 OK ( 4.88 sec) h2o_emd.inp -5.76683221361976 OK ( 3.35 sec) si8_wan.inp -14.36403406798004 OK ( 1.55 sec) si_kp.inp -14.75266668089114 OK ( 2.88 sec) tmol.inp -41.90853885813242 OK ( 0.86 sec) ch2o.inp -7.84456570305607 OK ( 0.21 sec) ch2o_print.inp -7.84456570305607 OK ( 0.41 sec) ch2o_cube.inp -7.84456570305607 OK ( 0.69 sec) ch2o_dens.inp -7.84456570305608 OK ( 1.23 sec) ch2o_loc.inp -13.55045387785747 OK ( 1.17 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.68 sec) si_print.inp -14.75266668088227 OK ( 3.19 sec) si_band.inp -14.75266668088227 OK ( 2.19 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.32 sec) graphite-stm.inp -7.91352193418529 OK ( 2.07 sec) si_dos.inp -14.75266668088227 OK ( 2.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/xTB/regtest-3 (25 of 260) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Pimd/regtest-2 (32 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.61 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.47 sec) ch2o_lsd.inp -7.19650182424154 OK ( 2.87 sec) ch2o_smear.inp -7.19650182424155 OK ( 2.12 sec) tmol.inp -41.90853885813242 OK ( 0.82 sec) h2.inp -1.03458111733093 OK ( 0.43 sec) h2o-md.inp -185.14802701318166 OK ( 8.51 sec) h2o_str.inp -5.76547341028092 OK ( 3.20 sec) h2o-atprop.inp -185.16704903931222 OK ( 8.87 sec) h2o-atprop0.inp -187.45499307089008 OK ( 1.23 sec) si_geo.inp -14.55678348854956 OK ( 1.89 sec) si_kp.inp -14.75431646498811 OK ( 23.42 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/xTB/regtest-1 (23 of 260) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mp2-grad (33 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891771 OK ( 6.37 sec) bn.inp -50.599959228858147 OK ( 5.07 sec) BNH2-sheet.inp -13.641848381243717 OK ( 5.65 sec) FH-chain.strong.inp -98.638850796080732 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-almo-strong (28 of 260) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-kp-2 (34 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 0.71 sec) He2H-cdft-state-1a.inp 1.594524947121 OK ( 1.41 sec) He2H-cdft-state-1b.inp 0.515235783267 OK ( 2.50 sec) He2H-cdft-state-2a.inp 1.994632273696 OK ( 2.48 sec) He2H-cdft-state-2b.inp 1.852668458855 OK ( 1.22 sec) He2H-mixed-cdft-1.inp -6.84813719561517 OK ( 1.02 sec) He2H-mixed-cdft-2.inp -7.90368523810661 OK ( 1.10 sec) He2H-mixed-cdft-3.inp -5.78009324693477 OK ( 0.85 sec) He2H-mixed-cdft-4.inp -6.73674733832303 OK ( 4.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-5 (30 of 260) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-pao-2 (35 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846815 OK ( 1.89 sec) He2-cdft-diag-1.inp -4.526329437291806 OK ( 2.48 sec) He2-cdft-diag-2.inp -4.526329530761159 OK ( 2.20 sec) He2-mixed-cdft-diag-1.inp 444.493157682006 OK ( 1.70 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 1.74 sec) He2-mixed-cdft-diag-3.inp 444.493471275983 OK ( 1.79 sec) He2-mixed-cdft-diag-5.inp 444.493471275983 OK ( 1.85 sec) He2-mixed-cdft-diag-6.inp 34.273313989931 OK ( 1.66 sec) He2-mixed-cdft-diag-7.inp 535.869873289149 OK ( 1.66 sec) He2-cdft-alphabeta-diag-1.inp -3.044689113191713 OK ( 1.75 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418341987 OK ( 2.18 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790012717 OK ( 1.78 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520162 OK ( 10.59 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492481 OK ( 9.37 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075420285 OK ( 11.19 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550178035 OK ( 10.56 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401432 OK ( 5.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-diag (22 of 260) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-tddfpt-2 (36 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071193 OK ( 28.81 sec) ice.inp -46.31849039679943 OK ( 8.36 sec) ice2.inp -46.30633640977950 OK ( 18.96 sec) Ru_geo.inp -7.01246011345484 OK ( 13.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/xTB/regtest-5 (27 of 260) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-tddfpt-3 (37 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360947245 OK ( 21.81 sec) H2O_H2_pbe_mp2.inp -18.317851232514339 OK ( 20.81 sec) H2O_H2_pbe_rpa_restart.inp -18.361086664745709 OK ( 7.34 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805910109 OK ( 40.89 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711922 OK ( 7.37 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558195 OK ( 6.83 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 12.13 sec) H2O_H2_pbe_grid.inp -18.324624974105653 OK ( 16.33 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387299 OK ( 5.65 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378216 OK ( 5.60 sec) H_H_given_embed.inp -0.490806789474799 OK ( 2.35 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164496 OK ( 27.81 sec) H2O_H2_pbe_FAB.inp -18.382658542702330 OK ( 26.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-embed (17 of 260) done in 210.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-p-efield (38 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106034854 OK ( 9.53 sec) H2O_grad_gpw.inp -16.990049554248198 OK ( 8.37 sec) H2_H2_no_freeHFX.inp -2.307711033963852 OK ( 5.00 sec) O2_dyn.inp -31.519145469519405 OK ( 6.13 sec) O2_dyn_mme.inp 0.50585916 OK ( 11.75 sec) CH_dyn_screen.inp -5.700371305138314 OK ( 9.33 sec) MOM_MP2_geoopt.inp -13.969020173088470 OK ( 7.97 sec) H2O_MD_mme.inp -17.056807611794611 OK ( 13.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mp2-grad (33 of 260) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mp2-stress (39 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 8.52 sec) ch2o_t2.inp 0.241502E+00 OK ( 11.27 sec) ch2o_t3.inp 0.183087E+00 OK ( 5.74 sec) ch2o_t4.inp 0.241502E+00 OK ( 4.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-tddfpt-3 (37 of 260) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ri-rpa (40 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 12.77 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 11.98 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 20.32 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 13.95 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 16.91 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 14.31 sec) no_pbe_uks_d_tddfpt.inp 0.27363 OK ( 9.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-tddfpt-2 (36 of 260) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-kg (41 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50936414E+00 OK ( 7.79 sec) H2O_stress_numdiag_mme.inp 7.69739708E-02 OK ( 9.88 sec) H2_stress_num.inp -3.92969741E+00 OK ( 14.06 sec) H2_stress_num_mme.inp -1.10026734E+00 OK ( 9.57 sec) CH3_stress_an.inp 1.66383001E+01 OK ( 9.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mp2-stress (39 of 260) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ec (42 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 35.75 sec) Ar_2.inp -1055.79170847233786 OK ( 2.41 sec) Ar_3.inp -1055.30526447111015 OK ( 2.28 sec) Al_1_4.inp -8.27931596226319 OK ( 16.31 sec) H_sym.inp - OK ( 0.98 sec) cc1.inp -45.64761389790394 OK ( 12.86 sec) cc2.inp -46.03625569798444 OK ( 13.53 sec) C_bs.inp -11.26359819449279 OK ( 1.32 sec) C_band1.inp -45.08915810859658 OK ( 4.98 sec) C_band2.inp -45.08915810859660 OK ( 4.90 sec) C_band3.inp -45.08903830930073 OK ( 5.37 sec) ccn1.inp 12.8455 OK ( 3.74 sec) ccn2.inp 12.8456 OK ( 6.83 sec) ccn3.inp 3.7586 OK ( 2.23 sec) ccn4.inp 3.7586 OK ( 3.70 sec) cc2_lri.inp -55.63725190854825 OK ( 9.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-kp-2 (34 of 260) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-4 (43 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376183 OK ( 5.53 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243820 OK ( 4.56 sec) RI_RPA_CH3.inp -7.415612316023353 OK ( 6.65 sec) RI_RPA_H2O_SYRK.inp -17.145691221376183 OK ( 5.99 sec) RI_RPA_minimax_H_atom.inp -0.510122901484682 OK ( 2.35 sec) RI_RPA_H2O_minimax.inp -17.145691263471381 OK ( 5.61 sec) RI_RPA_H2O_PBE0.inp -17.122863632433710 OK ( 7.21 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055724 OK ( 8.99 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745430 OK ( 3.52 sec) RI_RPA_H2O_svd.inp -17.145632690184989 OK ( 6.03 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315843877 OK ( 4.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ri-rpa (40 of 260) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-8 (44 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-kg H2_MD.inp -3.154884993984567 OK ( 8.10 sec) H2_MD-2.inp -3.154887384838531 OK ( 6.75 sec) H2_MD-3.inp -2.128219667685902 OK ( 4.64 sec) H2-libxc.inp -3.045352311648391 OK ( 0.52 sec) H2-libxc-ot.inp -3.045352311439547 OK ( 1.80 sec) H2-libxc-diag.inp -3.045352311652288 OK ( 0.85 sec) geo-phase-1.inp -2.229629129940311 OK ( 10.78 sec) geo-phase-2.inp - OK ( 0.11 sec) H2_KG-1.inp -3.085715086489011 OK ( 0.59 sec) H2_KG-2.inp -3.226998192983936 OK ( 2.47 sec) H2_H2O-xcLC.inp -18.143825547885850 OK ( 0.91 sec) H2_H2O-xcLLP.inp -18.143534964747047 OK ( 0.91 sec) H2_H2O-xcPW86.inp -18.143043340247033 OK ( 0.90 sec) H2_H2O-xcPW91.inp -18.142668216945410 OK ( 0.84 sec) H2_H2O-xcT92.inp -18.143724634599984 OK ( 0.86 sec) H2_H2O_ks.inp -18.130229622911159 OK ( 1.66 sec) H2_H2O_lsks.inp -18.130225854904943 OK ( 1.48 sec) H2-none.inp -3.359679779029304 OK ( 1.41 sec) H2_H2O-vdW.inp -18.149003390914363 OK ( 1.03 sec) H2_H2O-lri.inp 0.00011458 OK ( 4.02 sec) H2_H2O-kglri.inp -18.315742983579220 OK ( 4.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-kg (41 of 260) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-2-3 (45 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861003 OK ( 2.02 sec) H2O-field-gopt-lsd.inp -16.84348812829976 OK ( 3.28 sec) H2O-field.inp -15.90320150373296 OK ( 0.56 sec) H2O-field-lsd.inp -15.92914916395196 OK ( 0.91 sec) HF-field.inp -24.70767796237114 OK ( 4.08 sec) HF-field-gopt.inp -24.70292863028873 OK ( 10.98 sec) HF-field-debug.inp - OK ( 19.04 sec) HF-dfilter-debug.inp - OK ( 11.36 sec) HF-dfield-gopt.inp -24.70417205608723 OK ( 8.66 sec) HF-dfield.inp -24.70404339826403 OK ( 4.01 sec) HF-dfield-debug.inp - OK ( 19.74 sec) HF-loc-field.inp -24.70412191165731 OK ( 4.00 sec) HF-loc-field-gopt.inp -24.72100063320886 OK ( 11.82 sec) HF-loc-field-debug.inp - OK ( 9.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-p-efield (38 of 260) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sccs-3 (46 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326309 OK ( 1.01 sec) H2O_pao_exp.inp -17.202700832965455 OK ( 9.04 sec) H2O_pao_fock.inp -17.202700809205805 OK ( 24.13 sec) H2O_pao_rotinv.inp -17.202692126964322 OK ( 54.34 sec) H2O_pao_eq_prim.inp -17.202700829851942 OK ( 0.66 sec) H2O_pao_gth.inp -17.202684748187050 OK ( 21.12 sec) H2O_pao_exp_cluster.inp -17.202700830164311 OK ( 0.81 sec) H2O_pao_exp_cluster_sp.inp -17.202702233192667 OK ( 0.60 sec) H2O_pao_exp_sp.inp -17.202701032584567 OK ( 0.64 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 20.12 sec) H2O_pao_exp_hybrid.inp -17.202700830084254 OK ( 4.29 sec) H2O_pao_fock_hybrid.inp -17.202700806798660 OK ( 7.14 sec) H2O_pao_rotinv_hybrid.inp -17.202694072005222 OK ( 17.76 sec) H2O_pao_gth_hybrid.inp -17.202681595944732 OK ( 2.21 sec) H2O_ref2.inp -17.202822380853700 OK ( 1.03 sec) H2O_pao_rotinv_restart.inp -17.202811347249551 OK ( 1.12 sec) H2O_pao_check_grad.inp - OK ( 12.16 sec) H2O_pao_mixing.inp -17.204697953022368 OK ( 10.44 sec) H2O_pao_minimal.inp -17.140031230468164 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-pao-2 (35 of 260) done in 201.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-5 (47 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895255 OK ( 7.67 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890010 OK ( 9.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sccs-3 (46 of 260) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hfx (48 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 32.77 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 42.91 sec) w512_pint_nose.inp 9.5780711530209928 OK ( 1.66 sec) w512_pint_gle.inp -3.5646497002022515 OK ( 3.33 sec) w512_pint_pile.inp 3.1079980573533650 OK ( 3.72 sec) w512_pint_piglet.inp 218.99114652708732 OK ( 24.69 sec) w512_pint_qtb_fp0.inp 3.1097152626525069 OK ( 4.25 sec) w512_pint_qtb_fp1.inp 3.1102704018030307 OK ( 4.67 sec) w512_pint_qtb_fp1-1.restart 8.5170440538048240 OK ( 5.23 sec) centroid_velocity_init.inp 0.32999751991202320 OK ( 0.36 sec) he32_density.inp -2.1415575929544179E-005 OK ( 2.93 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 25.36 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 8.73 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 23.98 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 23.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Pimd/regtest-2 (32 of 260) done in 231.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hfx-2 (49 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381007387622 OK ( 1.04 sec) H2_H2O_ec.inp -18.464108628166411 OK ( 2.22 sec) H2_H2O_ecprim.inp -18.407102543305740 OK ( 1.96 sec) 2H2O_ecmao.inp -34.083890171064503 OK ( 7.71 sec) 2H2O_ecmao2.inp -34.502458683291067 OK ( 74.22 sec) H2O_ec.inp -17.262953794246037 OK ( 1.58 sec) HF_ec_dipole.inp -24.891706036835423 OK ( 3.87 sec) HF_ec_field.inp -24.890870603139522 OK ( 3.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ec (42 of 260) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-7-1 (50 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.44 sec) si8_broy_stm.inp -30.92831595105479 OK ( 1.90 sec) si8_broy_wc.inp 1902.3467110511 OK ( 1.40 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 2.44 sec) si8_broy_wc_crazy_ene.inp 154.1072048902 OK ( 2.18 sec) si8_broy_dav_t300.inp -30.97124289402816 OK ( 1.75 sec) si8_broy_dav_t300_r.inp -31.06536104799923 OK ( 2.40 sec) si8_broy_dav_t5000_r.inp -31.15851464175820 OK ( 1.75 sec) si8_broy_dav_t300_lsd.inp -30.97300207092911 OK ( 3.13 sec) si8_broy_std_md.inp -31.06548770704127 OK ( 3.62 sec) si8_broy_dav_md.inp -31.07283550679314 OK ( 4.03 sec) si8_broy_davsparse_md.inp -31.06607603272744 OK ( 3.94 sec) si8_broy_ch.inp -30.95911274380949 OK ( 2.91 sec) mao_1.inp -34.30168601782044 OK ( 8.80 sec) mao_2.inp -34.30168601782063 OK ( 8.29 sec) mao_3.inp -34.30168601782039 OK ( 7.88 sec) mao_4.inp -16.76483187199732 OK ( 8.86 sec) mao_5.inp -17.15424637319673 OK ( 2.60 sec) local_energy.inp -34.30165995964980 OK ( 3.05 sec) local_stress.inp -31.06560242710606 OK ( 5.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-8 (44 of 260) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mom-2 (51 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380187 OK ( 1.26 sec) H2O-sl.inp -16.68704759380180 OK ( 1.90 sec) H2O-lsd-c.inp -16.68704759380187 OK ( 1.44 sec) H2O-lsd-sl.inp -16.68704759380180 OK ( 1.93 sec) H2O-lsd-c_ic.inp -16.68704759380187 OK ( 1.41 sec) H2O-lsd-sl_ic.inp -16.68704759380181 OK ( 2.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hfx-2 (49 of 260) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gw (52 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.12 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.19 sec) h2o_pint_qs_nve.inp -17.137404051108660 OK ( 4.35 sec) h2o_pint_qs_nose.inp -17.129537082523928 OK ( 4.48 sec) h2o_pint_qs_nose_restart.inp -17.129536882957893 OK ( 4.55 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.11 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.10 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.11 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.11 sec) he32_only.inp -2.1415575929544179E-005 OK ( 44.82 sec) he32_only_restart.inp -1.4377236656991926E-005 OK ( 43.82 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 41.77 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 38.59 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 40.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Pimd/regtest-1 (31 of 260) done in 262.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-rel (53 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646946 OK ( 1.53 sec) si8_kerker.inp -31.15224294850919 OK ( 1.64 sec) si8_pulay.inp -31.16058546016029 OK ( 1.50 sec) si8_broy.inp -31.14863007616836 OK ( 1.57 sec) si8_pulay_md.inp -31.16148751725105 OK ( 5.99 sec) si8_pulay_skip.inp -31.16145405088854 OK ( 2.82 sec) si8_pulay_reduce.inp -31.16058546016064 OK ( 1.48 sec) si8_pulay_restore.inp -31.16058546016031 OK ( 1.61 sec) si8_pulay_inverse.inp -31.16058546016048 OK ( 1.47 sec) si8_pulay_inv_dbcsr.inp -31.16058546015637 OK ( 1.51 sec) si8_pulay_off.inp -33.01431207828866 OK ( 1.61 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982244 OK ( 1.66 sec) si8_pulay_mocubes.inp -31.16058546016040 OK ( 1.60 sec) si7c_kerker_test4.inp -32.89092890918082 OK ( 2.05 sec) si7c_kerker_test4_nopmix.inp -32.96309487108208 OK ( 1.93 sec) si7c_pulay_gapw.inp -32.83710556023753 OK ( 2.23 sec) si7c_broy_gapw.inp -32.76991775855283 OK ( 2.98 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205776 OK ( 3.34 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736451 OK ( 0.81 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871442 OK ( 3.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-5 (47 of 260) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-admm-qps (54 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 0.84 sec) H2O-6.inp -17.14603641576940 OK ( 0.37 sec) H2-geo-1.inp -0.58531808517987 OK ( 0.53 sec) H2-geo-2.inp -1.12365243716354 OK ( 1.56 sec) H2-geo-3.inp -1.12364549811056 OK ( 1.48 sec) H2-geo-4.inp -1.09108573590453 OK ( 4.19 sec) H2-geo-5.inp -1.15154865141102 OK ( 10.39 sec) Cu.inp -64.51883502592335 OK ( 0.69 sec) H2O-debug-1.inp -8.12084591824420 OK ( 1.60 sec) H2O-debug-2.inp -16.00183627256371 OK ( 0.89 sec) H2O-debug-3.inp -15.74262975087414 OK ( 0.62 sec) H2O-debug-4.inp -15.74262975087414 OK ( 0.71 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 3.82 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 8.55 sec) H2O-debug-7.inp -34.01122049553675 OK ( 7.19 sec) C2H4-meta.inp -14.34735860769278 OK ( 0.83 sec) test-pdb.inp -115.77996962493076 OK ( 2.15 sec) H2O+SC.inp - OK ( 1.40 sec) spin_restraint.inp -4.63868802467487 OK ( 2.41 sec) H2O-meta_g.inp -17.16168353864565 OK ( 3.15 sec) H2O-meta_hydro.inp -77.65379785725349 OK ( 2.69 sec) H2O-7.inp -17.14737299477587 OK ( 1.22 sec) H2O_wavelet_free.inp -16.59417144697735 OK ( 0.85 sec) H2O_wavelet_free2.inp -16.58217277102578 OK ( 0.97 sec) H2O_wavelet_XZ.inp -16.58705134777257 OK ( 0.76 sec) NO2-EFG-1.inp 0.2895206349787571E+00 OK ( 0.64 sec) H2O-8.inp -16.99998002341024 OK ( 0.82 sec) H2O-9.inp -17.16151288983609 OK ( 3.69 sec) H.inp -0.40345508311902 OK ( 0.62 sec) basis_none_1.inp -17.10569678703737 OK ( 10.42 sec) basis_none_2.inp -17.11076726662861 OK ( 8.04 sec) cell-1.inp -21.0495583581 OK ( 0.75 sec) cell-2.inp -21.0496558677 OK ( 0.69 sec) He3_multi_ddapc.inp -7.33496694466066 OK ( 1.29 sec) N.inp -9.66927782045850 OK ( 0.56 sec) N_notfixedMM.inp -9.66080047890002 OK ( 0.47 sec) h2o-otdiag.inp -17.09951347001913 OK ( 3.02 sec) h2o-diag.inp -16.10105776220370 OK ( 0.33 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 0.69 sec) h2o-otdiag-lsd.inp -12.43939517292057 OK ( 3.00 sec) H2O-extpot.inp -17.140002715561540 OK ( 3.50 sec) H-extpot.inp 0.367583149161544 OK ( 1.20 sec) H2O-analytic_vee.inp -17.165089831978850 OK ( 4.84 sec) H2O-read_cube.inp -17.165069594465521 OK ( 2.31 sec) 2H2O_meta_welltemp.inp -34.16302155141466 OK ( 2.13 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 1.24 sec) H2O-gapw.inp -17.13880431623736 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-4 (43 of 260) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sccs-1 (55 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 3.50 sec) hcn_ts_r.inp 0.0841824039 OK ( 3.47 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.32 sec) hcn_ts_fix_e.inp -0.0641025118 OK ( 7.76 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 7.48 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 7.05 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 7.51 sec) hcn_md.inp -16.50121471893106 OK ( 5.21 sec) hcn_meta_coord.inp -16.65113632018291 OK ( 5.86 sec) hcn_meta_chaincoord.inp -16.64019903523834 OK ( 5.89 sec) hcn_meta_chaincoord_kind.inp -16.64019903523808 OK ( 5.59 sec) H2O_meta_pop.inp -17.15519761698593 OK ( 5.07 sec) H2O_meta_langevin.inp -17.16840562529786 OK ( 6.89 sec) Au13ico_mtd.inp -433.32355790138922 OK ( 7.01 sec) Au12_rmsd_AB_mtd.inp -397.79481882168290 OK ( 5.05 sec) Au12_rmsd_A_mtd.inp -397.77606915973871 OK ( 5.21 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 3.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-2-3 (45 of 260) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-kp-1 (56 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258754 OK ( 9.24 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454363 OK ( 11.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sccs-1 (55 of 260) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-kp-3 (57 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-kp-3 cc1.inp -45.38964266770497 OK ( 15.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-kp-3 (57 of 260) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-slab (58 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092142638413161 OK ( 6.77 sec) evGW_H2O_PBE.inp -17.052375554371995 OK ( 6.78 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203857646153 OK ( 9.80 sec) evGW_OH_PBE.inp -16.414924714792360 OK ( 7.67 sec) evGW_H2O_PBE_RI_HFX.inp -13.112415607673526 OK ( 6.63 sec) G0W0_H2O_PBE_periodic.inp -17.143194694014284 OK ( 11.59 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 6.09 sec) evGW_OH_PBE_svd.inp -16.414906390678283 OK ( 8.04 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.112371113819641 OK ( 6.20 sec) scGW0_H2O_PBE.inp -17.118381127539784 OK ( 6.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gw (52 of 260) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/ATOM/regtest-pseudo (59 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 12.63 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504247 OK ( 13.53 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 19.09 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 24.73 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152199 OK ( 17.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mom-2 (51 of 260) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/DFTB/regtest-scc (60 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089176 OK ( 1.68 sec) H2O-hfx-2.inp -75.88215405089177 OK ( 1.81 sec) H2O-hfx-3.inp -75.90339016479498 OK ( 1.86 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.57 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 5.64 sec) H2O_pw.inp -3.7204188635 OK ( 2.90 sec) 4H2O-disk.inp -301.75610704458921 OK ( 3.51 sec) 4H2O-mix-disk-ram.inp -301.75610704458910 OK ( 3.38 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704458745 OK ( 7.04 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 13.90 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 9.09 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 10.86 sec) H2O-hfx-atprop.inp -16.95511512921175 OK ( 2.41 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 11.47 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 5.93 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496522 OK ( 6.25 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.57 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 12.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hfx (48 of 260) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/DFTB/regtest-scc-2 (61 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.20 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.20 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.32 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 1.87 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.04 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 1.47 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 1.40 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 1.45 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.13 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.30 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.33 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.61 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.16 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.60 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.63 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.60 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.55 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.44 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 1.54 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 1.45 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 1.72 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 1.67 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 2.39 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.42 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.48 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.57 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.55 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.47 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.61 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 1.56 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 1.59 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 1.71 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 1.64 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 1.73 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 1.67 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 3.38 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 3.04 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 3.84 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 3.31 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 2.38 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 5.47 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 2.19 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 2.40 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.85 sec) UO2-4x4x4-core-shell-debug.inp 0.0000021726 OK ( 1.21 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 0.72 sec) UO2-4x4x4-autofit.inp -948.240950199945928 OK ( 0.91 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.13 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.24 sec) UO2-2x2x2-coord-0.inp -77.461096471996328 OK ( 0.16 sec) UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.19 sec) UO2-2x2x2-coord-2.inp -77.461096471996413 OK ( 0.20 sec) UO2-2x2x2-coord-3.inp -77.461096471996271 OK ( 0.21 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422832 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-7-1 (50 of 260) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-3 (62 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-rel h2o-1.inp -75.93975427735811 OK ( 4.08 sec) h2o-2.inp -75.93978939363618 OK ( 4.35 sec) h2o-3.inp -75.94409355507989 OK ( 14.19 sec) h2o-4.inp -75.95928403989846 OK ( 16.16 sec) h2o-5.inp -75.51398967091450 OK ( 15.21 sec) Hg_rel.inp -19596.66535584687153 OK ( 34.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-rel (53 of 260) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ot (63 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 9.19 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 8.99 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 8.98 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 8.24 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 7.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-slab (58 of 260) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-1 (64 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083860362 OK ( 6.78 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083450442 OK ( 19.80 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.68 sec) H2O-ADMMS.inp -16.85334183947310 OK ( 3.73 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905328 OK ( 25.23 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257265 OK ( 31.39 sec) O2-triplett-ADMMS.inp -31.21968910773102 OK ( 5.79 sec) H2O-ADMMS-OPTX.inp -16.85655784132824 OK ( 2.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-admm-qps (54 of 260) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ps-implicit-2-1 (65 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-kp-1 c_1.inp -45.10384660417800 OK ( 4.68 sec) c_2.inp -45.68042106170807 OK ( 11.57 sec) c_3.inp -45.66762356228018 OK ( 6.19 sec) c_4.inp -45.66762356228022 OK ( 6.28 sec) c_5.inp -46.02680478900361 OK ( 3.34 sec) c_6.inp -45.65758013574603 OK ( 3.89 sec) c_gapw.inp -302.06260708400998 OK ( 6.64 sec) c_gapwxc.inp -45.66746891705021 OK ( 6.69 sec) cn_1.inp -49.27303752712946 OK ( 7.91 sec) c_dos.inp -45.65699752126761 OK ( 19.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-kp-1 (56 of 260) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-rtp-3 (66 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.79 sec) base2.inp -4.08611630192435 OK ( 5.43 sec) base3.inp -4.08519715577319 OK ( 12.11 sec) str1.inp -4.08612900850098 OK ( 5.12 sec) str2.inp -32.67544573650539 OK ( 29.53 sec) str3.inp -4.08521550626912 OK ( 31.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/DFTB/regtest-scc-2 (61 of 260) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dft-vdw-corr-3 (67 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673129 OK ( 25.19 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 15.86 sec) Hplus_dbl_cstr_md.inp -0.240556884150052 OK ( 8.63 sec) H2O_dbl_cstr_otcg.inp -17.21985837788911 OK ( 10.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ps-implicit-2-1 (65 of 260) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-opt (68 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.46 sec) H+.TI.inp 0.01842623370778 OK ( 0.47 sec) He2H-.inp -0.64219584509871 OK ( 0.38 sec) H+-bloechl.inp 0.01842328533408 OK ( 0.29 sec) He2H-bloechl-md.inp -0.53855807719297 OK ( 0.60 sec) He2H-bloechl.inp -0.33998448719932 OK ( 0.36 sec) H2O-bloechl.inp -17.15579833538234 OK ( 2.06 sec) H2O-bloechl-Spl.inp -17.15578542659973 OK ( 2.02 sec) H2O-bloechl-restraint.inp -17.14839328274241 OK ( 2.44 sec) CN.inp 0.751382 OK ( 0.39 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 1.33 sec) 2H2O_bsse.inp -0.000221 OK ( 1.20 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.97 sec) 3H2O_bsse.inp -1.271091 OK ( 3.57 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 3.42 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.92 sec) H2O-langevin-1.inp -17.14549194477158 OK ( 0.88 sec) H2O-langevin-2.inp -17.14566019283182 OK ( 0.59 sec) H2O-ref-1.inp -17.14023455321826 OK ( 0.89 sec) H2O-ref-2.inp -17.14023455852141 OK ( 0.68 sec) H2O-ata.inp -17.14619635562589 OK ( 0.84 sec) CN-lowdin.inp 1.000000 OK ( 0.49 sec) H-ROKS.inp -0.47437344090953 OK ( 0.70 sec) N-ROKS.inp -9.72861898224366 OK ( 0.78 sec) O2-ROKS.inp -31.86289250210089 OK ( 2.54 sec) H+solv1.inp -0.10460403923646 OK ( 1.69 sec) H2O-solv.inp -14.76967241572268 OK ( 1.83 sec) H2O-solv2.inp -14.76967241572268 OK ( 1.95 sec) H2O-xc_none.inp -13.34544335665427 OK ( 1.63 sec) dynamics.inp -15.53408184187783 OK ( 0.45 sec) CH3OH.inp - OK ( 0.57 sec) rsgrid-dist-2.inp -17.15330028497963 OK ( 1.21 sec) rsgrid-dist-3.inp -16.47649111001163 OK ( 2.13 sec) dynamics-2.inp -17.19699427513456 OK ( 1.70 sec) ghost_overlap.inp -17.10554013166109 OK ( 1.39 sec) ghost_overlap_vdw.inp -17.10561530236841 OK ( 1.35 sec) NO2-mulliken.inp 1.000000 OK ( 1.78 sec) NO2-lowdin.inp 1.000000 OK ( 1.77 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046757 OK ( 0.74 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235403 OK ( 4.34 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571111 OK ( 17.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-3 (62 of 260) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hfx-block (69 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.32 sec) C2H4.inp -13.40449179372097 OK ( 1.58 sec) He2_ddapc_constraint.inp -5.12409717641073 OK ( 2.16 sec) He2_ddapc_constraint-2.inp -45.93929325687524 OK ( 2.11 sec) He2_ddapc_constraint-3.inp -6.83736408107548 OK ( 2.68 sec) He2_none.inp -5.14307655580281 OK ( 1.12 sec) He2_none_full_all.inp -5.14633419449014 OK ( 2.76 sec) He2_none_full_single.inp -5.14635296460521 OK ( 2.23 sec) He2_none_full_inverse.inp -5.14635321497105 OK ( 2.22 sec) He2_lumos.inp - OK ( 7.54 sec) H2O-geo-ot-evals.inp -16.79779859561383 OK ( 0.89 sec) H2O-geo-ot-mols.inp -33.56384349081976 OK ( 1.58 sec) H2O-geo-ot-pdos.inp -17.11010057083328 OK ( 3.74 sec) H2O-geo-pdos.inp -17.11090886162137 OK ( 2.45 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 4.57 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083330 OK ( 6.43 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 5.24 sec) H2O-geo-ot-lumo-all.inp -17.08951226957502 OK ( 3.43 sec) sic_ddapc_rt.inp -13.49756230181331 OK ( 1.07 sec) He2_ddapc_constraint-4.inp -5.11306984458287 OK ( 2.48 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 7.39 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115980 OK ( 4.93 sec) sic_energy.inp -16.68885651350377 OK ( 0.47 sec) C2H4-elf.inp -13.40989428665442 OK ( 0.93 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.22 sec) He_a_xz.inp -2.79892418663782 OK ( 0.25 sec) He_a_yz.inp -2.79892418663782 OK ( 0.20 sec) He_a_xy.inp -2.79892418663782 OK ( 0.20 sec) He_a_x.inp -2.79892988624903 OK ( 0.23 sec) He_a_y.inp -2.79892988624903 OK ( 0.23 sec) He_a_z.inp -2.79892988624903 OK ( 0.19 sec) H2O-geo-dos-1.inp -17.11090886164506 OK ( 2.46 sec) H2O-geo-dos-2.inp -17.11090886164507 OK ( 2.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ot (63 of 260) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ls-rtp (70 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945006 OK ( 0.50 sec) NO2_lsd.inp -41.80953286582598 OK ( 1.43 sec) Ar-2.inp -21.04944232945007 OK ( 0.59 sec) Ar-3.inp -21.04610871679238 OK ( 0.39 sec) H2O_tddfpt.inp - OK ( 3.65 sec) H2O-tddfpt-saop.inp -17.25120086999037 OK ( 7.26 sec) Ar-4.inp -21.02354170107186 OK ( 1.11 sec) Ar-5.inp -20.99356122928000 OK ( 0.44 sec) pyridine.inp -57.88808977114641 OK ( 1.36 sec) Ar-12.inp -20.98454527375587 OK ( 0.17 sec) Ar-6.inp -63.10192148105190 OK ( 0.35 sec) Ar-7.inp -63.10192148105187 OK ( 0.34 sec) Ar-8.inp -63.10192148105186 OK ( 0.40 sec) Ar-9.inp -63.29915444324065 OK ( 0.50 sec) Ar-10.inp -63.29916456439322 OK ( 0.52 sec) Ar-11.inp -63.29916456439324 OK ( 0.51 sec) Ar-13.inp -21.19887771998748 OK ( 1.28 sec) K2.inp -0.37652979291129 OK ( 0.76 sec) H2.inp -1.06345574964568 OK ( 0.24 sec) H2O-geoopt.inp -17.15265558923486 OK ( 1.39 sec) H2O-fixed.inp -17.15247383311388 OK ( 1.26 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.45 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.46 sec) H2-inpp.inp - OK ( 0.34 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.36 sec) core_pp_1.inp -17.06757316657722 OK ( 0.30 sec) core_pp_2.inp -16.52445511125475 OK ( 0.43 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.09 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.37 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.30 sec) H2O-none.inp -17.64549062021284 OK ( 0.26 sec) H2O-noheader.inp -17.64549062021284 OK ( 0.20 sec) h4.t1.inp -2.09271001057167 OK ( 0.25 sec) h4.t2.inp -1.16908577342979 OK ( 0.34 sec) h4.t3.inp -2.02728809228231 OK ( 0.31 sec) h4.t4.inp 2.20545334176722 OK ( 0.37 sec) h4.t5.inp -2.09271001057167 OK ( 0.27 sec) h2.t1.inp -1.13667556231480 OK ( 3.21 sec) h2.t2.inp -1.13667556231480 OK ( 3.34 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 12.03 sec) Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 0.47 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.48 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.47 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.51 sec) Ne_debug.inp -34.33457110273914 OK ( 2.39 sec) ghost_md.inp 0.00000000000000 OK ( 1.62 sec) hf.inp -19.51410572377684 OK ( 0.31 sec) He_PBE.inp -1.14398524502663 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-1 (64 of 260) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/SE/regtest-force-mixing (71 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.32 sec) ch2o-2.inp -5.75087368892707 OK ( 0.10 sec) ch2o-3.inp -5.75463060809440 OK ( 0.42 sec) H+.inp 0.23499952945092 OK ( 0.51 sec) ch2o-4.inp -5.75087369849490 OK ( 0.39 sec) ch2o-5.inp -5.75463063389102 OK ( 1.39 sec) ch2o.inp -5.75087391751537 OK ( 0.11 sec) ch2o-r.inp -5.75087391754637 OK ( 0.09 sec) ch2o-p.inp -5.75087391754637 OK ( 0.11 sec) co.inp -5.04980895105760 OK ( 0.07 sec) h2o-1.inp -130.55701160134811 OK ( 1.89 sec) h2o-2.inp -130.54671457543006 OK ( 1.78 sec) h2o-3.inp -130.53135445145836 OK ( 1.63 sec) h2o-4.inp -130.55701202522698 OK ( 2.01 sec) h2o.inp -130.41378131485655 OK ( 0.98 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.72 sec) ch2o-ot1.inp -5.75817760657272 OK ( 0.22 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.16 sec) ch2o-ot3.inp -5.74238713882780 OK ( 0.20 sec) ch2o-ot4.inp -5.71482283252282 OK ( 0.17 sec) ch2o-ot6.inp -5.72519022607779 OK ( 0.18 sec) h2o-5.inp -130.55701160134811 OK ( 2.29 sec) test-lsd.inp -5.75878702495210 OK ( 0.81 sec) fa_atprop.inp -5.75463073188988 OK ( 0.27 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.10 sec) h2o_atprop.inp -130.55609411129302 OK ( 5.82 sec) h2o_md.inp -130.43511524968503 OK ( 3.54 sec) h2o_emd.inp -4.06522754234820 OK ( 2.93 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.28 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.97 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 2.15 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 2.50 sec) h2o_disp1.inp -130.41378131485655 OK ( 1.37 sec) h2o_disp2.inp -130.75835613183929 OK ( 1.24 sec) h2o_disp3.inp -130.76542984866688 OK ( 4.72 sec) h2o-6.inp -131.25337252595824 OK ( 4.54 sec) h2o-7.inp -131.26536755467671 OK ( 6.26 sec) h2o-atprop1.inp -130.77763634728424 OK ( 6.89 sec) h2o-atprop2.inp -131.68099550861834 OK ( 6.40 sec) h2o-atprop3.inp -131.33465894123023 OK ( 4.17 sec) c_kp1.inp -13.76936383448731 OK ( 8.09 sec) c_kp2.inp -13.76786043591555 OK ( 6.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/DFTB/regtest-scc (60 of 260) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-xc (72 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718460 OK ( 4.64 sec) wfn_mix_1.inp -16.04727679179392 OK ( 2.09 sec) wfn_mix_2.inp -17.19408422718463 OK ( 7.97 sec) wfn_mix_loc-0.inp -17.18852591875700 OK ( 6.55 sec) wfn_mix_loc-1.inp -16.86459883779072 OK ( 2.16 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 7.12 sec) wfn_mix_loc_mark-1.inp -16.75084004876547 OK ( 1.59 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.07 sec) H2O-delta-01.inp -16.81088193411193 OK ( 7.25 sec) H2O-delta-02.inp -17.17819891050783 OK ( 3.69 sec) H2O-delta-03.inp -16.81088185881393 OK ( 6.76 sec) H2O-delta-04.inp -17.17819854564468 OK ( 3.50 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 4.79 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 2.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-rtp-3 (66 of 260) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hfx-wfn-fitting (73 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863481 OK ( 3.78 sec) argon06.inp -85.15930663357965 OK ( 2.02 sec) argon07.inp -84.99398235205159 OK ( 3.54 sec) argon08.inp -85.02799062154806 OK ( 3.69 sec) argon09.inp -85.03363749232177 OK ( 2.33 sec) argon10.inp -85.03362446785528 OK ( 2.45 sec) argon11.inp -84.67837136853490 OK ( 3.89 sec) argon12.inp -84.67843111943681 OK ( 4.94 sec) argon13.inp -84.82011187221994 OK ( 3.32 sec) argon14.inp -84.69943317947252 OK ( 2.15 sec) argon-beef.inp -42.46387625350552 OK ( 6.52 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.34 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.30 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 4.36 sec) dftd3bj_t4.inp -84.2983390350 OK ( 2.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dft-vdw-corr-3 (67 of 260) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-tddfpt (74 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227799 OK ( 14.66 sec) C-HF-q4-semi.inp 7.4532330250 OK ( 11.39 sec) C-rsPBE-q4-semi.inp 7.3738759829 OK ( 12.82 sec) C-rsPBE-q4-num.inp 7.3738759445 OK ( 3.76 sec) C-rsPBE-q4-num-herm.inp 7.3738759154 OK ( 2.98 sec) H-B3LYP-q1.inp 2.5428629293 OK ( 13.88 sec) O-B97-q6.inp 30.4819187968 OK ( 16.28 sec) O-PBE0-q6.inp 2055.4452133600 OK ( 24.87 sec) O_KG.inp 0.9385716530E-01 OK ( 0.08 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.07 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.34 sec) C_nlcc_3.inp 21.5244072250 OK ( 5.92 sec) C_nlcc_4.inp 1463.9411501276 OK ( 32.24 sec) upf1.inp -5.352864657647 OK ( 0.82 sec) upf2.inp -5.363886120382 OK ( 0.75 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 ( 0.22 sec) C_basis2.inp -37.728835366125 OK ( 0.07 sec) C_basis3.inp -13.923782735900 OK ( 0.26 sec) C_grb.inp -5.360945665362 OK ( 0.54 sec) Li_NLCC.inp 0.5527955347 OK ( 1.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/ATOM/regtest-pseudo (59 of 260) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-tddfpt-stda (75 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072633 OK ( 7.51 sec) CH3-PBE0.inp -7.36936246289283 OK ( 5.97 sec) CH3-PBE0_TC.inp -7.35880126708423 OK ( 13.51 sec) CH4-HSE06.inp -8.07752172778392 OK ( 5.57 sec) CH4-PBE0.inp -8.07859057522385 OK ( 4.47 sec) CH4-PBE0_TC.inp -8.06493647353911 OK ( 8.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hfx-wfn-fitting (73 of 260) done in 50.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414315 OK ( 8.99 sec) H2-block-02.inp -5.92585104414315 OK ( 8.89 sec) H2-block-03.inp -5.92585104414315 OK ( 9.09 sec) H2-block-04.inp -5.92585104414315 OK ( 9.36 sec) H2-block-05.inp -6.05772455347402 OK ( 2.36 sec) H2-block-06.inp -5.79943194406138 OK ( 13.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hfx-block (69 of 260) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-libxc (76 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ps-implicit-2-2 (77 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/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 ( 0.03 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.03 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 -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.04 sec) 1H2_PBE.inp -1.15888443194966 OK ( 8.32 sec) 3H2_PBE.inp -0.79527067237464 OK ( 13.77 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 8.60 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 16.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-xc (72 of 260) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-1 (78 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543724 OK ( 0.38 sec) geo_opt_cg_2pnt.inp -35.282422123859689 OK ( 0.47 sec) geo_opt_cg_fit.inp -35.282422125840142 OK ( 0.70 sec) geo_opt_cg_gold.inp -35.282422125930736 OK ( 0.69 sec) geo_opt_lbfgs.inp -35.282422125160927 OK ( 0.26 sec) cell_opt_direct_bfgs.inp -35.644084205321676 OK ( 0.61 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340704 OK ( 0.78 sec) cell_opt_direct_cg_gold.inp -35.644084195146725 OK ( 1.97 sec) cell_opt_direct_lbfgs.inp -35.644084204216490 OK ( 0.34 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653614 OK ( 2.22 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151914853 OK ( 1.14 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938924 OK ( 2.70 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084203230314 OK ( 2.03 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084188409543 OK ( 0.91 sec) cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 0.48 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241972 OK ( 0.41 sec) cs_geo_opt_cg_fit.inp -34.165775838192225 OK ( 1.12 sec) cs_geo_opt_cg_gold.inp -34.165775835825670 OK ( 0.84 sec) cs_geo_opt_lbfgs.inp -34.165775670048319 OK ( 0.22 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233505 OK ( 0.80 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049041 OK ( 0.55 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578683 OK ( 1.64 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212171 OK ( 0.25 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 1.35 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395702609869 OK ( 0.76 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859431824 OK ( 1.61 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395863315587 OK ( 1.17 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395796943960 OK ( 0.76 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266469 OK ( 0.46 sec) cell_sym_cubic.inp -129.122479134788108 OK ( 1.76 sec) cell_sym_hexagonal.inp -129.052065332505521 OK ( 2.11 sec) cell_sym_monoclinic.inp -129.286370341053612 OK ( 2.09 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702914445 OK ( 1.85 sec) cell_sym_none.inp -129.286370296462422 OK ( 1.90 sec) cell_sym_orthorhombic.inp -129.286369453584598 OK ( 1.92 sec) cell_sym_rhombohedral.inp -129.034371050828355 OK ( 1.48 sec) cell_sym_tetragonal_ab.inp -129.236924324208388 OK ( 1.60 sec) cell_sym_tetragonal_ac.inp -129.221951284016370 OK ( 1.86 sec) cell_sym_tetragonal_bc.inp -129.123186086818492 OK ( 1.74 sec) cell_sym_tetragonal.inp -129.236924346947035 OK ( 1.82 sec) cell_sym_triclinic.inp -129.286370313110638 OK ( 2.26 sec) cell_opt_constraint_none.inp -1210.562919201674049 OK ( 1.34 sec) cell_opt_constraint_xy.inp -1210.460826328493113 OK ( 1.44 sec) cell_opt_constraint_z.inp -1210.524637046941962 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-opt (68 of 260) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-6-2 (79 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.78 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.60 sec) NO_tddfpt-s-1.inp 0.348523E+00 OK ( 3.17 sec) NO_tddfpt-t-1.inp 0.362442E+00 OK ( 3.00 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 0.84 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 0.88 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 2.99 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 0.69 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 0.88 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 2.04 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 3.56 sec) H2O_tddfpt_NTO.inp 0.551598E+00 OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-tddfpt (74 of 260) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-12 (80 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055435 OK ( 3.40 sec) H2O-ls-emd-ewindow.inp 0.05293807927656 OK ( 2.63 sec) H2O-ls-emd-ngs.inp -17.02550719537105 OK ( 1.12 sec) H2O-ls-rtp-bch.inp -17.08907706661390 OK ( 1.52 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 2.44 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 0.65 sec) H2O-ls-emd-scf-restart.inp -17.08906866055435 OK ( 1.05 sec) H2O-ls-emd-mcweeny.inp -17.08906866055451 OK ( 3.08 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336022 OK ( 1.24 sec) emd-KG.inp -18.11820168793887 OK ( 1.95 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 1.86 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.69 sec) H2O-ls-emd-mixing.inp -17.08894042535896 OK ( 5.98 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817138 OK ( 39.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ls-rtp (70 of 260) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-lvlshift (81 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 67.19 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 12.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/SE/regtest-force-mixing (71 of 260) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-plus_u (82 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 3.59 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 8.83 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 2.95 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.27 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.30 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 2.39 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 4.89 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 2.19 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 3.52 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 3.52 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.72 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 2.42 sec) water_xTB.inp 0.185374E+00 OK ( 5.85 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 6.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-tddfpt-stda (75 of 260) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ps-implicit-1-3 (83 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249490 OK ( 5.78 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 5.55 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272539 OK ( 5.68 sec) si8_noort_broy_wc_direct_ene.inp 555.1772188123 OK ( 6.50 sec) si8_lsd_broy_stm.inp -30.92831595105485 OK ( 3.03 sec) si8_lsd_broy_wc_ene.inp 1440.4657845674 OK ( 2.45 sec) si8_lsd_broy_wc.inp 2032.3804961526 OK ( 2.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-6-2 (79 of 260) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-admm-4 (84 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886948 OK ( 18.04 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 19.54 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192664 OK ( 12.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ps-implicit-2-2 (77 of 260) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/ATOM/regtest-1 (85 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581146 OK ( 3.17 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 3.84 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454131 OK ( 3.65 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 7.73 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581143 OK ( 2.67 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997487 OK ( 2.94 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454521 OK ( 6.90 sec) H2O-tpssx_libxc.inp -33.88300963207324 OK ( 1.33 sec) diamond_br89_libxc_uks.inp -11.06581614935775 OK ( 15.28 sec) diamond_br89_libxc.inp -11.06581614935774 OK ( 7.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-libxc (76 of 260) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gw-ic-model (86 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 3.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gw-ic-model (86 of 260) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-almo-md (87 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205271742 OK ( 0.32 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 4.55 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 0.70 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 0.80 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.43 sec) H2O-qmmm-gauss-5.inp -16.86188849951897 OK ( 0.76 sec) H2O-qmmm-gauss-6.inp -16.78375982392697 OK ( 0.74 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 0.66 sec) H2O-qmmm-gauss-8.inp -16.87501328402680 OK ( 0.74 sec) H2O-qmmm-gauss-9.inp -16.69361998788067 OK ( 0.48 sec) H2O-qmmm-gauss-10.inp -16.76034008277382 OK ( 0.52 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.87 sec) H2O-qmmm-gauss-12.inp -16.85836829399453 OK ( 0.73 sec) H2O-qmmm-gauss-13.inp -16.67363982385441 OK ( 1.33 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.11 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.23 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.72 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.22 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.34 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.25 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.02 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134169 OK ( 11.98 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359775 OK ( 15.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-1 (78 of 260) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-pao-1 (88 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222236 OK ( 5.87 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 5.89 sec) c2h2-gpw-off.inp -12.47387109222236 OK ( 6.40 sec) c2h2-gpw-off.inp 0.261219 OK ( 6.54 sec) c2h2-gpw-reduce.inp -12.47387109222236 OK ( 6.19 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 6.29 sec) c2h2-gpw-restore.inp -12.47387109222236 OK ( 6.39 sec) c2h2-gpw-restore.inp 0.261219 OK ( 6.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-lvlshift (81 of 260) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ri-mp2 (89 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 0.75 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 0.69 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.18 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.15 sec) water_massive.inp -0.643671130284E+01 OK ( 0.55 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 0.75 sec) acn-3.inp - OK ( 0.88 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.17 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.16 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.19 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.15 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.85 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.44 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.43 sec) test_pair.inp -0.138093943980071 OK ( 0.11 sec) test_ub1.inp 3.217393655177664 OK ( 0.03 sec) test_ub2.inp 2.580760859555949 OK ( 0.05 sec) mfi.inp 0.433855168086E+00 OK ( 0.93 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 0.80 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 0.77 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 0.72 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.16 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.22 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.46 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.41 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 0.78 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 0.81 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.77 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 0.81 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 0.75 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.83 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 0.81 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 0.84 sec) interface.inp -0.582242994901E+00 OK ( 0.11 sec) interface-2.inp - OK ( 0.12 sec) mfi_geo.inp 0.1229559807 OK ( 0.64 sec) mfi_geo2.inp 0.0119785072 OK ( 1.17 sec) mfi_geo3.inp 0.0000039863 OK ( 1.75 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.63 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.76 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.69 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.79 sec) argon_opt_cell.inp -0.1961397805 OK ( 10.27 sec) argon_opt_cell_ks.inp -0.1951755597 OK ( 8.11 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.82 sec) Si_tersoff.inp -4.9278652447 OK ( 2.04 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.42 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.45 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.13 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 ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-12 (80 of 260) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-almo-2 (90 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133895 OK ( 1.64 sec) H2O-rks-otcg.inp 0.00810424611969 OK ( 2.26 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 1.37 sec) H2O-uks-otcg.inp 0.00708256763275 OK ( 3.10 sec) H2O-rks-diag-mulliken.inp 0.04016461184323 OK ( 1.48 sec) H2O-rks-otcg-mulliken.inp 0.04016161502125 OK ( 2.45 sec) H2O-uks-diag-mulliken.inp 0.04340477284228 OK ( 1.86 sec) H2O-uks-otcg-mulliken.inp 0.04340807278539 OK ( 2.97 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 0.82 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.35 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 0.97 sec) H2O-uks-otcg-lowdin.inp 0.03279099850576 OK ( 1.33 sec) H2O-rks-u_ramping.inp 0.04016157931649 OK ( 4.92 sec) H2O-uks-u_ramping.inp 0.04016672577912 OK ( 8.58 sec) H2O-rks-u_ramping_reset.inp 0.04016030391045 OK ( 7.03 sec) H2O-uks-u_ramping_reset.inp 0.04016518530249 OK ( 11.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-plus_u (82 of 260) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nonortho (91 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 4.10 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824591 OK ( 3.30 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540836 OK ( 3.12 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824591 OK ( 3.16 sec) MD-1.inp -8.09070010110666 OK ( 11.83 sec) MD-2_OT.inp -8.08815690727662 OK ( 10.87 sec) MD-2_no_OT.inp -8.08817594712531 OK ( 10.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-admm-4 (84 of 260) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gapw-4 (92 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 11.77 sec) Ar_mixed_planar.inp -21.07446762463986 OK ( 10.19 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739782 OK ( 1.86 sec) Ar_spatial_dep_dielec.inp -33.08869360710991 OK ( 7.83 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 22.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ps-implicit-1-3 (83 of 260) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/SE/regtest (93 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653635 OK ( 8.72 sec) almo-md-full-x-then-scf.inp -136.986095053499270 OK ( 12.66 sec) almo-md-no-aspc.inp -136.473484271103132 OK ( 4.22 sec) xalmo-scf-md.inp -136.705599282831741 OK ( 8.06 sec) almo-md.inp -136.622582483465891 OK ( 4.68 sec) almo-md-wannier.inp -136.473478972490227 OK ( 3.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-almo-md (87 of 260) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-7-2 (94 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nonortho graphite.inp -0.192814784396E+02 OK ( 0.77 sec) graphite2.inp -0.192700098663E+02 OK ( 0.89 sec) graphite3.inp -0.192814784397E+02 OK ( 0.92 sec) graphite-stm.inp - OK ( 7.03 sec) graphite-lumo.inp -15.517030 OK ( 2.07 sec) graph_b111.inp 2.15955388E+01 OK ( 7.11 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 10.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nonortho (91 of 260) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nmr-uks-1 (95 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/ATOM/regtest-1 Ac.inp -24338.791030113956 OK ( 0.09 sec) Ag.inp -5315.691187428843 OK ( 0.40 sec) Al.inp -242.815232497790 OK ( 0.23 sec) Am.inp -30427.792798441518 OK ( 0.51 sec) Ar.inp -526.694446799817 OK ( 0.24 sec) As.inp -2260.822276847671 OK ( 0.40 sec) At.inp -21838.167125322652 OK ( 0.06 sec) Au.inp -19017.203789897994 OK ( 0.16 sec) Ba.inp -8135.267022793080 OK ( 0.11 sec) Be.inp -12.028666750855 OK ( 0.07 sec) Bi.inp -21538.492056252271 OK ( 0.56 sec) B.inp -24.642996122822 OK ( 0.27 sec) Bk.inp -29092.102935137122 OK ( 0.24 sec) Br.inp -2573.230344502086 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.10 sec) Cd.inp -4755.162250522529 OK ( 0.04 sec) Ce.inp -7580.953295739564 OK ( 0.20 sec) Cf.inp -32945.088998310523 OK ( 0.12 sec) C.inp -37.800453482379 OK ( 0.27 sec) Cl.inp -12.014421996940 OK ( 0.11 sec) Cm.inp -32145.587504855070 OK ( 0.11 sec) Co.inp -1380.064008932947 OK ( 0.26 sec) Cr.inp -1048.280115347597 OK ( 0.29 sec) Cs.inp -7783.852858866915 OK ( 0.37 sec) Cu.inp -1660.947580362262 OK ( 0.47 sec) Dy.inp -12424.359254432287 OK ( 0.35 sec) Er.inp -13365.376348109579 OK ( 0.26 sec) Es.inp -28975.418149043009 OK ( 0.03 sec) Eu.inp -11038.900942216129 OK ( 0.30 sec) Fe.inp -1269.185907354047 OK ( 0.05 sec) F.inp -24.155930244393 OK ( 0.08 sec) Fm.inp -31274.345815344739 OK ( 0.23 sec) Fr.inp -24256.533496929995 OK ( 0.29 sec) Ga.inp -141.305136524845 OK ( 0.11 sec) Gd.inp -10382.687670791556 OK ( 0.21 sec) Ge.inp -2076.605271023549 OK ( 0.48 sec) He.inp -2.855160426154 OK ( 0.05 sec) Hf.inp -14315.157855084757 OK ( 0.17 sec) Hg.inp -18489.969415112246 OK ( 0.50 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656402 OK ( 0.28 sec) I.inp -6277.337937891357 OK ( 0.03 sec) In.inp -5742.002592064516 OK ( 0.33 sec) Ir.inp -16809.392853649329 OK ( 0.36 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503375 OK ( 0.10 sec) La.inp -8907.178393448063 OK ( 0.09 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558776 OK ( 0.16 sec) Lu.inp -13847.754838320010 OK ( 0.11 sec) Md.inp -32034.920390459196 OK ( 0.16 sec) Mg.inp -199.838235999810 OK ( 0.04 sec) Mn.inp -1148.426745992359 OK ( 0.20 sec) Mo.inp -7.280764062212 OK ( 0.09 sec) Na.inp -162.164361900050 OK ( 0.62 sec) Nb.inp -3788.706944734593 OK ( 0.18 sec) Nd.inp -9285.360557295486 OK ( 0.53 sec) Ne.inp -128.741292431383 OK ( 0.44 sec) Ni.inp -1507.584369129009 OK ( 0.42 sec) N.inp -54.324392743876 OK ( 0.10 sec) No.inp -32781.062987846977 OK ( 0.11 sec) Np.inp -26324.227023421914 OK ( 0.09 sec) O.inp -74.916452218172 OK ( 0.08 sec) Os.inp -16293.593739778878 OK ( 0.19 sec) Pa.inp -25009.637645804338 OK ( 0.20 sec) Pb.inp -19523.620036653567 OK ( 0.41 sec) Pd.inp -4937.941493761916 OK ( 0.43 sec) P.inp -341.025422074614 OK ( 0.73 sec) Pm.inp -9651.249736044894 OK ( 0.22 sec) Po.inp -20670.502303047495 OK ( 0.18 sec) Pr.inp -8895.969300207913 OK ( 0.18 sec) Pt.inp -16995.855824396465 OK ( 0.17 sec) Pu.inp -27028.459891878822 OK ( 0.46 sec) Ra.inp -14723.104398983776 OK ( 0.12 sec) Rb.inp -2936.319637163679 OK ( 0.54 sec) Re.inp -15779.783125021431 OK ( 0.11 sec) Rh.inp -4682.991529519682 OK ( 0.07 sec) Rn.inp -21819.776384259418 OK ( 0.48 sec) Ru.inp -4438.882360361496 OK ( 0.25 sec) Sb.inp -6310.230407621428 OK ( 0.21 sec) Sc.inp -758.665287388328 OK ( 0.19 sec) Se.inp -2401.120959563848 OK ( 0.31 sec) Si.inp -289.360567005379 OK ( 0.24 sec) S.inp -398.093297681922 OK ( 0.24 sec) Sm.inp -10038.122558654832 OK ( 0.40 sec) Sn.inp -6019.814831869672 OK ( 0.24 sec) Sr.inp -3129.388218546492 OK ( 0.18 sec) Ta.inp -14795.474901677355 OK ( 0.21 sec) Tb.inp -11229.649115708364 OK ( 0.15 sec) Tc.inp -4206.714144398888 OK ( 0.11 sec) Te.inp -6614.277191170423 OK ( 0.35 sec) Th.inp -24362.665311389992 OK ( 0.40 sec) Ti.inp -849.069869775764 OK ( 0.28 sec) Tl.inp -18964.980392422673 OK ( 0.11 sec) Tm.inp -12943.673231341290 OK ( 0.41 sec) U.inp -25598.130377186091 OK ( 0.67 sec) V.inp -941.660675122607 OK ( 0.07 sec) W.inp -15283.018032218450 OK ( 0.27 sec) Xe.inp -5307.534782330833 OK ( 0.19 sec) Yb.inp -13395.794054369188 OK ( 0.14 sec) Y.inp -3333.557345854177 OK ( 0.09 sec) Zn.inp -1699.535304184784 OK ( 0.07 sec) Zr.inp -3536.662607697576 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/ATOM/regtest-1 (85 of 260) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hfx-periodic (96 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557669712700 OK ( 8.13 sec) RI_MP2_H2O_MME.inp -17.054236987683790 OK ( 3.13 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834596 OK ( 5.26 sec) RI_MP2_CH3.inp -7.284101370683137 OK ( 4.72 sec) opt_basis_O_ext_init.inp -0.09704622683646 OK ( 6.45 sec) opt_basis_O_auto_gen.inp -0.09700206278183 OK ( 7.27 sec) opt_basis_O_num_func.inp -0.09706564290264 OK ( 6.65 sec) RI_MP2_CH3_auto.inp -7.283986189880402 OK ( 4.57 sec) RI_MP2_H2O_svd.inp -17.049450983959130 OK ( 4.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ri-mp2 (89 of 260) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hybrid-4 (97 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911983 OK ( 0.84 sec) H2_pao_exp.inp -1.160920889690757 OK ( 14.23 sec) H2_pao_fock.inp -1.160920879091778 OK ( 11.91 sec) H2_pao_rotinv.inp -1.160920882471154 OK ( 3.08 sec) H2_pao_gth.inp -1.160920853941622 OK ( 7.94 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.41 sec) H2_pao_exp_checkgrad.inp - OK ( 1.91 sec) H2_pao_fock_checkgrad.inp - OK ( 3.53 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.04 sec) H2_pao_gth_checkgrad.inp - OK ( 6.92 sec) H2_pao_fock_checkforces.inp - OK ( 2.84 sec) H2_pao_rotinv_checkforces.inp - OK ( 2.58 sec) H2O_hybrid_ML.inp -17.187378917438167 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-pao-1 (88 of 260) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gapw (98 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992089 OK ( 2.52 sec) almo-no-deloc.inp -137.557304848837788 OK ( 2.15 sec) s-almo-no-deloc.inp -376.100811006942251 OK ( 3.23 sec) s-almo-no-deloc-odd-ne.inp -115.255611368693224 OK ( 3.57 sec) FH-chain.inp -98.108319996672208 OK ( 3.16 sec) ion-pair.inp -115.006279649267412 OK ( 23.17 sec) LiF.inp -127.539319485639908 OK ( 5.84 sec) zero-electron-frag.inp -98.728605260047331 OK ( 5.18 sec) matrix-iterate.inp -127.379124535900814 OK ( 6.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-almo-2 (90 of 260) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nmr-6 (99 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gapw-4 CO.inp -111.98853660284669 OK ( 0.70 sec) CO_xastpxfh.inp -92.34078808086031 OK ( 1.70 sec) CO_xastpxfh_locall.inp -92.76703520816095 OK ( 2.37 sec) CO_xastpxfh_150Ry.inp -92.84739365620341 OK ( 3.03 sec) CO_xastpxfh_pdos.inp -92.34078808086031 OK ( 2.77 sec) H2O_gpw.inp -17.10774257571091 OK ( 2.73 sec) Ne-BP.inp -128.04346037104051 OK ( 2.68 sec) H2O_gpw_full_gapw.inp -17.10774257571101 OK ( 2.88 sec) H2O_Onopaw.inp -17.10774257571132 OK ( 2.66 sec) H2O_allnopaw.inp -16.14000416608600 OK ( 8.44 sec) H2O_Hnopaw_pp.inp -14.67461511721942 OK ( 0.35 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.07 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.25 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.25 sec) H2O_Onopaw_gop.inp -17.10699808931048 OK ( 2.44 sec) Fe.inp -1169.32261586004051 OK ( 0.64 sec) H2O_constant_extpot_GAPW.inp -17.15693243216039 OK ( 2.44 sec) H2O_uniform_efield_GAPW.inp -17.15696477358601 OK ( 3.86 sec) O2_xas_beta_spin.inp -20.79715367779691 OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gapw-4 (92 of 260) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ot-1 (100 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.53 sec) mol.inp -0.713831957463E+02 OK ( 15.13 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.20 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.26 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.05 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.06 sec) water_3_fdbg.inp -348.94150458005095 OK ( 1.45 sec) water_3_fdbg_inv.inp -352.12828908277055 OK ( 1.64 sec) water_3_full.inp -12.8190719912 OK ( 0.90 sec) water_3_full_num.inp -12.8190719693 OK ( 0.87 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.78 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.75 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 4.01 sec) zwitt.inp -0.336338875788E+02 OK ( 3.80 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 5.12 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 5.67 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 5.48 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 6.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/SE/regtest (93 of 260) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-cdft (101 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420373 OK ( 0.21 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482422974 OK ( 0.19 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.32 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310697 OK ( 0.31 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672373 OK ( 0.42 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741809 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333186 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839851 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699593 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 0.51 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.34 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.34 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843856 OK ( 0.43 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055707 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735594 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 0.53 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522574 OK ( 0.42 sec) UO2-switch2binary_restart-1.inp -77.426302152735076 OK ( 0.44 sec) UO2-switch2binary_restart-2.inp -77.379440574247937 OK ( 0.44 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358921 OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737816 OK ( 0.89 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 0.86 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 1.09 sec) UO2-2x2x2-genpot_units.inp -77.461096432231159 OK ( 0.57 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232738 OK ( 0.24 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309443 OK ( 0.59 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722188 OK ( 0.41 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 0.80 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.31 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101291 OK ( 0.58 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618369 OK ( 0.40 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459780 OK ( 0.89 sec) UO2-2x2x2-cascade-1.inp -77.223324647988520 OK ( 2.93 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455317 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089553 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266336 OK ( 0.48 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972909 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232752 OK ( 0.29 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377254 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543701 OK ( 0.29 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549266 OK ( 0.30 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915521 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499359 OK ( 0.34 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070523 OK ( 0.40 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068278 OK ( 0.26 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070552 OK ( 0.20 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853938 OK ( 0.99 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851551 OK ( 0.17 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854734 OK ( 0.22 sec) UO2-4x4x4-fixd.inp -619.588154772235612 OK ( 0.63 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.04 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.07 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.40 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-7-2 (94 of 260) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest-2-2 (102 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.51 sec) CH4-PBE0_TC.inp -7.94392207396066 OK ( 4.14 sec) CH3-PBE0_TC.inp -7.34351803812912 OK ( 4.92 sec) CH3-PBE0_TC_LRC.inp -7.35848767040133 OK ( 6.80 sec) CH4-PBE0_TC_LRC.inp -7.96099821194759 OK ( 5.22 sec) farming-1.inp - OK ( 8.22 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853571 OK ( 1.34 sec) Ne-periodic-shortrange.inp -772.98184640121019 OK ( 6.14 sec) wB97X-V.inp -1.11098988553660 OK ( 2.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hybrid-4 (97 of 260) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gapw-1 (103 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681317E+03 OK ( 4.62 sec) O2-UKS-NMR-2.inp 0.681849E+03 OK ( 5.47 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 4.81 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 1.87 sec) O2-UKS-NMR-5.inp 0.681849E+03 OK ( 5.24 sec) O2-UKS-NMR-6.inp 0.681849E+03 OK ( 5.41 sec) O2-UKS-NMR-7.inp 0.681231E+03 OK ( 5.36 sec) O2-UKS-NMR-8.inp 0.681849E+03 OK ( 5.52 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 4.80 sec) O2-UKS-NMR-10.inp 0.681055E+03 OK ( 5.88 sec) O2-UKS-NMR-11.inp 0.681807E+03 OK ( 5.27 sec) O2-UKS-NMR-12.inp 0.679905E+03 OK ( 5.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nmr-uks-1 (95 of 260) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ps-implicit-1-1 (104 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501110 OK ( 2.75 sec) H2O-trunc-auto.inp -75.99943504501111 OK ( 2.75 sec) H2O-coul-0.inp -76.02314790926957 OK ( 1.95 sec) H2O-trunc-auto-md.inp -0.752385976549E+02 OK ( 4.65 sec) CH3-trunc-auto.inp -39.13005530521967 OK ( 2.83 sec) CH3-trunc-1.inp -39.36116309758006 OK ( 3.55 sec) CH3-trunc-auto-md.inp -0.387264302095E+02 OK ( 7.01 sec) CH3-coul-0.inp -39.39910229688937 OK ( 2.93 sec) h2o-respa.inp -76.02310918726108 OK ( 14.56 sec) h2o-respa_restart.inp -76.02267217092378 OK ( 10.02 sec) H2O-id-auto.inp -88.00800458674919 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hfx-periodic (96 of 260) done in 62.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414226 OK ( 0.51 sec) H2O-gapw-all.inp -75.88129901176886 OK ( 0.64 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.32 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.41 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.32 sec) H2O-gapwxc-gth.inp -17.16421780562203 OK ( 1.08 sec) H2S-gapw.inp -11.26886317833802 OK ( 0.46 sec) HF_gapw_all_LB.inp -98.78814781392487 OK ( 0.81 sec) OF_gapw_all_lsd_LB.inp -174.10093734302984 OK ( 1.49 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.36 sec) He2-all.inp -5.00398521082517 OK ( 0.65 sec) He2-all-md.inp -5.02915069982272 OK ( 3.13 sec) H2O-gapw-gth-pvh.inp -17.16034506414225 OK ( 0.57 sec) H2O-gapw-all_noortho.inp -75.88145710711663 OK ( 1.01 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.40 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.37 sec) Be_GAPW.inp -14.78558413889781 OK ( 0.43 sec) Na_atom.inp -154.80563563672743 OK ( 2.24 sec) h2o_dist.inp -17.10541211310300 OK ( 1.52 sec) H2S-gapw-gop.inp -11.25667348915579 OK ( 1.18 sec) H2S-gapw-ot.inp -11.03318649902913 OK ( 0.57 sec) H2S-gapw-gop-ot.inp -11.25777225793765 OK ( 1.43 sec) xrd.inp - OK ( 1.14 sec) HF_gapw_TPSS.inp -100.48458714819400 OK ( 14.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gapw (98 of 260) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-pao-4 (105 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-kind (106 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.26 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 0.98 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.05 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 1.96 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.31 sec) no-gapw-1.inp 0.239535E+04 OK ( 5.07 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.66 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.28 sec) no-gapw-4.inp 0.329470E+03 OK ( 4.58 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.51 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.21 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.12 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 5.11 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 4.93 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.25 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.93 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.19 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 0.90 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.18 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.51 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 1.97 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 1.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nmr-6 (99 of 260) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-polar (107 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942788 OK ( 1.92 sec) HeH-water-cdft-state-1.inp - OK ( 8.34 sec) HeH-water-cdft-state-2.inp - OK ( 5.44 sec) HeH-water-mixed-cdft-1.inp 0.318940758388 OK ( 2.36 sec) HeH-water-mixed-cdft-2.inp 0.318940758388 OK ( 3.32 sec) HeH-water-mixed-cdft-3.inp -2.564762048086807 OK ( 6.40 sec) HeH-water-mixed-cdft-4.inp -2.564762048111607 OK ( 9.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-cdft (101 of 260) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-5 (108 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ot-1 H2O.inp -17.13993294311398 OK ( 1.01 sec) H2O-print.inp -17.13993294311398 OK ( 2.69 sec) H2O-OT-1.inp -17.13993288675960 OK ( 1.27 sec) H2O-OT-2.inp -17.13993271133287 OK ( 1.08 sec) H2O-OT-3.inp -17.14010565288807 OK ( 3.42 sec) H2O-OT-4.inp -17.13983663795008 OK ( 0.59 sec) H2O-OT-5.inp -17.14028119979767 OK ( 0.41 sec) H2O-OT-6.inp -17.14023441029537 OK ( 2.02 sec) H2-1.inp -0.81434928939886 OK ( 1.21 sec) H2-2.inp -0.80551808334119 OK ( 0.97 sec) H2-3.inp -0.81893458480537 OK ( 1.20 sec) Ar-14.inp -20.95260103651541 OK ( 0.30 sec) Ar-15.inp -20.94915328744440 OK ( 0.40 sec) Ar-16.inp -20.95260103651541 OK ( 0.27 sec) Ar-17.inp -20.94915310647808 OK ( 0.30 sec) Ar-18.inp -20.95260103651541 OK ( 0.23 sec) Ar-19.inp -20.94915329488925 OK ( 0.34 sec) Ar-20.inp -20.95260103651541 OK ( 0.26 sec) Ar-21.inp -20.94915329581157 OK ( 0.32 sec) H2O-7.inp -16.61131961071497 OK ( 0.38 sec) H2O-8.inp -16.81098264028681 OK ( 1.55 sec) H2O-9.inp -16.81101028499617 OK ( 0.89 sec) H2O-10.inp -16.81101154767016 OK ( 0.87 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 2.07 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 1.46 sec) H2O-OT-ASPC-3.inp -17.13994199188304 OK ( 1.98 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 1.87 sec) H2O-OT-ASPC-5.inp -17.13993068757215 OK ( 1.30 sec) H2O-OT-ASPC-6.inp -17.13941008471565 OK ( 0.96 sec) H2O-bs_input.inp -17.13993294311398 OK ( 0.90 sec) H2O-broyden-1.inp -17.16150836007281 OK ( 2.48 sec) H2O-broyden-2.inp -17.16049547957358 OK ( 2.18 sec) H2O-inverse_up.inp -17.14017488226971 OK ( 1.81 sec) H2O-magnetic.inp 0.00000000 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ot-1 (100 of 260) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nmr-1 (109 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-kind ch2o_1.inp -22.56644338703071 OK ( 0.51 sec) ch2o_2.inp -22.56644338703071 OK ( 0.49 sec) ch2o_3.inp -59.93603129436873 OK ( 0.63 sec) ch2o_4.inp -59.93603129436873 OK ( 0.54 sec) ch2o_5.inp -22.56644338703071 OK ( 0.46 sec) ch2o_6.inp -59.93603129436885 OK ( 0.63 sec) ch2o_7.inp -22.56644338703071 OK ( 0.56 sec) ch2o_8.inp -22.56644338703071 OK ( 0.53 sec) ch2o_9.inp -22.56644338703071 OK ( 0.47 sec) H2_upf.inp -1.13501864711352 OK ( 5.98 sec) H2O_upf.inp -17.11482942532376 OK ( 9.35 sec) CH2O_upf.inp -22.74204003994768 OK ( 11.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-kind (106 of 260) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ot-2 (110 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725433679 OK ( 4.31 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 5.39 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 10.74 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 11.39 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467315 OK ( 1.42 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 1.35 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 3.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ps-implicit-1-1 (104 of 260) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-almo-1 (111 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gapw-1 CO.inp -110.24233125204853 OK ( 0.37 sec) CO_xastphh.inp -100.25171072119453 OK ( 0.61 sec) CO_xastphh_r.inp -90.51322995242349 OK ( 1.42 sec) CO_xastpfh.inp -79.09997117400215 OK ( 1.83 sec) CH3SH_xastpfh_overlap.inp -430.51912534155161 OK ( 13.72 sec) CH3SH_xastpfh_list.inp -430.51907934798271 OK ( 3.93 sec) c8_pmix_gapw_all.inp -302.63376739633401 OK ( 3.69 sec) c8_pmix_gapw_all_xashh.inp -297.77088288755368 OK ( 3.26 sec) c8_broy_gapw_all.inp -303.76231051465680 OK ( 1.02 sec) c8_broy_gapw_all_xashh.inp -296.95066303780465 OK ( 7.31 sec) CO_xastpfh_gsot.inp -79.09997113686538 OK ( 2.59 sec) CO_xastpflex.inp -104.77564814885727 OK ( 7.12 sec) CO_xastpflex_c0.3l0.7.inp -96.35022354995530 OK ( 1.21 sec) CO_xastpflex_c0.3.inp -96.24333752602615 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gapw-1 (103 of 260) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-1-4 (112 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488257269 OK ( 2.46 sec) ZrF2-PM6.inp -986.05934590955610 OK ( 0.92 sec) Hg_cat.inp -17.60873200000000 OK ( 0.15 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.05 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.03 sec) Fe2.inp -841.18110698087821 OK ( 0.28 sec) FeC.inp -545.05816363206486 OK ( 0.23 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.24 sec) FeH_7cat.inp -144.32569270051400 OK ( 0.20 sec) FeH_8cat.inp -46.77363824958213 OK ( 0.26 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.05 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968341988 OK ( 2.30 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488257269 OK ( 2.35 sec) CH3Cl2.inp -675.24590158166939 OK ( 1.22 sec) c2h5cl.inp -567.95662868872841 OK ( 14.01 sec) sio2.inp -655.26147156431955 OK ( 4.87 sec) stp1.inp -1789.84713338782717 OK ( 0.23 sec) stp2.inp -1866.80999960501481 OK ( 0.30 sec) stp3.inp -1830.57737362865964 OK ( 0.31 sec) stp4.inp -1855.59205973408052 OK ( 0.26 sec) stp6.inp -1789.84713338782717 OK ( 0.26 sec) scan_zn_1w_cp2k.inp -282.31129947389280 OK ( 2.55 sec) zn_1w_debug.inp -329.29454943706219 OK ( 12.95 sec) H2O-32.inp -10178.11028409540631 OK ( 2.62 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.36 sec) 2h2o_disp1.inp -649.05174548613354 OK ( 0.14 sec) 2h2o_disp2.inp -649.05174548613354 OK ( 0.17 sec) 2h2o_disp3.inp -649.14047694570968 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest-2-2 (102 of 260) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest-3-4 (113 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.46 sec) h2o_LRraman_loc.inp 0.00915 OK ( 7.57 sec) h2o_LRraman_noort.inp 0.02330 OK ( 1.92 sec) H2O_md_polar.inp 0.63532 OK ( 14.81 sec) xTB_LRraman.inp 0.00624 OK ( 0.32 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.23 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 2.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-polar (107 of 260) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mp2-3 (114 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005039 OK ( 7.65 sec) H2_dist_0.9_pao.inp -1.153696829898629 OK ( 8.13 sec) H2_dist_1.2_pao.inp -1.105593015894110 OK ( 6.53 sec) H2_dist_0.9_GP.inp -1.153605590903190 OK ( 0.56 sec) H2_dist_0.9_NN.inp -1.153602373733124 OK ( 2.66 sec) H2_dist_0.9_LAZY.inp -1.153510619355979 OK ( 0.47 sec) H2_GP_pot_checkforces.inp - OK ( 3.53 sec) H2_GP_overlap_checkforces.inp - OK ( 3.00 sec) H2_GP_r12_checkforces.inp - OK ( 3.22 sec) H2_LAZY_checkforces.inp - OK ( 3.30 sec) H2_NN_r12_checkforces.inp - OK ( 4.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-pao-4 (105 of 260) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sccs-2 (115 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549435 OK ( 8.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sccs-2 (115 of 260) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dm-ls-scf-3 (116 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878434 OK ( 5.24 sec) CH3_GPW.inp -7.299545357465926 OK ( 8.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mp2-3 (114 of 260) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hole-funct (117 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.31 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 1.91 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.39 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.08 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 1.61 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.67 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.41 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.19 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.58 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.16 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.20 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.96 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.34 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.48 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 8.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nmr-1 (109 of 260) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/MC/regtest (118 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 11.38 sec) JAC_us.inp -0.123302841454E+03 OK ( 10.99 sec) JAC_gen.inp -0.125331681881E+03 OK ( 11.34 sec) arginine.inp 0.109450724370E+00 OK ( 0.33 sec) arginine0.inp 0.115267385339E+00 OK ( 0.29 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.27 sec) water_reord.inp 0.183700943310E-02 OK ( 0.84 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.38 sec) liquid.inp -0.857747949868E+02 OK ( 1.07 sec) wat125.inp -0.201482786158E+01 OK ( 0.41 sec) wat125_Tanneal.inp 125.767 OK ( 0.34 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.37 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.72 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.12 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.08 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.37 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.64 sec) acn-2.inp - OK ( 1.04 sec) H2OFe-5_75-2.inp - OK ( 0.33 sec) I3.inp 0.130398739829E+02 OK ( 0.22 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-5 (108 of 260) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest-3-2 (119 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336587 OK ( 1.93 sec) almo-guess.inp -137.653042893416256 OK ( 3.88 sec) almo-scf.inp -137.652214083887714 OK ( 4.76 sec) almo-d.inp -85.963944793617102 OK ( 9.94 sec) almo-fullx.inp -137.653899517584335 OK ( 2.48 sec) almo-fullx-then-scf.inp -137.653043387705964 OK ( 3.25 sec) almo-then-wannier.inp -137.653091046048331 OK ( 2.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-almo-1 (111 of 260) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-bs (120 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173586 OK ( 0.32 sec) N3-2.inp -29.65932125330447 OK ( 1.32 sec) N3-3.inp -29.49104040646246 OK ( 1.58 sec) N3-4.inp -29.21393266862965 OK ( 1.57 sec) N3-5.inp -29.50636857436661 OK ( 2.69 sec) N3-6.inp -29.47155900753473 OK ( 1.47 sec) N3-7.inp -29.34245996486427 OK ( 1.96 sec) N3-8.inp -27.49588880558358 OK ( 1.27 sec) N3-9.inp -29.51855385885234 OK ( 1.11 sec) N3-10.inp -29.76885496572855 OK ( 0.89 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 0.46 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 0.62 sec) H-1.inp -0.48747822927140 OK ( 0.32 sec) H-2.inp -0.48747588716604 OK ( 0.25 sec) H2O-1.inp -15.42239209734336 OK ( 0.24 sec) H2O.inp -17.16150637177991 OK ( 1.18 sec) H2O-dist-1.inp -34.28553811387585 OK ( 0.44 sec) H2O-dist-2.inp -34.28553811387585 OK ( 0.49 sec) H2O-dist-3.inp -34.28553811387586 OK ( 0.49 sec) H2O-dist-4.inp -34.28553811387585 OK ( 0.40 sec) H2O-dist-8.inp -33.47012389900128 OK ( 0.28 sec) H2_trip.inp -0.71619563505473 OK ( 0.61 sec) C-sic-1.inp -5.25260234791278 OK ( 1.27 sec) C-sic-2.inp -5.28420620593518 OK ( 0.90 sec) C_ot.inp -5.33746454516253 OK ( 0.40 sec) C_fermi.inp -5.34109284627945 OK ( 0.32 sec) Al_fermi.inp -8.17296838750618 OK ( 1.30 sec) H2O-plan-2.inp - OK ( 1.31 sec) H2O-plan-3.inp - OK ( 3.98 sec) H2O-broy.inp -15.92280592861542 OK ( 0.50 sec) H2O-dist-17.inp -33.47012389900129 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ot-2 (110 of 260) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dft-filtermat (121 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668896270 OK ( 5.07 sec) Al2O3.inp -202.455703790501047 OK ( 2.42 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 4.30 sec) Co_complex.inp -134.129933981852446 OK ( 1.24 sec) N3_rp_md.inp -270.165560049582723 OK ( 8.11 sec) N3_dp_md.inp -270.165693708854860 OK ( 8.16 sec) N3_rp_dp_md.inp -270.165612978419915 OK ( 8.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest-3-4 (113 of 260) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nmr-4 (122 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931219 OK ( 2.75 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832475 OK ( 3.38 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 0.74 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 ( 0.29 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730425 OK ( 1.43 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 0.62 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835104 OK ( 3.52 sec) CH_GV09_1.0.inp -4.43307760727991 OK ( 5.74 sec) H2O_GV09_1.0.inp -13.36025091212360 OK ( 6.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hole-funct (117 of 260) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-7 (123 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.54 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 2.76 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.40 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.20 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.45 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345776 OK ( 2.40 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.26 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 2.92 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 2.68 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.56 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.31 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 1.99 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 0.87 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 0.96 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.28 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 0.98 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.73 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.03 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.06 sec) water_charge_array.inp -0.396436748361E-03 OK ( 0.92 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.11 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.73 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.32 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.33 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.57 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.54 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 2.93 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-1-4 (112 of 260) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-pol (124 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.41 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.39 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.31 sec) H2_curvy-1.inp -27.808687287777076 OK ( 1.11 sec) H2_curvy-2.inp -27.808687287777072 OK ( 2.92 sec) H2_curvy-3.inp -27.808687287777062 OK ( 1.30 sec) H2O-chebyshev-01.inp -32.574187281046811 OK ( 1.33 sec) H2O-ewindow-01.inp -17.178459065016828 OK ( 5.98 sec) H2O-dft-ecube.inp -51.496123150108943 OK ( 3.93 sec) H2O-dipole.inp 0.48621123 OK ( 2.79 sec) H2O-restart-write.inp -51.496123150108986 OK ( 2.66 sec) H2O-restart-read.inp -51.496123419141654 OK ( 1.25 sec) H2O-restart-read-curvy.inp -51.496124074418283 OK ( 1.74 sec) H2O-curvy-prop.inp -17.163926787927860 OK ( 2.80 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.39 sec) H2O-dftb-tc2-2.inp -65.156509348964889 OK ( 0.35 sec) ch4_DIIS-TRS4.inp -7.995026750654141 OK ( 0.52 sec) cho_DIIS-TRS4.inp -22.137028020221500 OK ( 1.10 sec) C_TRS4.inp -5.308321648620701 OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dm-ls-scf-3 (116 of 260) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-6 (125 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833371624 OK ( 4.58 sec) cu2cl6_m3_std.inp -169.43148291906121 OK ( 4.66 sec) cu2cl6_m1_clp6cud9.inp -183.98920658845213 OK ( 5.02 sec) cu2cl6_m3_clp6cud9.inp -183.76051966166403 OK ( 4.70 sec) o2.inp -31.67129696552677 OK ( 6.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-bs (120 of 260) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ps-implicit-1-2 (126 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641265681 OK ( 3.91 sec) Si_bulk8-2.inp -31.297821641270893 OK ( 4.00 sec) Si_bulk8-3.inp -31.297821641307994 OK ( 3.85 sec) Si_bulk8-4.inp -31.297821641269792 OK ( 3.95 sec) Si_bulk8-5.inp -31.297821640916542 OK ( 3.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dft-filtermat (121 of 260) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest-2-1 (127 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.19 sec) MC_QS_restart.inp -51.34909000 OK ( 1.60 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.73 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.47 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.38 sec) canonical.inp 0.55333815 OK ( 0.17 sec) canonical_bias.inp 0.38566238 OK ( 0.50 sec) virial.inp -.723498E+03 OK ( 0.92 sec) hmc.inp -2.49775342 OK ( 10.79 sec) MC_QS_cluster.inp -123.50714373337354 OK ( 23.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/MC/regtest (118 of 260) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dft-vdw-corr-2 (128 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396095 OK ( 1.91 sec) si8_broy_kry.inp -31.06534449820193 OK ( 2.89 sec) si8_broy_kry_r.inp -31.06537126805170 OK ( 5.95 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 2.68 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 3.33 sec) si8_broy_lsd.inp -31.14863007675819 OK ( 2.90 sec) md-01.inp -0.116386167897E+01 OK ( 5.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-7 (123 of 260) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sparsity (129 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743431 OK ( 2.35 sec) H2O-3.inp -23.374149178307562 OK ( 9.25 sec) N3-rp_colvar.inp -270.215634431175090 OK ( 7.75 sec) Periclase.inp -44.998481897028569 OK ( 3.14 sec) Periclase_2.inp -42.823082275072693 OK ( 6.79 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 2.88 sec) LM-KSDO.inp -5270.28169316254389 OK ( 3.82 sec) LM-KSDO-D.inp -5270.37710158087975 OK ( 5.84 sec) SiO2.inp -2190.75485547105927 OK ( 7.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest-3-2 (119 of 260) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-admm-2 (130 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 5.75 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672462 OK ( 5.84 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209011 OK ( 6.85 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 1.12 sec) Ar_neumann.inp -21.07453252008565 OK ( 10.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ps-implicit-1-2 (126 of 260) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-double-hybrid-2 (131 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.75 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.40 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.30 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.10 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.75 sec) c2h2_list-1.inp 0.287924E+03 OK ( 3.15 sec) no_list-1.inp 0.105739E+04 OK ( 5.13 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.06 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 5.50 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.55 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.24 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.48 sec) o2-gapw-uks-restart-1.inp 0.754484E+03 OK ( 6.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nmr-4 (122 of 260) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest (132 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.08 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 9.77 sec) deca_cg.inp -0.710872118265617 OK ( 0.32 sec) deca_sc.inp -0.252779471272457 OK ( 0.50 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.05 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.08 sec) nacl_cg.inp -160.303854183954741 OK ( 1.73 sec) nacl_sc.inp -160.303854183864075 OK ( 2.49 sec) quartz_cg.inp 0.110910625643E+02 OK ( 13.70 sec) quartz_sc.inp 0.110910625668E+02 OK ( 11.89 sec) flibe.inp -0.117512040363E+01 OK ( 0.17 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 ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-pol (124 of 260) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dm-ls-scf-1 (133 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508768 OK ( 5.11 sec) H2O_DSD-BLYP.inp -76.311305833143152 OK ( 4.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-double-hybrid-2 (131 of 260) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-admm-dm (134 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 0.94 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 0.69 sec) JAC_distr.inp -0.123353543684E+03 OK ( 11.71 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.27 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.15 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.87 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.54 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.21 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.53 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.17 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.09 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.72 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.69 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.63 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 0.62 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 0.75 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 0.73 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 0.66 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 0.72 sec) cubane_15.inp 0.1143720633 OK ( 0.36 sec) cubane_0.inp 0.1143720633 OK ( 0.36 sec) cf_genpot_debug.inp - OK ( 0.26 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.09 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 0.66 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.59 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.07 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.07 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.10 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.37 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.38 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.32 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.30 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-6 (125 of 260) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-md-extrap (135 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587666 OK ( 0.92 sec) Ar-ref-2.inp -42.09263109461519 OK ( 1.38 sec) Ar-ref-3.inp -42.11488990470016 OK ( 6.59 sec) Ar-ref-4.inp -42.28547136845753 OK ( 7.53 sec) Ar-ref-5.inp -42.11488990470021 OK ( 3.50 sec) Ar-ref-6.inp -42.28547136845751 OK ( 4.21 sec) Ar-ref-7.inp -42.28547136845752 OK ( 3.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sparsity (129 of 260) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-double-hybrid-3 (136 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.07 sec) c2h4.inp -311.78373390456755 OK ( 0.07 sec) ch2o.inp -475.58698781898659 OK ( 0.12 sec) ch4.inp -180.05471494670979 OK ( 0.07 sec) ch4-restart.inp -180.05471494670985 OK ( 0.03 sec) h2o.inp -348.56201315272006 OK ( 0.30 sec) h2o_lsd.inp -348.56201315083564 OK ( 0.42 sec) h2op.inp -325.35457974557715 OK ( 0.14 sec) hcn.inp -346.49686119222849 OK ( 0.07 sec) hf.inp -499.98506659307861 OK ( 0.35 sec) nh4.inp -256.98965446201578 OK ( 0.14 sec) st.inp -2068.33296097919037 OK ( 0.84 sec) ch4-ot.inp -180.05385433112986 OK ( 0.34 sec) h2o_lsd-ot.inp -348.56201309940167 OK ( 6.23 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.34 sec) NO2-ROKS.inp -746.41195758854042 OK ( 0.34 sec) hf_z.inp -499.28113628477752 OK ( 0.27 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.00 sec) H2O-PDDG.inp -327.87747718063753 OK ( 0.08 sec) b2h6_pm6.inp -191.26932146375478 OK ( 0.36 sec) ch2o_pm6.inp -440.23051289700771 OK ( 0.27 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.24 sec) md.inp -233.396761017515246 OK ( 1.87 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 0.52 sec) hcl.inp -279.22122951626676 OK ( 4.11 sec) hcl_ot.inp -279.22471953339198 OK ( 11.93 sec) hcl_z.inp -279.21403016786417 OK ( 4.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest-2-1 (127 of 260) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ps-implicit-2-3 (137 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289283 OK ( 5.42 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372850 OK ( 5.69 sec) CH3-BP-CAUCHY.inp -7.36936246289282 OK ( 4.84 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 5.61 sec) CH4-BP-MO_DIAG.inp -8.07859057522383 OK ( 3.26 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522383 OK ( 3.26 sec) CH4-BP-NONE.inp -8.07630758920078 OK ( 3.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-admm-2 (130 of 260) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-2-2 (138 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320608 OK ( 5.15 sec) CH3_B2PLYP_allelec.inp -39.834792818663459 OK ( 10.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-double-hybrid-3 (136 of 260) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-epr-1 (139 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.24 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.37 sec) dftd3_t6.inp -84.2986351038 OK ( 2.95 sec) dftd3_t7.inp -84.2986244998 OK ( 3.12 sec) dftd3_t8.inp -0.00115782786021 OK ( 4.40 sec) dftd3_t9.inp -0.00115772641844 OK ( 1.50 sec) dftd3_t10.inp -0.00117296325816 OK ( 1.47 sec) dftd3_t11.inp -84.2986400085 OK ( 2.55 sec) dftd3_t12.inp -0.00117296325816 OK ( 1.55 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.55 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.60 sec) argon-vdW-DF1.inp -85.01056741077610 OK ( 0.96 sec) argon-vdW-DF2.inp -85.17259771466480 OK ( 0.94 sec) argon-vdW-DF-cx.inp -84.51209337687463 OK ( 0.96 sec) argon-vdW-DF1-C09.inp -84.47124087399081 OK ( 0.86 sec) argon-vdW-DF-optB88.inp -84.80655410403898 OK ( 1.74 sec) argon-vdW-DF-optPBE.inp -84.80939078848496 OK ( 1.68 sec) argon-vdW-DF2-b86r.inp -84.59933848151863 OK ( 1.07 sec) argon-vdW-DF-cx0p.inp -42.28866253952498 OK ( 13.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dft-vdw-corr-2 (128 of 260) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-4 (140 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041149 OK ( 0.80 sec) H2-big-2.inp -27.808422055528247 OK ( 0.83 sec) H2-big-3.inp -27.808586398678838 OK ( 0.90 sec) H2-big-4.inp -27.808505168773870 OK ( 0.80 sec) H2-big-5.inp -18.233645147453650 OK ( 0.41 sec) H2-big-6.inp -18.233645147453650 OK ( 0.36 sec) H2-big-7.inp -27.808422055041149 OK ( 1.57 sec) H2-big-8.inp -27.808422055041152 OK ( 1.46 sec) H2-big-9.inp -27.808395635731472 OK ( 0.84 sec) H2-big-10.inp -27.861568846450119 OK ( 3.50 sec) H2-big-11.inp -27.861591115079278 OK ( 7.09 sec) H2-big-12.inp -27.808422055041156 OK ( 0.92 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 1.34 sec) H2-big-nimages.inp -27.808422055041145 OK ( 0.92 sec) H2O-32-dftb-ls-2.inp -32.574187281046811 OK ( 0.37 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.12 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dm-ls-scf-1 (133 of 260) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-3 (141 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524885 OK ( 6.07 sec) CH3-BP-NONE_DM.inp -7.36784986949247 OK ( 5.01 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 5.94 sec) CH4-BP-NONE_DM.inp -8.07630758920097 OK ( 3.74 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364430 OK ( 3.76 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824591 OK ( 2.97 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 4.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-admm-dm (134 of 260) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hybrid-3 (142 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288448 OK ( 1.01 sec) extrap-2.inp -34.29743973262727 OK ( 1.13 sec) extrap-3.inp -34.29743973259224 OK ( 1.06 sec) extrap-4.inp -23.96814208874560 OK ( 1.16 sec) extrap-5.inp -34.29743973259224 OK ( 1.10 sec) extrap-6.inp -34.29743996643141 OK ( 1.08 sec) extrap-7.inp -24.76644638274711 OK ( 1.45 sec) extrap-8.inp -34.29743818524955 OK ( 1.05 sec) extrap-9.inp -34.29743969070998 OK ( 1.25 sec) extrap-10.inp -34.29743973259222 OK ( 1.39 sec) extrap-1-far.inp -34.03789137521022 OK ( 1.10 sec) extrap-2-far.inp -34.03789135561566 OK ( 1.03 sec) extrap-3-far.inp -34.03789135566731 OK ( 1.10 sec) extrap-4-far.inp -34.03789135567719 OK ( 1.07 sec) extrap-5-far.inp -34.03789135566731 OK ( 1.14 sec) extrap-6-far.inp -34.03789123925031 OK ( 1.00 sec) extrap-7-far.inp -34.03789133026789 OK ( 1.12 sec) extrap-8-far.inp -34.03789135566645 OK ( 1.05 sec) extrap-9-far.inp -34.03789156693589 OK ( 1.42 sec) extrap-10-far.inp -34.03789135566731 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-md-extrap (135 of 260) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-excl-R (143 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134796 OK ( 18.61 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041280 OK ( 8.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ps-implicit-2-3 (137 of 260) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-3 (144 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.07 sec) c2h4.inp -311.78373390456755 OK ( 0.08 sec) ch2o.inp -475.58698781898789 OK ( 0.14 sec) ch4.inp -180.05471494670979 OK ( 0.07 sec) ch4-restart.inp -180.05471494670985 OK ( 0.03 sec) h2o.inp -348.56201315272023 OK ( 0.28 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.36 sec) h2op.inp -325.35457974557715 OK ( 0.10 sec) hcn.inp -346.49686119222849 OK ( 0.08 sec) hf.inp -499.98506659307861 OK ( 0.27 sec) nh4.inp -256.98965446201572 OK ( 0.13 sec) st.inp -2068.33296096354525 OK ( 0.69 sec) ch4-ot.inp -180.05385433112986 OK ( 0.34 sec) h2o_lsd-ot.inp -348.56201309940218 OK ( 6.20 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509602 OK ( 0.44 sec) NO2-ROKS.inp -746.41195754911598 OK ( 0.40 sec) c2h4_rm1.inp -306.76506723638988 OK ( 0.08 sec) h2op_2.inp -329.25843414789773 OK ( 1.11 sec) h2po4.inp -2630.34613336769689 OK ( 4.01 sec) geom.inp -5484.98115383715140 OK ( 5.66 sec) b2h6_pm6.inp -191.26932146375603 OK ( 0.26 sec) ch2o_pm6.inp -440.23051289700692 OK ( 0.32 sec) hcn_pm6.inp -314.52868313880833 OK ( 0.27 sec) H2O-MNDOD.inp -351.41062850631806 OK ( 0.46 sec) hcl.inp -277.98253318495534 OK ( 0.10 sec) brcl.inp -421.70439235613480 OK ( 0.18 sec) sih_x.inp -96.26092844300442 OK ( 0.10 sec) sih_y.inp -96.26092844300443 OK ( 0.11 sec) tio.inp -349.24954119989422 OK ( 0.13 sec) tio_noheader.inp -349.24954119989422 OK ( 0.13 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.08 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.06 sec) h2o_gks.inp -312.50238362395936 OK ( 0.07 sec) h2o_gks_p.inp -312.50255232278403 OK ( 1.57 sec) h2o_gks_e.inp -312.28506268669366 OK ( 1.23 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.42 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.42 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.41 sec) dimer_atprop.inp -697.08211512092566 OK ( 1.20 sec) h2o_vib.inp 1922.908914 OK ( 2.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest (132 of 260) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-excl-G (145 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 3.35 sec) H2O-meta.inp -17.16168353864567 OK ( 3.29 sec) H2O-meta_res0.inp -17.16173774136354 OK ( 1.57 sec) H2O-meta_res1.inp -17.16200759021189 OK ( 0.89 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 2.05 sec) H2O-meta_res3.inp -17.16211383661781 OK ( 1.81 sec) H2O-tpss.inp -34.47564039699694 OK ( 1.09 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 0.99 sec) farming.inp - OK ( 2.73 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 2.90 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 1.67 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-2-2 (138 of 260) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/ATOM/regtest-2 (146 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.70 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 8.72 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.48 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 6.34 sec) H2Om.inp -75.90112324269236 OK ( 4.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-epr-1 (139 of 260) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-lrigpw (147 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223289 OK ( 4.24 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401852 OK ( 2.13 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312668 OK ( 2.08 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702216 OK ( 5.01 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245491606 OK ( 1.95 sec) Li-hybrid-MCY3.inp -7.46323602712933 OK ( 7.59 sec) Ne-hybrid-MCY3.inp -128.86159937475489 OK ( 3.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hybrid-3 (142 of 260) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-lrigpw-2 (148 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.10 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.27 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.15 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.42 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.15 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.25 sec) al2o3.inp -0.281494799779E+03 OK ( 0.55 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.50 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.39 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.37 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.45 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.44 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 ( 0.25 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.50 sec) NaCl.inp -0.754271873807E+02 OK ( 0.34 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.32 sec) water_2_TS.inp -0.0007023080 OK ( 1.65 sec) water_2_TS_CG.inp -0.0034700359 OK ( 4.12 sec) argon.inp -0.0001787063 OK ( 1.75 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.34 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.42 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.34 sec) agpt.inp -0.292077327941E+01 OK ( 0.73 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-2020-02-19_20-52-55/tests/Fist/regtest-3 (141 of 260) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-admm-3 (149 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135154 OK ( 0.40 sec) C4H10-qmmm-gauss-1.inp -27.99615935895865 OK ( 0.34 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.52 sec) C4H10-qmmm-gauss-3.inp -16.28646466218864 OK ( 0.97 sec) C4H10-qmmm-gauss-4.inp -14.20640099629951 OK ( 0.92 sec) C4H10-qmmm-gauss-5.inp -14.20640099629952 OK ( 0.83 sec) C4H10-qmmm-gauss-6.inp -14.20640099629963 OK ( 0.92 sec) C4H10-qmmm-gauss-7.inp -14.93841856898774 OK ( 0.93 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.49 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.56 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.21 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.08 sec) sio2-qmmm-gauss-1.inp -487.25602647620713 OK ( 1.15 sec) sio2-qmmm-gauss-2.inp -487.31898447629749 OK ( 1.09 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 0.59 sec) constr.inp -28.2314151412 OK ( 2.21 sec) C4H10-qmmm-gauss-12.inp -14.20640099629963 OK ( 0.89 sec) constr_hb_mm.inp -30.72831524242598 OK ( 1.52 sec) constr_hb_qm.inp -30.55019251857210 OK ( 1.36 sec) water_3_dist.inp -0.171314409831E+02 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-3 (144 of 260) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-3 (150 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 0.94 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.69 sec) nh3-meta-ref.inp - OK ( 0.49 sec) nh3-meta-ref2.inp - OK ( 0.11 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.61 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.73 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.77 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.80 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.76 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.78 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.59 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.09 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.27 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.23 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.28 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.25 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.09 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.28 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.27 sec) loop.inp -0.110975214201E+01 OK ( 0.31 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.20 sec) cyhex.inp 0.334467445119E-01 OK ( 0.23 sec) cycbut.inp 0.146699955633E+00 OK ( 0.18 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.12 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.12 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.14 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.12 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.61 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.28 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.45 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.33 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.28 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.20 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.68 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.69 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.14 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.13 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.55 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.73 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 0.72 sec) nh3-meta-walks_2r.inp 0.146633526511E-01 OK ( 0.65 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.12 sec) lewis.inp -25.423499443424980 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-4 (140 of 260) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gw-cubic (151 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.19 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 ( 0.18 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.20 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.19 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.17 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.17 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.20 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-excl-R (143 of 260) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-double-hybrid-1 (152 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.28 sec) He_1.inp -1.399307796698 OK ( 0.04 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.04 sec) He_4.inp -1.344280962964 OK ( 0.04 sec) He_5.inp -1.408879880907 OK ( 0.05 sec) F_1.inp -24.171954774816 OK ( 0.09 sec) F_2.inp -24.171954774816 OK ( 0.10 sec) F_3.inp -24.171954774816 OK ( 0.10 sec) F_4.inp -23.517790822115 OK ( 0.07 sec) F_5.inp -23.437623684262 OK ( 0.06 sec) U.inp -25598.253318868788 OK ( 5.46 sec) Ru.inp -15.9518066199 OK ( 2.23 sec) Ru_basis.inp -15.951806619855 OK ( 0.05 sec) Ru_conf.inp -15.9897774741 OK ( 4.20 sec) atom_1.inp -0.462506882641 OK ( 0.07 sec) atom_2.inp -0.356859139125 OK ( 0.07 sec) atom_3.inp -0.462506882641 OK ( 0.05 sec) atom_4.inp -0.146531730136 OK ( 0.07 sec) atom_5.inp -0.462506882641 OK ( 0.09 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.05 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.04 sec) atom_c5.inp -0.460470116001 OK ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.02 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046113 OK ( 0.23 sec) slater_3.inp -2.838751324071 OK ( 0.02 sec) slater_4.inp 8.063992740899 OK ( 0.04 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0638451953 OK ( 0.17 sec) slater_7.inp -2.8616551247 OK ( 0.80 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.23 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751047 OK ( 3.03 sec) C.inp -37.799871796427 OK ( 0.24 sec) C_ADMM.inp -37.758721798836 OK ( 0.33 sec) C_tpss.inp -37.801438870459 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/ATOM/regtest-2 (146 of 260) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mp2-4 (153 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.18 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.18 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.14 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.16 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.16 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.19 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.20 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-excl-G (145 of 260) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sym-3 (154 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346234312251 OK ( 6.47 sec) H2O_B2PLYP.inp -76.294872753305611 OK ( 5.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-double-hybrid-1 (152 of 260) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-6-4 (155 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615057 OK ( 1.37 sec) HeH-cdft-state-1.inp 0.048406444556 OK ( 1.69 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 1.87 sec) HeH-mixed-cdft-1.inp 509.054275708442 OK ( 0.37 sec) HeH-mixed-cdft-2.inp 509.054275708442 OK ( 0.42 sec) HeH-mixed-cdft-3.inp 544.950180203455 OK ( 0.40 sec) HeH-mixed-cdft-11.inp 616.641603573970 OK ( 0.36 sec) HeH-mixed-cdft-4.inp -2.432588089626468 OK ( 0.48 sec) HeH-mixed-cdft-5.inp -2.432588089626468 OK ( 0.55 sec) HeH-mixed-cdft-6.inp -2.438344396867016 OK ( 1.73 sec) HeH-mixed-cdft-7.inp -2.438344396867016 OK ( 1.81 sec) HeH-mixed-cdft-12.inp -2.84548287253433 OK ( 0.35 sec) HeH-mixed-cdft-8.inp 509.054275708441 OK ( 0.53 sec) HeH-mixed-cdft-9.inp -2.432588089626468 OK ( 0.68 sec) HeH-mixed-cdft-10.inp -2.438344396867015 OK ( 2.65 sec) HeH-mixed-cdft-13.inp -2.84548287253433 OK ( 0.57 sec) HeH-mixed-cdft-14.inp -2.432588089626468 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-3 (150 of 260) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/LIBTEST (156 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198120 OK ( 3.50 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522384 OK ( 2.92 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 3.49 sec) CH4-BP-CAUCHY.inp -8.07859057522384 OK ( 3.21 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 3.63 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 4.00 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003342615 OK ( 4.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-admm-3 (149 of 260) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-5-vib (157 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731290635 OK ( 5.58 sec) H2_tz2p_lri_diag.inp -1.05776908391864 OK ( 1.73 sec) H2_tz2p_lri_ot.inp -1.10263848158018 OK ( 1.71 sec) O2_opt_lribas.inp 0.0001055025 OK ( 2.21 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 1.96 sec) O2_debug_ints.inp - OK ( 1.89 sec) H2O_lri_stress.inp -17.14960221353959 OK ( 1.46 sec) H2O_lri_inv_autoselect.inp -17.14529622380580 OK ( 0.77 sec) H2O_lri_shg.inp -10.25090613732853 OK ( 1.06 sec) H2O_lri_molopt.inp -17.16068956256614 OK ( 7.45 sec) H2O_lri_ppl.inp 0.00096169 OK ( 6.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-lrigpw (147 of 260) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hfx-stress (158 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463633 OK ( 6.50 sec) H2O_ADMM_MP2.inp -17.098151921444792 OK ( 10.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mp2-4 (153 of 260) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-admm-1 (159 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664197 OK ( 0.93 sec) c8_broy.inp -43.77621008751422 OK ( 0.97 sec) c8_broy_gop.inp -44.22132785405794 OK ( 1.63 sec) c8_broy_gapw.inp -41.31719460954859 OK ( 1.63 sec) c8_broy_gapw_gop.inp -41.82739236902276 OK ( 2.99 sec) Ne_nlcc_md.inp -70.15254024270206 OK ( 3.38 sec) c8_broy_elpa.inp -43.77621008751883 OK ( 0.94 sec) Ne_GAPW_nlcc_md.inp -70.17028025545555 OK ( 2.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-6-4 (155 of 260) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sym-4 (160 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599538963152 OK ( 5.83 sec) 2H2O_dpa_2.inp -34.38594671802995 OK ( 6.26 sec) 2H2O_dpa_3.inp -34.38555816245457 OK ( 7.09 sec) 2H2O_dpa_4.inp -34.32111668390881 OK ( 6.26 sec) 2H2O_dpa_5.inp -34.38555823847786 OK ( 10.58 sec) 2H2O_dpa_6.inp -34.32111667798843 OK ( 9.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-lrigpw-2 (148 of 260) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sym-2 (161 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.12 sec) wat_freq_norot.inp 1736.710173 OK ( 0.09 sec) wat_freq_freeze.inp -37.593284 OK ( 0.10 sec) wat_mode_sel.inp - OK ( 0.09 sec) wat_mode_sel_range.inp - OK ( 0.09 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.47 sec) N3dye_geoopt.inp 0.5616272352 OK ( 11.23 sec) N3dye_vib_bfgs.inp 1503.827771 OK ( 2.08 sec) N3dye_vib_bfgs2.inp 1721.151829 OK ( 0.78 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 0.82 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.74 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.26 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.77 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-5-vib (157 of 260) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gapw-3 (162 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/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 ( 0.09 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.08 sec) c_27_CrB.inp - OK ( 0.05 sec) c_27_Cu3Sb.inp - OK ( 0.05 sec) c_27_CuSbS2.inp - OK ( 0.09 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.06 sec) c_27_FeB.inp - OK ( 0.07 sec) c_27_FeS2.inp - OK ( 0.05 sec) c_27_Ga3Pt5.inp - OK ( 0.05 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.04 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.07 sec) c_27_MgB2C2.inp - OK ( 0.14 sec) c_27_MgB4.inp - OK ( 0.11 sec) c_27_MnP.inp - OK ( 0.08 sec) c_27_MoPt2.inp - OK ( 0.05 sec) c_27_PbCl2.inp - OK ( 0.06 sec) c_27_PtSn4.inp - OK ( 0.05 sec) c_27_ReSi2.inp - OK ( 0.06 sec) c_27_Sb2O3.inp - OK ( 0.07 sec) c_27_Sb2S3.inp - OK ( 0.08 sec) c_27_sGa.inp - OK ( 0.05 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.05 sec) c_27_TiO2.inp - OK ( 0.11 sec) c_27_TiS2.inp - OK ( 0.06 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.04 sec) c_28_arsenic.inp - OK ( 0.06 sec) c_28_bPo.inp - OK ( 0.04 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.07 sec) c_28_CoU.inp - OK ( 0.07 sec) c_28_CuPt.inp - OK ( 0.07 sec) c_28_Ga4Ni.inp - OK ( 0.07 sec) c_28_NH3.inp - OK ( 0.07 sec) c_28_NiSSb.inp - OK ( 0.07 sec) c_29_Al12W.inp - OK ( 0.06 sec) c_29_aN2.inp - OK ( 0.03 sec) c_29_BC8.inp - OK ( 0.03 sec) c_29_bixbyite.inp - OK ( 0.16 sec) c_29_SC16.inp - OK ( 0.06 sec) c_29_skutterudite.inp - OK ( 0.06 sec) c_2_aPu.inp - OK ( 0.07 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.13 sec) c_31_AsCu3S4.inp - OK ( 0.07 sec) c_31_C3Pu2.inp - OK ( 0.07 sec) c_31_cl16.inp - OK ( 0.04 sec) c_31_Cu5Zn8.inp - OK ( 0.07 sec) c_31_Fe4C.inp - OK ( 0.05 sec) c_31_MgAgAs.inp - OK ( 0.10 sec) c_31_MgSnCu4.inp - OK ( 0.08 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.07 sec) c_31_zincblende.inp - OK ( 0.08 sec) c_32_Ag2O.inp - OK ( 0.08 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sym-3 (154 of 260) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sym-5 (163 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 9.61 sec) ch3.inp 2.83902802E+01 OK ( 4.54 sec) ch4-admm.inp -7.10694482E+00 OK ( 7.01 sec) h2o.inp 1.26297506E+01 OK ( 3.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hfx-stress (158 of 260) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ri-laplace-mp2 (164 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/LIBTEST test_01.inp - OK ( 5.44 sec) test_02.inp - OK ( 1.10 sec) test_pw.inp - OK ( 0.20 sec) test_pw_02.inp - OK ( 0.04 sec) test_pw_03.inp - OK ( 0.02 sec) test_pw_04.inp - OK ( 5.76 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.11 sec) test_cp_fm_gemm_02.inp - OK ( 0.12 sec) eig.inp - OK ( 0.04 sec) dbcsr_mm_blas.inp - OK ( 0.04 sec) dbcsr_multistack.inp - OK ( 0.16 sec) dbcsr_types.inp - OK ( 0.13 sec) dbcsr_blocks_01.inp 20978908949.261909 OK ( 0.23 sec) dbcsr_blocks_02.inp 21229174127.238155 OK ( 0.25 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.20 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.19 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.19 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.12 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 ( 0.12 sec) dbcsr_io_1.inp - OK ( 0.07 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.60 sec) test_eri_mme_accuracy.inp - OK ( 1.08 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.23 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.02 sec) test_eri_mme_performance.inp - OK ( 2.41 sec) test_minimax.inp - OK ( 0.71 sec) test_shg_integrals_01.inp - OK ( 1.71 sec) test_shg_integrals_02.inp - OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/LIBTEST (156 of 260) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-pexsi (165 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gapw-3 CO.inp -113.27555193628866 OK ( 2.35 sec) CO_xastpxhh.inp -103.60211898341178 OK ( 6.19 sec) CO_xastpval.inp -113.27555193676112 OK ( 0.48 sec) CO_xastpxhh_loclist.inp -89.94440214385469 OK ( 1.10 sec) CO_xes_core1homo0.inp -112.77416154443725 OK ( 2.98 sec) CO_xes_core0.5.inp -103.51266887220295 OK ( 5.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gapw-3 (162 of 260) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sym-1 (166 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289282 OK ( 5.38 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289283 OK ( 4.97 sec) CH3-BP-NONE.inp -7.36784986949247 OK ( 4.49 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 4.93 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636704039 OK ( 4.32 sec) CH3-BP-NO_CORR_GAPW.inp -38.83876742761646 OK ( 6.98 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 5.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-admm-1 (159 of 260) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-rpa-cubic-scaling (167 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.04 sec) c_17_sCrFe.inp - OK ( 0.20 sec) c_17_SeTl.inp - OK ( 0.05 sec) c_17_Si2U3.inp - OK ( 0.05 sec) c_17_SiU3.inp - OK ( 0.05 sec) c_17_TCC.inp - OK ( 0.05 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.07 sec) c_17_zircon.inp - OK ( 0.06 sec) c_1_AsKSe2.inp - OK ( 0.06 sec) c_1_FeS2.inp - OK ( 0.06 sec) c_21_bainite.inp - OK ( 0.05 sec) c_21_bquartz.inp - OK ( 0.06 sec) c_21_CrSi2.inp - OK ( 0.04 sec) c_21_Mg2Ni.inp - OK ( 0.06 sec) c_22_Al5C3N.inp - OK ( 0.09 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.05 sec) c_22_moissanite6.inp - OK ( 0.06 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.05 sec) c_23_Fe2P.inp - OK ( 0.05 sec) c_23_KAgCN2.inp - OK ( 0.09 sec) c_24_aLa.inp - OK ( 0.03 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 ( 0.03 sec) c_24_CaCu5.inp - OK ( 0.05 sec) c_24_CaIn2.inp - OK ( 0.03 sec) c_24_CMo.inp - OK ( 0.07 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.04 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.06 sec) c_24_graphite.inp - OK ( 0.03 sec) c_24_hcpA3.inp - OK ( 0.02 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.05 sec) c_24_lavesC14.inp - OK ( 0.05 sec) c_24_lavesC36.inp - OK ( 0.07 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.07 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 ( 0.05 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.06 sec) c_24_W2B5.inp - OK ( 0.07 sec) c_25_AgAuSe.inp - OK ( 0.06 sec) c_25_AlPS4.inp - OK ( 0.07 sec) c_25_BaS3.inp - OK ( 0.04 sec) c_27_aIrV.inp - OK ( 0.06 sec) c_27_aNp.inp - OK ( 0.06 sec) c_27_aS.inp - OK ( 0.09 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.16 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sym-2 (161 of 260) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-4-3 (168 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.20 sec) c_32_B6Cu.inp - OK ( 0.08 sec) c_32_BaHg11.inp - OK ( 0.13 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.14 sec) c_32_Ca33Ge.inp - OK ( 0.18 sec) c_32_Ca7Ge.inp - OK ( 0.19 sec) c_32_causterite.inp - OK ( 0.14 sec) c_32_cferrite.inp - OK ( 0.48 sec) c_32_Cr23C6.inp - OK ( 0.36 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.04 sec) c_32_Cu2Mg.inp - OK ( 0.13 sec) c_32_Cu3Au.inp - OK ( 0.07 sec) c_32_diamond.inp - OK ( 0.11 sec) c_32_F3W3C.inp - OK ( 0.32 sec) c_32_fcc.inp - OK ( 0.16 sec) c_32_ferrite.inp - OK ( 0.16 sec) c_32_fluorite.inp - OK ( 0.21 sec) c_32_Ga4Ni3.inp - OK ( 0.20 sec) c_32_hausterite.inp - OK ( 0.14 sec) c_32_Heusler.inp - OK ( 0.25 sec) c_32_hferrite16.inp - OK ( 0.14 sec) c_32_hferrite54.inp - OK ( 0.20 sec) c_32_La2O3.inp - OK ( 0.09 sec) c_32_NaCl.inp - OK ( 0.16 sec) c_32_NbO.inp - OK ( 0.07 sec) c_32_NiTi2.inp - OK ( 0.14 sec) c_32_Pt3O4.inp - OK ( 0.06 sec) c_32_Sb2Tl7.inp - OK ( 0.09 sec) c_32_Si34.inp - OK ( 0.15 sec) c_32_Si46.inp - OK ( 0.12 sec) c_32_spinel.inp - OK ( 0.21 sec) c_32_UB12.inp - OK ( 0.20 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.05 sec) c_5_AgAuTe4.inp - OK ( 0.07 sec) c_5_AlCl3.inp - OK ( 0.05 sec) c_5_AsCu3S4.inp - OK ( 0.07 sec) c_5_aSe.inp - OK ( 0.09 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.10 sec) c_5_Au5Mn2.inp - OK ( 0.05 sec) c_5_AuTe2.inp - OK ( 0.07 sec) c_5_B2Pd5.inp - OK ( 0.06 sec) c_5_bSe.inp - OK ( 0.05 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.06 sec) c_5_CuO.inp - OK ( 0.05 sec) c_5_FeCaSi2O6.inp - OK ( 0.10 sec) c_5_GeS2.inp - OK ( 0.06 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.06 sec) c_5_NiTi.inp - OK ( 0.04 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.25 sec) c_5_PdSn2.inp - OK ( 0.04 sec) c_5_Pu.inp - OK ( 0.05 sec) c_5_ZrO2.inp - OK ( 0.05 sec) c_7_AgZn.inp - OK ( 0.06 sec) c_7_BiI3.inp - OK ( 0.05 sec) c_7_cubane.inp - OK ( 0.07 sec) c_7_FeTiO3.inp - OK ( 0.06 sec) c_7_PdAl.inp - OK ( 0.13 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sym-4 (160 of 260) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-1-2 (169 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483370 OK ( 5.57 sec) RI_laplace_MP2_CH3.inp -7.261764758834906 OK ( 6.42 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493404 OK ( 6.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ri-laplace-mp2 (164 of 260) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-1-3 (170 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.06 sec) c_8_Fe2P.inp - OK ( 0.07 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.05 sec) c_9_LiNbO3.inp - OK ( 0.07 sec) c_9_moissanite.inp - OK ( 0.06 sec) c_9_NiS.inp - OK ( 0.05 sec) c_s24_CrCl3.inp - OK ( 0.08 sec) G_C1.inp - OK ( 0.04 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.03 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.01 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.03 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.03 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.03 sec) G_C7h.inp - OK ( 0.03 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.03 sec) G_C8h.inp - OK ( 0.03 sec) G_C8.inp - OK ( 0.03 sec) G_C8v.inp - OK ( 0.03 sec) G_Ci.inp - OK ( 0.05 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 ( 0.02 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.03 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.03 sec) G_D5h.inp - OK ( 0.05 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 ( 0.03 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 ( 0.03 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.03 sec) G_I.inp - OK ( 0.04 sec) G_Kh.inp - OK ( 0.02 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.04 sec) G_S8.inp - OK ( 0.04 sec) G_Td.inp - OK ( 0.02 sec) G_Th.inp - OK ( 0.03 sec) G_T.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sym-5 (163 of 260) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-rtp-2 (171 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 1.34 sec) HeH-cdft-newton-fd1.inp -2.432124886499429 OK ( 4.60 sec) HeH-cdft-md-newton-1-1.inp -2.438122049139657 OK ( 2.51 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661486558 OK ( 2.63 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661486560 OK ( 2.82 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301727 OK ( 3.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-4-3 (168 of 260) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-6-3 (172 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 5.30 sec) evGW_H2O_PBE0_trunc_Clenshaw.inp -17.033765982500352 OK ( 20.82 sec) scGW0_H2O_PBE0_trunc_Clenshaw.inp -17.035007998024373 OK ( 24.15 sec) scGW0_H2O_PBE0_trunc_minimax.inp -17.108489005365108 OK ( 5.70 sec) G0W0_H2O_PBE_periodic.inp 16.42 OK ( 10.90 sec) G0W0_OH_PBE.inp 11.65 OK ( 7.37 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 2.06 sec) G0W0_OH_PBE_svd.inp 11.65 OK ( 7.03 sec) G0W0_H2O_PBE0_trunc_Clenshaw.inp 15.91 OK ( 9.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gw-cubic (151 of 260) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-15 (173 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.06 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.04 sec) c_10_bB.inp - OK ( 0.44 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.04 sec) c_10_CaC6.inp - OK ( 0.05 sec) c_10_caswellsiverite.inp - OK ( 0.06 sec) c_10_Fe7W6.inp - OK ( 0.07 sec) c_10_H3Ho.inp - OK ( 0.08 sec) c_10_hgraphite.inp - OK ( 0.02 sec) c_10_LiNbO3.inp - OK ( 0.07 sec) c_10_Mo2B5.inp - OK ( 0.07 sec) c_10_omega.inp - OK ( 0.04 sec) c_10_WC.inp - OK ( 0.07 sec) c_12_Al2CdS4.inp - OK ( 0.05 sec) c_12_BPO4.inp - OK ( 0.06 sec) c_13_MoNi4.inp - OK ( 0.06 sec) c_13_PdS.inp - OK ( 0.07 sec) c_13_Te4Ti5.inp - OK ( 0.04 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.11 sec) c_14_ST12.inp - OK ( 0.04 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.07 sec) c_15_PZT.inp - OK ( 0.06 sec) c_15_stannite.inp - OK ( 0.09 sec) c_17_Al2Cu.inp - OK ( 0.05 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.05 sec) c_17_Al4Ba.inp - OK ( 0.05 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.10 sec) c_17_AuCu.inp - OK ( 0.05 sec) c_17_B50.inp - OK ( 0.25 sec) c_17_bBeO.inp - OK ( 0.05 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.06 sec) c_17_Cu2Sb.inp - OK ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.05 sec) c_17_Ga2Hf.inp - OK ( 0.05 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.06 sec) c_17_In2S3.inp - OK ( 0.09 sec) c_17_In.inp - OK ( 0.04 sec) c_17_Ir3Si.inp - OK ( 0.06 sec) c_17_Mn12Th.inp - OK ( 0.06 sec) c_17_Mn3O4.inp - OK ( 0.07 sec) c_17_MoB.inp - OK ( 0.05 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.03 sec) c_17_NbNi8.inp - OK ( 0.07 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sym-1 (166 of 260) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hybrid-2 (174 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 0.67 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 0.69 sec) water_3_dist.inp -0.146090953012E-03 OK ( 0.62 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.18 sec) water_hbonds_dist.inp 0.757996144599E-04 OK ( 0.67 sec) ethene.inp 0.300193181240E-02 OK ( 0.37 sec) butane.inp 0.465913117368E-01 OK ( 0.94 sec) deca_ala.inp -0.103615090453E+01 OK ( 1.94 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.32 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.51 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.40 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.26 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.29 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.26 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.27 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.12 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.27 sec) h2po4.inp -0.793833783008E+01 OK ( 0.48 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.28 sec) multi_frag.inp -0.417322869047E+01 OK ( 2.79 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 1.82 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.12 sec) water_intern.inp 0.326709021725E-02 OK ( 0.06 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.10 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.09 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-1-2 (169 of 260) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dm-ls-scf-2 (175 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.31 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.51 sec) H+.inp 0.016349647995117 OK ( 0.32 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.17 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896628 OK ( 0.04 sec) multipole_charge_check.inp -15.287641646632419 OK ( 0.04 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.02 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 ( 0.03 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603410 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.88 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.11 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.33 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717490 OK ( 2.23 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.56 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.69 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 3.17 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104959 OK ( 2.42 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.21 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.25 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-1-3 (170 of 260) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-4-2 (176 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148541551 OK ( 2.13 sec) si8_lsd_broy_wc_list.inp 992.1692766618 OK ( 2.14 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503065 OK ( 2.43 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 2.05 sec) c8_kerker.inp -44.11857062837849 OK ( 0.53 sec) c8_pmix.inp -43.56688833744323 OK ( 0.51 sec) c8_pmix_gapw.inp -41.11266625407766 OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-6-3 (172 of 260) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/DFTB/regtest-nonscc (177 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.08 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.52 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.21 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.07 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 1.10 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.11 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.53 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.09 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.35 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.55 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 2.05 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 1.83 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 2.09 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 0.87 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467676 OK ( 2.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-rtp-2 (171 of 260) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-2 (178 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733576721442 OK ( 7.79 sec) test_pexsi.inp -103.006481136692685 OK ( 4.22 sec) test_entropic_pexsi.inp -31.161826985155898 OK ( 12.98 sec) rho_mixing_pexsi.inp -43.839713739195560 OK ( 21.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-pexsi (165 of 260) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest-4 (179 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581142 OK ( 2.37 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728224 OK ( 3.05 sec) CH3-hybrid-handh-lsd.inp -39.50416074421297 OK ( 3.08 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535488 OK ( 2.62 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303137 OK ( 2.69 sec) NE-hybrid-HSE03-lda.inp -128.91384797314001 OK ( 2.78 sec) NE-hybrid-HSE06-lda.inp -128.80112152310465 OK ( 2.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hybrid-2 (174 of 260) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nmr-5 (180 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.32 sec) HeH-cdft-newton-fd1backward.inp -2.80099069907677 OK ( 1.30 sec) HeH-cdft-newton-fd2.inp -2.71319437005531 OK ( 1.48 sec) HeH-cdft-newton-fd1central.inp -2.76357592459456 OK ( 1.45 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852580217060 OK ( 3.98 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516491 OK ( 0.98 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831980210 OK ( 4.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-4-2 (176 of 260) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-shell-pol (181 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 0.40 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 1.38 sec) ace_ala_nme_pm6_02.inp -67.527159993653186 OK ( 1.30 sec) ace_ala_nme_pm6_03.inp -67.527159993653186 OK ( 1.37 sec) ace_ala_nme_pm6_04.inp -67.527160019356870 OK ( 0.98 sec) ace_ala_nme_pm6_05.inp -67.527160019356870 OK ( 0.98 sec) ace_ala_nme_pm6_06.inp -67.527160019356870 OK ( 1.04 sec) ace_ala_nme_pm6_07.inp -67.527159822622707 OK ( 1.48 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 1.49 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 1.72 sec) ace_ala_nme_pm6_10.inp -67.527164714464789 OK ( 1.07 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 1.10 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 1.02 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.27 sec) H2O-32-dftb-ls-5.inp -65.156508922082011 OK ( 0.42 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dm-ls-scf-2 (175 of 260) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-stress (182 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.06 sec) ch2o-2.inp -5.82159061359820 OK ( 0.13 sec) ch2o-3.inp -5.81373413468792 OK ( 0.13 sec) ch2o-r.inp -5.81373413468792 OK ( 0.17 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969308 OK ( 0.13 sec) h2o-32_1.inp -131.08636939008778 OK ( 0.43 sec) h2o-32_2.inp -131.07999691054360 OK ( 0.45 sec) h2o-32_3.inp -131.07520911566408 OK ( 0.32 sec) h2o-32_4.inp -131.07520911521178 OK ( 2.10 sec) MoS.inp -2.99616182900092 OK ( 0.28 sec) n2.inp -4.86560729572790 OK ( 0.79 sec) s2.inp -4.83731808711857 OK ( 0.24 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.09 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.27 sec) h2o-32_atprop.inp -131.08636939008778 OK ( 0.48 sec) co2_1.inp -8.55586246566686 OK ( 0.12 sec) co2_2.inp -8.55586246566686 OK ( 0.07 sec) co2_3.inp -8.55586246566686 OK ( 0.09 sec) si_kp1.inp -10.06358203475393 OK ( 1.02 sec) si_kp2.inp - OK ( 6.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/DFTB/regtest-nonscc (177 of 260) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hirshfeld (183 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.31 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.29 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.30 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.37 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.33 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.34 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.28 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.29 sec) fixed_points.inp 17.200199874623529 OK ( 0.01 sec) mtd_test0.inp -0.752844452861E-02 OK ( 5.45 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 5.44 sec) mtd_test0_cuthill.inp -0.876148635052E-02 OK ( 6.12 sec) mtd_test0_hillslow.inp -0.975271933343E-02 OK ( 5.34 sec) mtd_test0_cuthillslow.inp -0.980794744889E-02 OK ( 6.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-15 (173 of 260) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-image (184 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429765912 OK ( 5.16 sec) input_shell.inp -178.836492433292932 OK ( 5.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-shell-pol (181 of 260) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/NEB/regtest-4 (185 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.27 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.28 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.25 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.07 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.12 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.08 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.10 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.10 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.23 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.10 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.25 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.09 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.09 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.24 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.45 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.50 sec) sod.inp 0.119421504330E+02 OK ( 0.27 sec) sod2.inp 0.119421504330E+02 OK ( 0.27 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.73 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.66 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.36 sec) H2O-ST_debug.inp 0.0000019785 OK ( 2.19 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.31 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.30 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 2.21 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 2.92 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-2 (178 of 260) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-meta (186 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest-4 4ring1.inp -596.99320469097688 OK ( 2.40 sec) 4ring2.inp -596.99253704889747 OK ( 2.52 sec) 5ring1.inp -747.21035426294327 OK ( 2.34 sec) 5ring2.inp -747.21035426294293 OK ( 2.37 sec) 5ring3.inp -747.20965558443504 OK ( 2.19 sec) 6ring1.inp -896.90110401255663 OK ( 2.45 sec) 6ring2.inp -896.90118006226896 OK ( 2.47 sec) 6ring3.inp -896.90058084917530 OK ( 2.44 sec) 6ring4.inp -896.90057395787130 OK ( 4.33 sec) 6ring5.inp -896.90289382793264 OK ( 2.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest-4 (179 of 260) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mp2-2 (187 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160043260993930 OK ( 3.30 sec) Cubic_RPA_H2O_check_filtering.inp -17.160043260992644 OK ( 3.20 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957883311 OK ( 3.05 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935990805 OK ( 2.37 sec) Cubic_RPA_CH3.inp -7.415769100925384 OK ( 4.51 sec) Cubic_RPA_H2O_standard_svd.inp -17.160037457342835 OK ( 3.20 sec) Cubic_RPA_H2O_trunc.inp -17.160104846594677 OK ( 4.19 sec) RPA_kpoints_H2O.inp -17.384611910789079 OK ( 16.10 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.384611923796466 OK ( 19.61 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384614969128826 OK ( 8.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-rpa-cubic-scaling (167 of 260) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ot-refine-2 (188 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 1.32 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 2.31 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 2.23 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 5.08 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-stress (182 of 260) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-2-1 (189 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.02 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.32 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.91 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 7.28 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 6.68 sec) o2-gapw-uks-4.inp 0.766189E+03 OK ( 4.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nmr-5 (180 of 260) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dft-vdw-corr-1 (190 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576939 OK ( 0.31 sec) htest_2.inp -17.14603641576939 OK ( 0.36 sec) htest_3.inp -17.14603641576939 OK ( 0.57 sec) htest_4.inp -17.14603641576940 OK ( 0.50 sec) htest_5.inp -17.14603641576940 OK ( 0.47 sec) htest_6.inp -17.14603641576939 OK ( 0.48 sec) htest_7.inp -17.13771713040773 OK ( 0.38 sec) htest_8.inp -17.13771713040774 OK ( 0.42 sec) htest_9.inp -17.13771713040774 OK ( 0.48 sec) hlsd_1.inp -16.81101156919301 OK ( 0.58 sec) hlsd_2.inp -16.81101156919300 OK ( 0.73 sec) hlsd_3.inp -16.81101156919300 OK ( 0.69 sec) hlsd_4.inp -16.81101156919300 OK ( 0.59 sec) hlsd_5.inp -16.81101156919300 OK ( 0.69 sec) hlsd_6.inp -16.80070757657565 OK ( 0.77 sec) hlsd_7.inp -16.80070757657565 OK ( 0.78 sec) hlsd_8.inp -16.80070757657564 OK ( 0.80 sec) hlsd_9.inp -16.80070757657566 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hirshfeld (183 of 260) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/DFTB/regtest (191 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 12.44 sec) acid_water_meta.inp -79.84585655592817 OK ( 2.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-meta (186 of 260) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/xTB/regtest (192 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 4.52 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 3.48 sec) Cu-H2-qmmm-image-2.inp -1.15440438006383 OK ( 3.24 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 5.06 sec) Cu-H2-qmmm-image-4.inp -1.11520145054303 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-image (184 of 260) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-9 (193 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260892 OK ( 2.45 sec) 2gly_IT-NEB-CV.inp -1.78745287532156 OK ( 3.44 sec) 2gly_IT-NEB-CV-res.inp -1.79824935466702 OK ( 1.18 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294993727 OK ( 4.78 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84509766377073 OK ( 3.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/NEB/regtest-4 (185 of 260) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-gapw (194 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 2.90 sec) H2-vib_tc.inp -5.75138548 OK ( 2.67 sec) H2O-2.inp -17.14619644954590 OK ( 0.80 sec) H2O-3.inp -17.14553123459408 OK ( 0.72 sec) H2O-4.inp -17.14677584574921 OK ( 0.75 sec) ZrO.inp -62.20520122489680 OK ( 0.47 sec) Ar-12.inp -21.04251999575907 OK ( 0.61 sec) Ar-13.inp -21.12624107439710 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-2-1 (189 of 260) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-4-1 (195 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482262 OK ( 9.24 sec) H2O-02.inp -17.157097357547691 OK ( 8.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mp2-2 (187 of 260) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-4 (196 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 0.28 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.28 sec) h2o_ot_lwdn_1.inp -17.09607220195586 OK ( 0.28 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.31 sec) o2_ot_chol_1.inp -31.70785812512160 OK ( 0.38 sec) o2_ot_chol_diis_1.inp -31.82229826057908 OK ( 0.43 sec) o2_ot_lwdn_1.inp -31.70373819277020 OK ( 0.39 sec) o2_ot_lwdn_diis_1.inp -31.81621403028392 OK ( 0.46 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 0.14 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.13 sec) h2o_ot_precond_5.inp -15.99918948158304 OK ( 0.15 sec) h2o_ot_precond_6.inp -15.99918948158304 OK ( 0.19 sec) h2o_ot_precond_7.inp -15.97103079410609 OK ( 0.16 sec) h2o_ot_precond_8.inp -15.97103079410608 OK ( 0.18 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.22 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.16 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.21 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.21 sec) no_ot_precond_5.inp -24.52785846603322 OK ( 0.26 sec) no_ot_precond_6.inp -24.52785846603323 OK ( 0.24 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.26 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.26 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 0.26 sec) no_ot_precond_11.inp -24.51330398784121 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ot-refine-2 (188 of 260) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/TMC/regtest (197 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052093706 OK ( 1.85 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.21 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.10 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.11 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.02 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.31 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.20 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.33 sec) dftd3src1.inp -0.02610167828267 OK ( 3.00 sec) dftd3src2.inp -0.01190472609911 OK ( 7.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dft-vdw-corr-1 (190 of 260) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-1-1 (198 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.14 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.10 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.14 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.13 sec) epc_1.inp -4.07357205844602 OK ( 0.12 sec) epc_2.inp -4.07355023693330 OK ( 0.11 sec) epc_3.inp -4.10500910796087 OK ( 0.14 sec) epc_4.inp -4.07358020377115 OK ( 0.18 sec) fdeb_1.inp - OK ( 1.35 sec) fdeb_2.inp - OK ( 1.30 sec) fdeb_3.inp - OK ( 1.21 sec) fdeb_4.inp - OK ( 1.37 sec) fdeb_5.inp - OK ( 1.04 sec) fdeb_6.inp - OK ( 1.58 sec) fdeb_7.inp - OK ( 1.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/DFTB/regtest (191 of 260) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-chi-1 (199 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728121 OK ( 1.49 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 1.69 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475010 OK ( 5.77 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 5.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-gapw (194 of 260) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.47 sec) HeH-cdft-secant.inp -2.43380161366947 OK ( 1.88 sec) HeH-cdft-broyden-bt1.inp -2.43247404298077 OK ( 3.26 sec) HeH-cdft-broyden-bt2.inp -2.43226496743051 OK ( 3.17 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270786048250 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-4-1 (195 of 260) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-14 (200 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-10 (201 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.02 sec) TMC_1pot_H2ONH4.inp 0.20328768924022111 OK ( 0.11 sec) TMC_prot_reorder.inp 4.7761910846989508 OK ( 0.71 sec) TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.18 sec) TMC_PT.inp 0.55029051152245523 OK ( 0.13 sec) TMC_NPT.inp 4.4183527090890644 OK ( 0.22 sec) TMC_NPT_2pot.inp 4.7682876287348099 OK ( 0.68 sec) TMC_NPT_2pot_2.inp 4.7658426157334670 OK ( 0.66 sec) TMC_NPT_2pot_PT.inp 4.7855708318741756 OK ( 0.36 sec) TMC_sub_box.inp - OK ( 0.57 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.06 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/TMC/regtest (197 of 260) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ot-refine (202 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.23 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.25 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.20 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.19 sec) epc_1.inp -5.77019903377017 OK ( 0.25 sec) epc_2.inp -5.77017237051011 OK ( 0.18 sec) epc_3.inp -5.77019903377017 OK ( 0.28 sec) epc_4.inp -5.77021119370205 OK ( 0.27 sec) fdeb_1.inp - OK ( 1.47 sec) fdeb_2.inp - OK ( 1.30 sec) fdeb_3.inp - OK ( 1.31 sec) fdeb_4.inp - OK ( 1.69 sec) fdeb_5.inp - OK ( 1.20 sec) fdeb_6.inp - OK ( 1.61 sec) fdeb_7.inp - OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/xTB/regtest (192 of 260) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-1 (203 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 1.93 sec) crys_per_qmmm_anal.inp -0.03306937241442 OK ( 1.88 sec) crys_per_qmmm_spln.inp -0.03306936676764 OK ( 2.13 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.17 sec) acn-qmmm-re.inp -14.78512402427493 OK ( 0.62 sec) acn-conn-1.inp -291.98859621222192 OK ( 1.93 sec) wat_nacl.inp -16.691503876219254 OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-4 (196 of 260) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/SE/regtest_2 (204 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566520 OK ( 11.27 sec) C2H4_GRRM.inp -13.92453880691060 OK ( 0.28 sec) h2o_GRRM.inp 1465.664690 OK ( 1.77 sec) C2H4_frozen_GRRM.inp -13.92453880691059 OK ( 0.31 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 1.44 sec) C2H4_SCINE.inp -13.13721155237901 OK ( 0.42 sec) h2o_SCINE.inp 1465.664690 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gpw-9 (193 of 260) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mp2-1 (205 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.21 sec) pot_input.inp 0.427871243040E-01 OK ( 0.07 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.07 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.07 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.06 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.08 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.06 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.07 sec) gmax.inp -0.108299222629E+01 OK ( 0.09 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.10 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.78 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.98 sec) argon.inp -0.211229963864E+00 OK ( 0.66 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.73 sec) water_1.inp 0.374760458659E-02 OK ( 0.98 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.16 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.16 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.15 sec) water_2.inp 0.268336530288E-02 OK ( 0.79 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-1-1 (198 of 260) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gapw-2 (206 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622524 OK ( 0.58 sec) h2o_ot_refine_2.inp -17.09533893326598 OK ( 0.58 sec) h2o_ot_refine_diis_1.inp -17.16034285285234 OK ( 0.69 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 0.62 sec) o2_ot_refine_1.inp -31.50322326962441 OK ( 1.03 sec) o2_ot_refine_2.inp -31.29867256671143 OK ( 1.06 sec) o2_ot_refine_diis_1.inp -31.68975974949590 OK ( 1.28 sec) o2_ot_refine_diis_2.inp -31.26277230138734 OK ( 1.10 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 0.90 sec) o2_ot_refine_roks.inp -31.23722653728601 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ot-refine (202 of 260) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-2-erf (207 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 1.30 sec) water-cdft-1.inp 7.980507208154 OK ( 0.32 sec) water-cdft-2.inp 7.980507208154 OK ( 0.35 sec) water-cdft-3.inp 7.980507208154 OK ( 0.39 sec) water-cdft-4.inp 7.980507208154 OK ( 0.33 sec) water-cdft-5.inp 7.980507208154 OK ( 0.39 sec) water-cdft-6.inp 7.980507208154 OK ( 0.38 sec) water-cdft-9.inp 9.993315307080 OK ( 3.71 sec) water-cdft-7.inp 7.895327942825 OK ( 0.32 sec) water-cdft-8.inp 7.980463707323 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-1 (203 of 260) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-md-lgvregion (208 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.08 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.02 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 4.93 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 5.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-chi-1 (199 of 260) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-2-swave (209 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012453 OK ( 5.39 sec) Li.inp -7.442887463667669 OK ( 6.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mp2-1 (205 of 260) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-8 (210 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.68 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.95 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.92 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.95 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.94 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 1.30 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 ( 0.04 sec) imp_test_22.inp 0.804574647188983 OK ( 0.04 sec) opbend_test.inp 3.691532536434223 OK ( 0.04 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.04 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.03 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.03 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.02 sec) ignore.inp -0.911636536623E-06 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-14 (200 of 260) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-2 (211 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/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 ( 0.12 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.15 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.14 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.19 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.14 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.47 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.47 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.60 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.58 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.18 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.16 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.21 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.16 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.70 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.84 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-10 (201 of 260) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-almo-eda (212 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.69 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.84 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.73 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.80 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.58 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.83 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.65 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.84 sec) Si_tersoff_qmmm.inp -3418.06809308966194 OK ( 3.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/SE/regtest_2 (204 of 260) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-gauss (213 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 1.07 sec) NO2-ROKS.inp -203.77833570926919 OK ( 1.98 sec) C-levelshift.inp -37.44694658478092 OK ( 1.08 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 3.07 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-gapw-2 (206 of 260) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest-3-3 (214 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641197 OK ( 8.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-almo-eda (212 of 260) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-epr-2 (215 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 1.01 sec) langevin_regions-2.inp -34.29677997265436 OK ( 1.03 sec) langevin_regions-3.inp -34.28350376127470 OK ( 1.04 sec) langevin_regions-4.inp -34.28727275621166 OK ( 1.09 sec) langevin_regions-5.inp -34.36743837328400 OK ( 1.67 sec) langevin_regions-6.inp -34.36335765695709 OK ( 1.61 sec) langevin_regions-7.inp -34.37404052082773 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-md-lgvregion (208 of 260) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796691 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633920 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165066 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555360 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093564 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-2-erf (207 of 260) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ot-1-vib (216 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-elpa-qr (217 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743673 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491835 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-2-swave (209 of 260) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-all-electron (218 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.02 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.02 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.03 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.02 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 ( 0.04 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 ( 0.02 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.03 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 ( 0.02 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 ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-gauss (213 of 260) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615058 OK ( 1.39 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.41 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.44 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.34 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.43 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.34 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.42 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.43 sec) HeH-cdft-5.inp 0.1451730893002 OK ( 0.69 sec) HeH-cdft-6.inp 0.1451730893002 OK ( 0.71 sec) HeH-cdft-7.inp 0.1451730893002 OK ( 0.67 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.34 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-2 (211 of 260) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hybrid-1 (219 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/FARMING/regtest-1 (220 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 1.95 sec) G87_2.inp -0.145433971013E+01 OK ( 1.99 sec) G96.inp -0.136974966200E+01 OK ( 1.96 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 1.96 sec) water.inp -0.217671791223E-04 OK ( 0.91 sec) water_vel.inp 0.326955141887E-03 OK ( 0.92 sec) water_2.inp 0.210987116850E-02 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-8 (210 of 260) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/TMC/regtest_ana_post_proc (221 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048520094 OK ( 1.70 sec) si128-elpa-qr.inp 0.24150048520094 OK ( 1.80 sec) si128-elpa-qr-unsafe.inp 0.24150048520094 OK ( 1.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-elpa-qr (217 of 260) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/FE/regtest-1 (222 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.31 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 - OK ( 0.09 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.06 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.13 sec) TMC_ana_extend_trajectory.inp - OK ( 0.37 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/TMC/regtest_ana_post_proc (221 of 260) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-9 (223 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.30 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 1.63 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 3.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-all-electron (218 of 260) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ot-refine-3 (224 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.66 sec) farming-2.inp - OK ( 0.80 sec) farming-3.inp - OK ( 0.31 sec) farming-4.inp - OK ( 0.73 sec) farming-5.inp - OK ( 0.63 sec) farming-6.inp - OK ( 0.29 sec) farming-7.inp - OK ( 0.63 sec) farming-8.inp - OK ( 0.61 sec) farming-9.inp - OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/FARMING/regtest-1 (220 of 260) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-11 (225 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881213 OK ( 2.07 sec) wfn_ex2.inp -636.12635360967352 OK ( 1.96 sec) wfn_ex3.inp -636.12635356502892 OK ( 2.08 sec) wfn_ex4.inp -636.12635359100113 OK ( 2.45 sec) H2O-4.inp -636.04298707893065 OK ( 3.65 sec) LiH.inp 1.045281E+01 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest-3-3 (214 of 260) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-as (226 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088572 OK ( 2.03 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104153 OK ( 2.15 sec) H2O-hybrid-pbe0.inp -76.31995335312666 OK ( 2.11 sec) H2O-hybrid-b3lyp.inp -76.37338940401852 OK ( 2.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-hybrid-1 (219 of 260) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-rtp-1 (227 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 7.51 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.26 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-epr-2 (215 of 260) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-13 (228 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 2.28 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 2.65 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 2.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/FE/regtest-1 (222 of 260) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nmr-3 (229 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.19 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.39 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.22 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.26 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.17 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.26 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-9 (223 of 260) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/NEB/regtest-2 (230 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681653 OK ( 0.34 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 0.44 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231911 OK ( 0.68 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231907 OK ( 0.62 sec) h2o_ot_refine_3.inp -17.08884672062652 OK ( 0.30 sec) h2o_ot_refine_4.inp -17.11857283462034 OK ( 0.28 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 0.44 sec) o2_ot_refine_4.inp -31.58768162894825 OK ( 0.41 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.17 sec) h2o_ot_precond_2.inp -16.06790080245653 OK ( 0.17 sec) h2o_ot_precond_3.inp -16.02559849773783 OK ( 0.16 sec) h2o_ot_precond_4.inp -15.85782186381702 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ot-refine-3 (224 of 260) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-3-1 (231 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.13 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.12 sec) vib-mixed.inp 2160.694012 OK ( 2.70 sec) dip-mixed.inp -17.248506334900590 OK ( 0.83 sec) vib-int-mixed.inp 2284.491113 OK ( 11.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ot-1-vib (216 of 260) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mom-1 (232 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 1.25 sec) be.inp -14.49107600944465 OK ( 5.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-as (226 of 260) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/NEB/regtest-1 (233 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/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 ( 0.18 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.23 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.19 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.21 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.25 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.25 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.25 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.18 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-11 (225 of 260) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-pao-3 (234 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 3.94 sec) check_ex_14.inp 0.005020140884419 OK ( 0.09 sec) test_ex_14.inp 0.005020140884419 OK ( 0.08 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.04 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-13 (228 of 260) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/optimize_input/regtest-1 (235 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.36 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.70 sec) H2-rtp.inp -0.90223968349591 OK ( 1.18 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.19 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.88 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-rtp-1 (227 of 260) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-spin-spin-1 (236 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 3.76 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.28 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nmr-3 (229 of 260) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-properties/resp (237 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.09 sec) driver.inp 0.1072347063760515E+03 OK ( 0.34 sec) driver-restart.inp 0.1076965059321605E+03 OK ( 0.66 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/optimize_input/regtest-1 (235 of 260) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nmr-2 (238 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153458 OK ( 0.58 sec) He_pao_initguess_exp.inp -2.888972913350902 OK ( 0.36 sec) He_pao_initguess_fock.inp -2.888972913350902 OK ( 0.35 sec) He_pao_initguess_rotinv.inp -2.888972913350902 OK ( 0.39 sec) He_pao_initguess_gth.inp -2.888972913350902 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-pao-3 (234 of 260) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest-3-1 (239 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 0.97 sec) 2gly_DIIS-NEB.inp -2.62726002521105 OK ( 0.93 sec) 2gly_DIIS-SD-NEB.inp -0.92697352471837 OK ( 0.70 sec) 2gly_DIIS-SD-2.inp -1.06490775360932 OK ( 0.87 sec) 2gly_DIIS-DNEB.inp -1.91989337360657 OK ( 1.04 sec) 2gly_DIIS-SM.inp 1.75820641299355 OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/NEB/regtest-2 (230 of 260) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-field (240 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568774830 OK ( 1.03 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 1.05 sec) 2gly_EB-NEB.inp 49.27319370383506 OK ( 0.92 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/NEB/regtest-1 (233 of 260) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/FE/regtest-3 (241 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.26 sec) HeH-cdft-state-1.inp 0.048406444556 OK ( 1.69 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 1.86 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573969 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-cdft-3-1 (231 of 260) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-optbas (242 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416963 OK ( 0.61 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 0.57 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 0.68 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.62 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 0.72 sec) h2o_pbe_mom_t2.inp -16.87080862223539 OK ( 0.57 sec) h2o_pbe_mom_t3.inp -16.82720533369756 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-mom-1 (232 of 260) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-elpa (243 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-elpa H2O-6.inp -17.14603641576939 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-elpa (243 of 260) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-linearscaling (244 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-field efield.inp - OK ( 0.17 sec) dfield.inp - OK ( 0.12 sec) efield_md.inp 0.374760458659E-02 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-field (240 of 260) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SWARM/regtest-glbopt-1 (245 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.20 sec) H-0.inp -0.319258384771667 OK ( 0.09 sec) H2-0.inp -0.993280881213762 OK ( 0.19 sec) H2.inp -0.037305167769230 OK ( 0.13 sec) H2O-MNDO.inp -12.913048351744973 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SE/regtest-3-1 (239 of 260) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/TAMC/regtest (246 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.47 sec) CH3OH_periodic.inp 2.456029 OK ( 0.41 sec) graphite.inp -1.073313 OK ( 0.60 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.37 sec) graphite_REPEAT.inp 0.006058 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-properties/resp (237 of 260) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS (247 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.72 sec) ch4-gapw-issc-2.inp 0.1124132863258162E+01 OK ( 0.94 sec) no-gapw-issc-1.inp 0.2411285287361088E+03 OK ( 1.05 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.34 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.72 sec) he-polar-1.inp 0.136258E+02 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-spin-spin-1 (236 of 260) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/NEB/regtest-3 (248 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 1.60 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/FE/regtest-3 (241 of 260) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-lsroks (249 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.46 sec) w3-filter.inp -51.14051793380912 OK ( 0.64 sec) w3-filter-2.inp -78.30555080270770 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-linearscaling (244 of 260) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845327 OK ( 0.72 sec) opt-1.inp -.46916008E+03 OK ( 2.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-optbas (242 of 260) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-lrigpw (250 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/FE/regtest-2 (251 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 4.59 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nmr-2 (238 of 260) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-fftw (252 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-lsroks O2.inp -31.43642997434284 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-lsroks (249 of 260) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-quip (253 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.90 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/NEB/regtest-3 (248 of 260) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/ATOM/regtest-libxc (254 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.32 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.20 sec) LJ10_mincrawl_1.inp -0.28422058E-01 OK ( 2.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/SWARM/regtest-glbopt-1 (245 of 260) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-plumed2 (255 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271156 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-fftw (252 of 260) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sto (256 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026095908 OK ( 1.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QMMM/QS/regtest-lrigpw (250 of 260) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ri-laplace-mp2-cubic (257 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-quip (253 of 260) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dm-ls-scf-4 (258 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS C.inp -5.33863059845551 OK ( 3.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS (247 of 260) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-almo-trustr (259 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/ATOM/regtest-libxc (254 of 260) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/TAMC/regtest dimer.inp -31.336010783146946 OK ( 3.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/TAMC/regtest (246 of 260) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/Fist/regtest-plumed2 (255 of 260) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nlmo (260 of 260) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/FE/regtest-2 (251 of 260) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sto H2O_t1.inp -75.65968909943767 OK ( 2.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-sto (256 of 260) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902110 OK ( 0.45 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902110 OK ( 0.66 sec) H2O-dft-ls-PROOT3.inp -17.031737715849744 OK ( 0.55 sec) H2O-dft-ls-PROOT4.inp -17.031737702667691 OK ( 0.53 sec) H2O-dft-ls-PROOT5.inp -17.031737600341973 OK ( 0.51 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145989 OK ( 0.49 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145989 OK ( 0.46 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145989 OK ( 0.47 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145911 OK ( 0.48 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152427 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-dm-ls-scf-4 (258 of 260) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586640 OK ( 6.61 sec) Si-nlmos.inp 118.5296581594 OK ( 5.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-nlmo (260 of 260) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385613578850 OK ( 3.13 sec) FHchain-dogleg.inp -99.282920716902638 OK ( 8.35 sec) water-ionic-md-cauchy.inp -33.942336572891449 OK ( 2.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-almo-trustr (259 of 260) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720135 OK ( 5.91 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944735 OK ( 6.49 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944735 OK ( 5.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/tests/QS/regtest-ri-laplace-mp2-cubic (257 of 260) done in 21.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-02-19_20-52-55 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=74.22, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=25.0588, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=17.917, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=10.8985, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=6.85, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=3.69, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3342 Total number of tests 3342 GREPME 0 0 3342 0 3342 X Summary: correct: 3342 / 3342; 32min Status: OK -------------------------------------------------------------------------- Regtest took 1904.00 seconds. -------------------------------------------------------------------------- Wed Feb 19 21:24:38 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-02-19 21:24:39+00:00