StartDate: 2019-07-19 19:26:59+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: 734547788aa37ca1e3170e3a1cab7e6d83a3d243 CommitTime: 2019-07-19 19:53:01 +0200 CommitAuthor: Patrick Seewald CommitSubject: qs_3c_tensors: moving types to a separate module (#485) 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-891ea70-buildargs-c7d4c98 Sending build context to Docker daemon 67.07kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> d208da7564dc Step 3/9 : WORKDIR /workspace ---> Running in 1a93c3c9522d Removing intermediate container 1a93c3c9522d ---> fd4738fbe590 Step 4/9 : COPY ./scripts/install_basics.sh . ---> 4e9c77affab8 Step 5/9 : RUN ./install_basics.sh ---> Running in ee42d2dd0aec debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package multiarch-support. (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 ... 12820 files and directories currently installed.) Preparing to unpack .../multiarch-support_2.27-3ubuntu1_amd64.deb ... Unpacking multiarch-support (2.27-3ubuntu1) ... Setting up multiarch-support (2.27-3ubuntu1) ... Selecting previously unselected package liblzo2-2: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 ... 12823 files and directories currently installed.) Preparing to unpack .../0-liblzo2-2_2.08-1.2_amd64.deb ... Unpacking liblzo2-2:amd64 (2.08-1.2) ... Selecting previously unselected package libpopt0:amd64. Preparing to unpack .../1-libpopt0_1.16-11_amd64.deb ... Unpacking libpopt0:amd64 (1.16-11) ... Selecting previously unselected package rsync. Preparing to unpack .../2-rsync_3.1.2-2.1ubuntu1_amd64.deb ... Unpacking rsync (3.1.2-2.1ubuntu1) ... Selecting previously unselected package cmake-data. Preparing to unpack .../3-cmake-data_3.10.2-1ubuntu2_all.deb ... Unpacking cmake-data (3.10.2-1ubuntu2) ... Selecting previously unselected package libarchive13:amd64. Preparing to unpack .../4-libarchive13_3.2.2-3.1ubuntu0.3_amd64.deb ... Unpacking libarchive13:amd64 (3.2.2-3.1ubuntu0.3) ... Selecting previously unselected package libcurl4:amd64. Preparing to unpack .../5-libcurl4_7.58.0-2ubuntu3.7_amd64.deb ... Unpacking libcurl4:amd64 (7.58.0-2ubuntu3.7) ... Selecting previously unselected package libjsoncpp1:amd64. Preparing to unpack .../6-libjsoncpp1_1.7.4-3_amd64.deb ... Unpacking libjsoncpp1:amd64 (1.7.4-3) ... Selecting previously unselected package librhash0:amd64. Preparing to unpack .../7-librhash0_1.3.6-2_amd64.deb ... Unpacking librhash0:amd64 (1.3.6-2) ... Selecting previously unselected package libuv1:amd64. Preparing to unpack .../8-libuv1_1.18.0-3_amd64.deb ... Unpacking libuv1:amd64 (1.18.0-3) ... Selecting previously unselected package cmake. Preparing to unpack .../9-cmake_3.10.2-1ubuntu2_amd64.deb ... Unpacking cmake (3.10.2-1ubuntu2) ... Setting up libpopt0:amd64 (1.16-11) ... Setting up libuv1:amd64 (1.18.0-3) ... Setting up libcurl4:amd64 (7.58.0-2ubuntu3.7) ... Setting up cmake-data (3.10.2-1ubuntu2) ... Setting up librhash0:amd64 (1.3.6-2) ... 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. Processing triggers for libc-bin (2.27-3ubuntu1) ... Setting up liblzo2-2:amd64 (2.08-1.2) ... Setting up libjsoncpp1:amd64 (1.7.4-3) ... Setting up libarchive13:amd64 (3.2.2-3.1ubuntu0.3) ... Setting up cmake (3.10.2-1ubuntu2) ... Processing triggers for libc-bin (2.27-3ubuntu1) ... Removing intermediate container ee42d2dd0aec ---> 62335969712d Step 6/9 : COPY ./scripts/install_regtest.sh . ---> daa8a77d7717 Step 7/9 : RUN ./install_regtest.sh local psmp ---> Running in b94985736c4a './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 b94985736c4a ---> ea80c2be6255 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 3226606f6372 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "psmp"] ---> Running in e84de74f4801 Removing intermediate container e84de74f4801 ---> a626a9559a04 Successfully built a626a9559a04 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-openmpi-psmp-arch-132:gittree-58317cd-buildargs-2ea959a Pushing image cp2k-openmpi-psmp... done. #################### Running Image cp2k-openmpi-psmp #################### ========== Fetching Git Commit ========== From https://github.com/cp2k/cp2k * branch master -> FETCH_HEAD HEAD is now at 7345477 qs_3c_tensors: moving types to a separate module (#485) CommitSHA: 734547788aa37ca1e3170e3a1cab7e6d83a3d243 CommitTime: 2019-07-19 19:53:01 +0200 CommitAuthor: Patrick Seewald CommitSubject: qs_3c_tensors: moving types to a separate module (#485) ========== 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 Fri Jul 19 19:39:22 UTC 2019 configuration: local-psmp regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22 regtesting location last dir: /workspace/cp2k/regtesting/local/psmp/LAST-local-psmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 2 OMP_NUM_THREADS = 2 cp2k_run_prefix = mpiexec --bind-to none --allow-run-as-root -np 2 cp2k_run_postfix = cp2k_prefix = mpiexec --bind-to none --allow-run-as-root -np 2 /workspace/cp2k/regtesting/local/psmp/../../..//exe/local/cp2k.psmp cp2k_postfix = cp2k_version = psmp dir_triplet = local job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick noreset = reset shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 --------------------------- GIT ------------------------------------------ CommitSHA: 734547788aa37ca1e3170e3a1cab7e6d83a3d243 Commmit SHA of submodule in exts/dbcsr: e3002eb7e67c31e2aa856a91c915906941b64298 Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: 8f78aa8d3bcc2948f03bc3158ca8be7afe72f8f7 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 679566c6a4b67d5484aafe2accd513b8bd9eacd8 CommitTime: 2019-07-19 19:53:01 +0200 CommitAuthor: Patrick Seewald CommitAuthorEmail: patrick.seewald@chem.uzh.ch CommitSubject: qs_3c_tensors: moving types to a separate module (#485) --------------------------- 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 115641 115641 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = /opt/cp2k-toolchain/install/gcc-8.3.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-8.3.0/bin/g++ CPP = 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=201705 -D__LIBPEXSI -D__QUIP -D__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SIRIUS -D__JSON # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only # FCDEBFLAGS = -ffree-form -std=f2008 -fimplicit-none CFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openmpi-4.0.1/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.5/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.5.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.13/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-2017.05.003/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/sirius-6.1.5/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' $(DFLAGS) FCFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openmpi-4.0.1/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.5/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.5.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.13/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-2017.05.003/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/sirius-6.1.5/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openmpi-4.0.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openmpi-4.0.1/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.5/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-v2.5.0-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-1.13/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.13/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.0.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.0.2/lib' -L'/opt/cp2k-toolchain/install/elpa-2017.05.003/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2017.05.003/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/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/sirius-6.1.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-6.1.5/lib' -L'/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' LIBS = -ljsonfortran -lsirius_f -lvdwxc -lhdf5 -lhdf5_hl -lsymspg -lgsl -lgslcblas -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lopenblas_omp -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (psmp) =========== mpif90 --version GNU Fortran (GCC) 8.3.0 Copyright (C) 2018 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (psmp) =========== /opt/cp2k-toolchain/install/gcc-8.3.0/bin/gcc --version gcc (GCC) 8.3.0 Copyright (C) 2018 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (psmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.30 Copyright (C) 2018 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (psmp) ========== make --version GNU Make 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (psmp) ========= /usr/bin/env python --version Python 2.7.15+ ----------------------- External Modules --------------------------------- DBCSR Version: 2.0.0-rc2 (2019-07-08) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=psmp (make output is written to /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/make.out) make -j 32 ARCH=local VERSION=psmp went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/psmp/../../..//exe/local/cp2k.psmp : linux-vdso.so.1 (0x00007fff62a6b000) libjsonfortran.so.7.0 => /opt/cp2k-toolchain/install/json_fortran-7.0.0/lib/libjsonfortran.so.7.0 (0x00007fb858e21000) libhdf5.so.103 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5.so.103 (0x00007fb8588d0000) libhdf5_hl.so.100 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5_hl.so.100 (0x00007fb8586ac000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007fb858461000) libgsl.so.23 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgsl.so.23 (0x00007fb857fbc000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgslcblas.so.0 (0x00007fb857d5e000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fb857b5a000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fb85793b000) libmpi.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libmpi.so.40 (0x00007fb857622000) libopenblas_omp.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.5/lib/libopenblas_omp.so.0 (0x00007fb85674f000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libstdc++.so.6 (0x00007fb8563c6000) libmpi_usempif08.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libmpi_usempif08.so.40 (0x00007fb856192000) libmpi_usempi_ignore_tkr.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libmpi_usempi_ignore_tkr.so.40 (0x00007fb855f87000) libmpi_mpifh.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libmpi_mpifh.so.40 (0x00007fb855d1f000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libgfortran.so.5 (0x00007fb8558b0000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fb855512000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libgomp.so.1 (0x00007fb8552e3000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libgcc_s.so.1 (0x00007fb8550cb000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libquadmath.so.0 (0x00007fb854e8b000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fb854a9a000) /lib64/ld-linux-x86-64.so.2 (0x00007fb85904e000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007fb85487d000) libopen-rte.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libopen-rte.so.40 (0x00007fb8545c2000) libopen-pal.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libopen-pal.so.40 (0x00007fb8542c1000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007fb8540b9000) libutil.so.1 => /lib/x86_64-linux-gnu/libutil.so.1 (0x00007fb853eb6000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc pexsi elpa=201705 parallel mpi3 scalapack quip smm_dnn smm xsmm spglib json sirius Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/test/UNIT/libcp2k_unittest (1 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-negf (2 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-negf-fft (3 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ri-rpa-axk (4 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/UNIT/libcp2k_unittest (1 of 243) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-hirshfeld-2 (5 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-hirshfeld (6 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SIRIUS/regtest-1 (7 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/xTB/regtest-1 (8 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/xTB/regtest-2 (9 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615058 OK ( 1.03 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.43 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.40 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.31 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.28 sec) HeH-cdft-3.inp 1.197176171622 OK ( 0.32 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-hirshfeld (6 of 243) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/xTB/regtest-3 (10 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615058 OK ( 1.00 sec) HeH-cdft-state-1.inp 0.161058337228 OK ( 0.70 sec) HeH-cdft-state-2.inp 1.849710969900 OK ( 1.54 sec) HeH-mixed-cdft-1.inp 204.357138289197 OK ( 0.44 sec) HeH-mixed-cdft-2.inp 154.149819064041 OK ( 0.56 sec) HeH-mixed-cdft-3.inp -2.80477609770105 OK ( 0.54 sec) HeH-mixed-cdft-8.inp 204.357138289197 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-hirshfeld-2 (5 of 243) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/xTB/regtest-4 (11 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.244989274620391 OK ( 18.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ri-rpa-axk (4 of 243) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/xTB/regtest-5 (12 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-negf li_chain.inp - OK ( 23.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-negf (2 of 243) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-almo-strong (13 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563711 OK ( 1.38 sec) H2O-32-xtb-ls-2.inp -46.150675466684646 OK ( 0.44 sec) H2O-32-xtb-ls-3.inp -92.315985245115868 OK ( 0.47 sec) H2O-32-xtb-ls-4.inp -92.315984055511166 OK ( 0.67 sec) H2O-32-xtb-ls-5.inp -92.315984901303707 OK ( 0.58 sec) H2O-32-xtb-ls-6.inp -92.315984055511166 OK ( 0.64 sec) H2O-32-xtb-ls-7.inp -92.315984880743031 OK ( 0.63 sec) H2O-32-xtb-ls-8.inp -92.315984904028056 OK ( 0.52 sec) H2O-xtb-tc2-1.inp -92.315984177974556 OK ( 0.59 sec) H2O-xtb-tc2-2.inp -92.315984177975025 OK ( 0.63 sec) H2O-32-xtb-trs4.inp -46.150675498716289 OK ( 0.42 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716289 OK ( 0.40 sec) h2o_vib.inp 1465.664690 OK ( 1.90 sec) tmol.inp -41.908538858132438 OK ( 1.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/xTB/regtest-4 (11 of 243) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-elpa-2 (14 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327967225579 OK ( 0.42 sec) H2O-elpa-redistribute-forced.inp -16.973327967225583 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-elpa-2 (14 of 243) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-5 (15 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 28.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-negf-fft (3 of 243) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Pimd/regtest-1 (16 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.24 sec) h2o_rtp.inp -5.76549019125161 OK ( 4.63 sec) h2o_emd.inp -5.76683221361977 OK ( 3.10 sec) si8_wan.inp -14.36403406798006 OK ( 1.37 sec) si_kp.inp -14.75266668089122 OK ( 2.36 sec) tmol.inp -41.90853885813242 OK ( 0.85 sec) ch2o.inp -7.84456570305607 OK ( 0.27 sec) ch2o_print.inp -7.84456570305607 OK ( 0.48 sec) ch2o_cube.inp -7.84456570305607 OK ( 0.76 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.17 sec) ch2o_loc.inp -13.55045387785794 OK ( 1.30 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.68 sec) si_print.inp -14.75266668088225 OK ( 2.15 sec) si_band.inp -14.75266668088225 OK ( 2.06 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.38 sec) graphite-stm.inp -7.91352193418532 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/xTB/regtest-3 (10 of 243) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Pimd/regtest-2 (17 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 1.03 sec) H2O-field-gopt-lsd.inp -5.76960970105299 OK ( 2.19 sec) H2O-field.inp - OK ( 8.43 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 0.54 sec) HF-field.inp -5.62817044142933 OK ( 1.25 sec) HF-field-gopt.inp -5.66007154693857 OK ( 0.98 sec) HF-field-debug.inp - OK ( 6.60 sec) HF-dfilter-debug.inp - OK ( 3.66 sec) HF-dfield-gopt.inp -5.66113975866984 OK ( 1.27 sec) HF-dfield.inp -5.66099020967573 OK ( 0.48 sec) HF-dfield-debug.inp - OK ( 3.47 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.21 sec) HF-loc-field-gopt.inp -5.66976248277864 OK ( 1.25 sec) HF-loc-field-debug.inp - OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/xTB/regtest-2 (9 of 243) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mp2-grad (18 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 0.70 sec) He2H-cdft-state-1a.inp 1.594524947121 OK ( 1.42 sec) He2H-cdft-state-1b.inp 0.515235783270 OK ( 2.35 sec) He2H-cdft-state-2a.inp 1.994632273690 OK ( 2.24 sec) He2H-cdft-state-2b.inp 1.852668458861 OK ( 1.19 sec) He2H-mixed-cdft-1.inp -6.84813719544756 OK ( 0.99 sec) He2H-mixed-cdft-2.inp -7.90368523677910 OK ( 0.92 sec) He2H-mixed-cdft-3.inp -5.78009324693029 OK ( 0.79 sec) He2H-mixed-cdft-4.inp -6.73674733749788 OK ( 3.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-5 (15 of 243) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-kp-2 (19 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891785 OK ( 6.87 sec) bn.inp -50.599959228858147 OK ( 5.34 sec) BNH2-sheet.inp -13.641848381243719 OK ( 7.06 sec) FH-chain.strong.inp -98.638850796080732 OK ( 1.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-almo-strong (13 of 243) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-pao-2 (20 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 0.99 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.35 sec) ch2o_lsd.inp -7.19650182424153 OK ( 2.37 sec) ch2o_smear.inp -7.19650182424155 OK ( 2.13 sec) tmol.inp -41.90853885813242 OK ( 0.72 sec) h2.inp -1.03458111733093 OK ( 0.48 sec) h2o-md.inp -185.14802701318166 OK ( 6.48 sec) h2o_str.inp -5.76547341028093 OK ( 2.56 sec) h2o-atprop.inp -185.16704903931213 OK ( 7.58 sec) h2o-atprop0.inp -187.45499307089003 OK ( 1.14 sec) si_geo.inp -14.55678348854956 OK ( 1.68 sec) si_kp.inp -14.75431646498811 OK ( 20.25 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/xTB/regtest-1 (8 of 243) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-tddfpt-2 (21 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071195 OK ( 27.94 sec) ice.inp -46.31849039679943 OK ( 6.98 sec) ice2.inp -46.30633640977952 OK ( 17.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/xTB/regtest-5 (12 of 243) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-p-efield (22 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SIRIUS/regtest-1 Au.inp -147.171031622727241 OK ( 51.73 sec) Fe.inp -253.179580895924744 OK ( 97.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SIRIUS/regtest-1 (7 of 243) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mp2-stress (23 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -17.082601806655063 OK ( 9.49 sec) H2O_grad_gpw.inp -17.082584774440065 OK ( 13.70 sec) H2_H2_no_freeHFX.inp -2.307711033963850 OK ( 4.04 sec) O2_dyn.inp -31.653804574525573 OK ( 14.42 sec) O2_dyn_mme.inp 0.62545274 OK ( 20.00 sec) CH3_dyn_screen.inp -7.038303676988964 OK ( 20.91 sec) MOM_MP2_geoopt.inp -16.803428302346777 OK ( 17.55 sec) H2O_MD_mme.inp -17.056807611794614 OK ( 9.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mp2-grad (18 of 243) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ri-rpa (24 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 14.42 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21231 OK ( 15.52 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 18.87 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18879 OK ( 15.75 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 16.24 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 13.38 sec) no_pbe_uks_d_tddfpt.inp 0.27364 OK ( 9.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-tddfpt-2 (21 of 243) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-kg (25 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 31.26 sec) Ar_2.inp -1055.79170847236128 OK ( 2.19 sec) Ar_3.inp -1055.30526447111038 OK ( 2.39 sec) Al_1_4.inp -8.27931596226324 OK ( 14.61 sec) H_sym.inp - OK ( 0.93 sec) cc1.inp -45.64761389790402 OK ( 12.63 sec) cc2.inp -46.03625569798452 OK ( 14.06 sec) C_bs.inp -11.26359819449279 OK ( 1.39 sec) C_band1.inp -45.08915810859658 OK ( 4.95 sec) C_band2.inp -45.08915810859658 OK ( 4.99 sec) C_band3.inp -45.08903830930097 OK ( 6.00 sec) ccn1.inp 12.8455 OK ( 3.60 sec) ccn2.inp 12.8456 OK ( 7.06 sec) ccn3.inp 3.7586 OK ( 2.07 sec) ccn4.inp 3.7586 OK ( 3.70 sec) cc2_lri.inp -55.63725190793267 OK ( 8.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-kp-2 (19 of 243) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-4 (26 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860934 OK ( 1.84 sec) H2O-field-gopt-lsd.inp -16.84348812830103 OK ( 2.95 sec) H2O-field.inp -15.90320150373291 OK ( 0.47 sec) H2O-field-lsd.inp -15.92914916395186 OK ( 0.84 sec) HF-field.inp -24.70767796237103 OK ( 3.93 sec) HF-field-gopt.inp -24.70292863028886 OK ( 10.08 sec) HF-field-debug.inp - OK ( 18.46 sec) HF-dfilter-debug.inp - OK ( 10.93 sec) HF-dfield-gopt.inp -24.70417205608724 OK ( 8.16 sec) HF-dfield.inp -24.70404339826419 OK ( 4.01 sec) HF-dfield-debug.inp - OK ( 17.40 sec) HF-loc-field.inp -24.70412191165749 OK ( 4.14 sec) HF-loc-field-gopt.inp -24.72100063320887 OK ( 11.43 sec) HF-loc-field-debug.inp - OK ( 8.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-p-efield (22 of 243) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-8 (27 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 34.25 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 31.08 sec) w512_pint_nose.inp 9.5780711530208649 OK ( 1.90 sec) w512_pint_gle.inp -3.5646497002020809 OK ( 3.07 sec) w512_pint_pile.inp 3.1079980573535071 OK ( 2.96 sec) w512_pint_piglet.inp 218.99114652708695 OK ( 25.60 sec) w512_pint_qtb_fp0.inp 3.1097152626526641 OK ( 3.25 sec) w512_pint_qtb_fp1.inp 3.1102704018030227 OK ( 4.36 sec) w512_pint_qtb_fp1-1.restart 8.5170440538052858 OK ( 4.21 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.34 sec) he32_density.inp -6.8432379611996024E-005 OK ( 5.40 sec) he32_only_worm.inp -7.4218580526706106E-005 OK ( 20.06 sec) he32_only_worm_restart.inp -7.4132839644739615E-005 OK ( 9.13 sec) water-in-helium-worm.inp -4.2313594800857311E-004 OK ( 18.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Pimd/regtest-2 (17 of 243) done in 185.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-2-3 (28 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326309 OK ( 1.05 sec) H2O_pao_exp.inp -17.202700832965451 OK ( 8.77 sec) H2O_pao_fock.inp -17.202700809205847 OK ( 20.07 sec) H2O_pao_rotinv.inp -17.202692125248056 OK ( 49.15 sec) H2O_pao_eq_prim.inp -17.202700829851949 OK ( 0.58 sec) H2O_pao_gth.inp -17.202684748184303 OK ( 20.86 sec) H2O_pao_exp_cluster.inp -17.202700830164318 OK ( 0.73 sec) H2O_pao_exp_cluster_sp.inp -17.202700063613023 OK ( 0.51 sec) H2O_pao_exp_sp.inp -17.202701006328276 OK ( 0.55 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 17.58 sec) H2O_pao_exp_hybrid.inp -17.202700830084268 OK ( 3.69 sec) H2O_pao_fock_hybrid.inp -17.202700806798738 OK ( 6.21 sec) H2O_pao_rotinv_hybrid.inp -17.202694072001396 OK ( 16.68 sec) H2O_pao_gth_hybrid.inp -17.202681595944746 OK ( 2.18 sec) H2O_ref2.inp -17.202822380853704 OK ( 1.00 sec) H2O_pao_rotinv_restart.inp -17.202811345526172 OK ( 0.94 sec) H2O_pao_check_grad.inp - OK ( 9.70 sec) H2O_pao_mixing.inp -17.204697953022379 OK ( 10.29 sec) H2O_pao_minimal.inp -17.140031230468171 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-pao-2 (20 of 243) done in 181.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sccs-3 (29 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mp2-stress H2O_stress_an.inp -8.33764699E-01 OK ( 16.72 sec) H2O_stress_numdiag_mme.inp -3.41719547E+00 OK ( 15.04 sec) H2_stress_num.inp -5.60041147E-01 OK ( 17.88 sec) H2_stress_num_mme.inp -5.49509927E-01 OK ( 23.36 sec) CH3_stress_an.inp 4.93405066E-01 OK ( 16.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mp2-stress (23 of 243) done in 93.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895257 OK ( 7.49 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890011 OK ( 9.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sccs-3 (29 of 243) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hfx (31 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-5 (30 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.33 sec) si8_broy_stm.inp -30.92831595105481 OK ( 1.76 sec) si8_broy_wc.inp 1902.3466377888 OK ( 1.44 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 2.21 sec) si8_broy_wc_crazy_ene.inp 154.1072048902 OK ( 2.29 sec) si8_broy_dav_t300.inp -30.97124289403020 OK ( 1.87 sec) si8_broy_dav_t300_r.inp -31.06536104799966 OK ( 2.23 sec) si8_broy_dav_t5000_r.inp -31.15851464036913 OK ( 1.66 sec) si8_broy_dav_t300_lsd.inp -30.97300207092887 OK ( 2.97 sec) si8_broy_std_md.inp -31.06548770704141 OK ( 3.88 sec) si8_broy_dav_md.inp -31.07283550679356 OK ( 3.80 sec) si8_broy_davsparse_md.inp -31.06607603272771 OK ( 3.92 sec) si8_broy_ch.inp -30.95911274380950 OK ( 2.91 sec) mao_1.inp -34.30168601781941 OK ( 7.39 sec) mao_2.inp -34.30168601781950 OK ( 7.48 sec) mao_3.inp -34.30168601781943 OK ( 7.98 sec) mao_4.inp -16.76483187199730 OK ( 7.87 sec) mao_5.inp -17.15424637319674 OK ( 2.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-8 (27 of 243) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hfx-2 (32 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380188 OK ( 1.03 sec) H2O-sl.inp -16.68704759380182 OK ( 1.82 sec) H2O-lsd-c.inp -16.68704759380189 OK ( 1.02 sec) H2O-lsd-sl.inp -16.68704759380183 OK ( 1.86 sec) H2O-lsd-c_ic.inp -16.68704759380189 OK ( 1.16 sec) H2O-lsd-sl_ic.inp -16.68704759380182 OK ( 1.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hfx-2 (32 of 243) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-7-1 (33 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 0.74 sec) H2O-6.inp -17.14603641576939 OK ( 0.33 sec) H2-geo-1.inp -0.58531808517949 OK ( 0.49 sec) H2-geo-2.inp -1.12365243716354 OK ( 1.43 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.10 sec) H2-geo-4.inp -1.09108573590438 OK ( 3.63 sec) H2-geo-5.inp -1.15154865141102 OK ( 9.18 sec) Cu.inp -64.51883502592329 OK ( 0.70 sec) H2O-debug-1.inp -8.12084591824419 OK ( 1.46 sec) H2O-debug-2.inp -16.00183627256370 OK ( 0.79 sec) H2O-debug-3.inp -15.74262975087414 OK ( 0.55 sec) H2O-debug-4.inp -15.74262975087415 OK ( 0.66 sec) C2H4-meta.inp -14.34735860769279 OK ( 0.76 sec) test-pdb.inp -115.77996962493074 OK ( 1.68 sec) H2O+SC.inp - OK ( 1.24 sec) spin_restraint.inp -4.63868802467120 OK ( 1.91 sec) H2O-meta_g.inp -17.16168353864565 OK ( 2.61 sec) H2O-meta_hydro.inp -77.65379785725415 OK ( 2.37 sec) H2O-7.inp -17.14737299477586 OK ( 1.10 sec) H2O_wavelet_free.inp -16.59417144697736 OK ( 0.92 sec) H2O_wavelet_free2.inp -16.58217277102578 OK ( 0.81 sec) H2O_wavelet_XZ.inp -16.58705134777258 OK ( 0.76 sec) NO2-EFG-1.inp 0.2895206349788104E+00 OK ( 0.61 sec) H2O-8.inp -16.99998002341023 OK ( 0.76 sec) H2O-9.inp -17.16151288983609 OK ( 3.58 sec) H.inp -0.40345508311902 OK ( 0.62 sec) basis_none_1.inp -17.10569678703741 OK ( 9.09 sec) basis_none_2.inp -17.11076726662862 OK ( 6.70 sec) cell-1.inp -21.0495583581 OK ( 0.62 sec) cell-2.inp -21.0496558677 OK ( 0.60 sec) He3_multi_ddapc.inp -7.33496694461692 OK ( 1.11 sec) N.inp -9.66927782045851 OK ( 0.45 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.41 sec) h2o-otdiag.inp -17.09951347001639 OK ( 2.32 sec) h2o-diag.inp -16.10105776220371 OK ( 0.30 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 0.57 sec) h2o-otdiag-lsd.inp -12.43939517292126 OK ( 2.55 sec) H2O-extpot.inp -17.140002715561550 OK ( 2.91 sec) H-extpot.inp 0.367583149161544 OK ( 1.12 sec) H2O-analytic_vee.inp -17.165089831978857 OK ( 4.34 sec) H2O-read_cube.inp -17.165069594465518 OK ( 1.89 sec) 2H2O_meta_welltemp.inp -34.16302155141456 OK ( 1.76 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 1.10 sec) H2O-gapw.inp -17.13880431623736 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-4 (26 of 243) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mom-2 (34 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.10 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.16 sec) h2o_pint_qs_nve.inp -17.137404051108668 OK ( 3.94 sec) h2o_pint_qs_nose.inp -17.129537082523932 OK ( 4.21 sec) h2o_pint_qs_nose_restart.inp -17.129536881299625 OK ( 4.38 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.11 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.10 sec) he32_only.inp -6.8432379611996024E-005 OK ( 44.76 sec) he32_only_restart.inp -6.9355037438371308E-005 OK ( 39.16 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 41.62 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 37.47 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 40.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Pimd/regtest-1 (16 of 243) done in 250.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gw (35 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.160124539933971 OK ( 9.26 sec) RI_RPA_H2O_overlap_metric.inp -17.159915456242757 OK ( 8.78 sec) RI_RPA_CH3.inp -7.416548172701911 OK ( 11.05 sec) RI_RPA_H2O_SYRK.inp -17.160124539933740 OK ( 9.70 sec) RI_RPA_minimax_H_atom.inp -0.510122901484683 OK ( 2.08 sec) RI_RPA_H2O_minimax.inp -17.160123825539159 OK ( 9.13 sec) RI_RPA_H2O_im_time_minimax.inp -17.160043265155778 OK ( 2.74 sec) RI_RPA_H2O_PBE0.inp -17.137291323357864 OK ( 10.38 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.139647828523223 OK ( 14.48 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745259 OK ( 2.78 sec) RPA_kpoints_H2O.inp -17.384611910788866 OK ( 15.99 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.384611923796264 OK ( 18.63 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384614981816156 OK ( 8.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ri-rpa (24 of 243) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-rel (36 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646947 OK ( 1.49 sec) si8_kerker.inp -31.15224294850919 OK ( 1.58 sec) si8_pulay.inp -31.16058546016040 OK ( 1.67 sec) si8_broy.inp -31.14863007616838 OK ( 1.57 sec) si8_pulay_md.inp -31.16148751725106 OK ( 5.93 sec) si8_pulay_skip.inp -31.16145405088855 OK ( 2.86 sec) si8_pulay_reduce.inp -31.16058546016045 OK ( 1.61 sec) si8_pulay_restore.inp -31.16058546016049 OK ( 1.53 sec) si8_pulay_inverse.inp -31.16058546016055 OK ( 1.65 sec) si8_pulay_inv_dbcsr.inp -31.16058546015516 OK ( 1.54 sec) si8_pulay_off.inp -33.01431207828868 OK ( 1.48 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982244 OK ( 1.62 sec) si8_pulay_mocubes.inp -31.16058546016037 OK ( 1.63 sec) si7c_kerker_test4.inp -32.89092890918083 OK ( 1.86 sec) si7c_kerker_test4_nopmix.inp -32.96309487108208 OK ( 1.96 sec) si7c_pulay_gapw.inp -32.83710556023753 OK ( 2.77 sec) si7c_broy_gapw.inp -32.76991775855263 OK ( 2.94 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205778 OK ( 3.79 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736452 OK ( 0.88 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871440 OK ( 3.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-5 (30 of 243) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-admm-qps (37 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-kg H2_MD.inp -3.154884555681437 OK ( 7.88 sec) H2_MD-2.inp -3.154887834395784 OK ( 6.23 sec) H2_MD-3.inp -2.128219657577903 OK ( 4.27 sec) H2-libxc.inp -3.045352311648391 OK ( 0.42 sec) H2-libxc-ot.inp -3.045352311439547 OK ( 1.49 sec) H2-libxc-diag.inp -3.045352311652289 OK ( 0.84 sec) geo-phase-1.inp -2.229629661379113 OK ( 9.31 sec) geo-phase-2.inp - OK ( 0.09 sec) H2_KG-1.inp -3.085715086489011 OK ( 0.52 sec) H2_KG-2.inp -3.226998188311907 OK ( 2.14 sec) H2_H2O-xcLC.inp -18.143825547885854 OK ( 0.75 sec) H2_H2O-xcLLP.inp -18.143534964747051 OK ( 0.81 sec) H2_H2O-xcPW86.inp -18.143043340247036 OK ( 0.84 sec) H2_H2O-xcPW91.inp -18.142668216945410 OK ( 0.72 sec) H2_H2O-xcT92.inp -18.143724634599984 OK ( 0.82 sec) H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 0.84 sec) H2_H2O_ks.inp -18.130229622911159 OK ( 1.25 sec) H2_H2O_lsks.inp -18.130225854904946 OK ( 1.02 sec) H2_H2O_ec.inp -18.4641086282 OK ( 1.88 sec) H2_H2O_ecprim.inp -18.4071025433 OK ( 1.64 sec) 2H2O_ecmao.inp -34.0838901711 OK ( 6.76 sec) 2H2O_ecmao2.inp -34.5024586835 OK ( 67.19 sec) H2-none.inp -3.359680055079042 OK ( 1.41 sec) H2_H2O-vdW.inp -18.149003390914366 OK ( 0.94 sec) H2_H2O-lri.inp 0.00011458 OK ( 3.81 sec) H2_H2O-kglri.inp -18.315742966466566 OK ( 4.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-kg (25 of 243) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sccs-1 (38 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 3.35 sec) hcn_ts_r.inp 0.0841824036 OK ( 3.55 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.17 sec) hcn_ts_fix_e.inp -0.0641025112 OK ( 7.20 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 6.58 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 6.63 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 6.69 sec) hcn_md.inp -16.50121471893105 OK ( 4.05 sec) hcn_meta_coord.inp -16.65113632018285 OK ( 5.10 sec) hcn_meta_chaincoord.inp -16.64019903523832 OK ( 5.19 sec) hcn_meta_chaincoord_kind.inp -16.64019903523843 OK ( 5.11 sec) H2O_meta_pop.inp -17.15519750613740 OK ( 5.26 sec) H2O_meta_langevin.inp -17.16840571983568 OK ( 5.81 sec) Au13ico_mtd.inp -433.32355790137115 OK ( 6.01 sec) Au12_rmsd_AB_mtd.inp -397.79481882165300 OK ( 4.39 sec) Au12_rmsd_A_mtd.inp -397.77606915973615 OK ( 4.56 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-2-3 (28 of 243) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-kp-1 (39 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258754 OK ( 7.75 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454364 OK ( 9.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sccs-1 (38 of 243) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-kp-3 (40 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-kp-3 cc1.inp -45.38964266770498 OK ( 16.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-kp-3 (40 of 243) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-slab (41 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.137164502743257 OK ( 11.23 sec) G0W0_H2O_PBE_ev_sc.inp -17.102011700621311 OK ( 10.79 sec) G0W0_OH_PBE_ev_sc.inp -16.449688523055112 OK ( 13.04 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.159626708391841 OK ( 10.29 sec) G0W0_H2O_PBE_periodic.inp -17.143194694028082 OK ( 9.35 sec) G0W0_H2O_PBE_pade.inp 16.38 OK ( 10.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gw (35 of 243) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/ATOM/regtest-pseudo (42 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 11.22 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504247 OK ( 12.18 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144971 OK ( 15.54 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348504 OK ( 20.14 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152199 OK ( 16.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mom-2 (34 of 243) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/DFTB/regtest-scc (43 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089181 OK ( 1.61 sec) H2O-hfx-2.inp -75.88215405089183 OK ( 1.63 sec) H2O-hfx-3.inp -75.90339016479493 OK ( 1.53 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 4.94 sec) CH-hfx-md-2.inp -0.382647034598E+02 OK ( 5.37 sec) H2O_pw.inp -3.7204188635 OK ( 2.23 sec) 4H2O-disk.inp -301.75610704459950 OK ( 3.62 sec) 4H2O-mix-disk-ram.inp -301.75610704461002 OK ( 3.61 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704460445 OK ( 6.55 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 13.24 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 8.64 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 9.33 sec) H2O-hfx-atprop.inp -16.95511512921174 OK ( 2.03 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.17 sec) H2O-hfx-ls-rtp.inp -16.83980778496523 OK ( 5.12 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496523 OK ( 5.13 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 8.34 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 10.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hfx (31 of 243) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/DFTB/regtest-scc-2 (44 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.23 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.15 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.20 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 1.83 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 1.85 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 1.25 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 1.29 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 1.41 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.12 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.28 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.28 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.55 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.15 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.57 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.59 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.59 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.38 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.37 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 1.46 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 1.45 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 1.48 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 1.54 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 2.15 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.41 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.36 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.41 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.49 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.32 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.39 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 1.51 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 1.46 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 1.59 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 1.51 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 1.58 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 1.53 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 2.95 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 3.08 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 3.10 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 3.27 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 2.27 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 5.21 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 2.23 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 2.23 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.84 sec) UO2-4x4x4-core-shell-debug.inp 0.0000024930 OK ( 1.18 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 0.76 sec) UO2-4x4x4-autofit.inp -948.240950200090538 OK ( 0.87 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.17 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.30 sec) UO2-2x2x2-coord-0.inp -77.461096471996328 OK ( 0.17 sec) UO2-2x2x2-coord-1.inp -77.461096471996314 OK ( 0.18 sec) UO2-2x2x2-coord-2.inp -77.461096471996413 OK ( 0.20 sec) UO2-2x2x2-coord-3.inp -77.461096471996285 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422818 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-7-1 (33 of 243) done in 96.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-rel h2o-1.inp -75.93975427734868 OK ( 3.78 sec) h2o-2.inp -75.93978939363924 OK ( 3.62 sec) h2o-3.inp -75.94409355377103 OK ( 12.63 sec) h2o-4.inp -75.95928403960552 OK ( 13.97 sec) h2o-5.inp -75.51398967258046 OK ( 12.66 sec) Hg_rel.inp -19596.66535597559778 OK ( 32.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-rel (36 of 243) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-3 (45 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ot (46 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-kp-1 c_1.inp -45.10384660417798 OK ( 4.66 sec) c_2.inp -45.68042106170800 OK ( 10.46 sec) c_3.inp -45.66762356228017 OK ( 5.81 sec) c_4.inp -45.66762356228016 OK ( 6.21 sec) c_5.inp -46.02680478900358 OK ( 3.53 sec) c_6.inp -45.65758013574601 OK ( 3.53 sec) c_gapw.inp -302.06260708400964 OK ( 6.98 sec) c_gapwxc.inp -45.66746891705021 OK ( 6.29 sec) cn_1.inp -49.27303752713387 OK ( 7.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-kp-1 (39 of 243) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-1 (47 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 11.11 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 10.33 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 9.97 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 10.41 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 9.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-slab (41 of 243) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ps-implicit-2-1 (48 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083593314 OK ( 6.53 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083454636 OK ( 17.98 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 2.31 sec) H2O-ADMMS.inp -16.85334183947313 OK ( 3.14 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905327 OK ( 21.58 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257229 OK ( 29.25 sec) O2-triplett-ADMMS.inp -31.21968910716534 OK ( 5.30 sec) H2O-ADMMS-OPTX.inp -16.85655784132822 OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-admm-qps (37 of 243) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-rtp-3 (49 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.78 sec) base2.inp -4.08611630192434 OK ( 4.44 sec) base3.inp -4.08519715577319 OK ( 9.39 sec) str1.inp -4.08612900850098 OK ( 4.58 sec) str2.inp -32.67544573650539 OK ( 26.36 sec) str3.inp -4.08521550626913 OK ( 28.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/DFTB/regtest-scc-2 (44 of 243) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dft-vdw-corr-3 (50 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673131 OK ( 20.38 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 14.62 sec) Hplus_dbl_cstr_md.inp -0.240556884150052 OK ( 8.33 sec) H2O_dbl_cstr_otcg.inp -17.21985837788911 OK ( 8.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ps-implicit-2-1 (48 of 243) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-opt (51 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.30 sec) C2H4.inp -13.40449179372094 OK ( 1.34 sec) He2_ddapc_constraint.inp -5.12409717641070 OK ( 2.18 sec) He2_ddapc_constraint-2.inp -45.93914161192521 OK ( 2.15 sec) He2_ddapc_constraint-3.inp -6.83736408151930 OK ( 2.20 sec) He2_none.inp -5.14307655580282 OK ( 1.03 sec) He2_none_full_all.inp -5.14633419449015 OK ( 2.44 sec) He2_none_full_single.inp -5.14635296460521 OK ( 2.11 sec) He2_none_full_inverse.inp -5.14635321492925 OK ( 2.08 sec) He2_lumos.inp - OK ( 7.19 sec) H2O-geo-ot-evals.inp -16.79779859561370 OK ( 0.74 sec) H2O-geo-ot-mols.inp -33.56384349081983 OK ( 1.41 sec) H2O-geo-ot-pdos.inp -17.11010057083326 OK ( 2.88 sec) H2O-geo-pdos.inp -17.11090886162138 OK ( 2.28 sec) H2O-geo-pdos_comp.inp -17.11090886166302 OK ( 4.13 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083334 OK ( 5.07 sec) H2O-geo-pdos_comp_list.inp -17.11090886166303 OK ( 4.58 sec) H2O-geo-ot-lumo-all.inp -17.08951226957506 OK ( 3.17 sec) sic_ddapc_rt.inp -13.49756230181564 OK ( 1.12 sec) He2_ddapc_constraint-4.inp -5.11306984458328 OK ( 1.99 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 6.59 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115982 OK ( 4.03 sec) sic_energy.inp -16.68885651350377 OK ( 0.38 sec) C2H4-elf.inp -13.40989428665442 OK ( 0.83 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.19 sec) He_a_xz.inp -2.79892418663782 OK ( 0.22 sec) He_a_yz.inp -2.79892418663782 OK ( 0.23 sec) He_a_xy.inp -2.79892418663782 OK ( 0.19 sec) He_a_x.inp -2.79893091482718 OK ( 0.22 sec) He_a_y.inp -2.79893091482718 OK ( 0.20 sec) He_a_z.inp -2.79893091482718 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ot (46 of 243) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hfx-block (52 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945006 OK ( 0.47 sec) NO2_lsd.inp -41.80953286582599 OK ( 1.36 sec) Ar-2.inp -21.04944232945006 OK ( 0.52 sec) Ar-3.inp -21.04610871679237 OK ( 0.35 sec) H2O_tddfpt.inp - OK ( 3.07 sec) H2O-tddfpt-saop.inp -17.25120086999037 OK ( 6.32 sec) Ar-4.inp -21.02354170107187 OK ( 0.91 sec) Ar-5.inp -20.99356122928001 OK ( 0.38 sec) pyridine.inp -57.88808977114638 OK ( 1.13 sec) Ar-12.inp -20.98454527375586 OK ( 0.16 sec) Ar-6.inp -63.10192148105190 OK ( 0.30 sec) Ar-7.inp -63.10192148105185 OK ( 0.34 sec) Ar-8.inp -63.10192148105187 OK ( 0.37 sec) Ar-9.inp -63.29915444324065 OK ( 0.49 sec) Ar-10.inp -63.29916456439324 OK ( 0.44 sec) Ar-11.inp -63.29916456439324 OK ( 0.44 sec) Ar-13.inp -21.19887771998747 OK ( 1.11 sec) K2.inp -0.37652979291129 OK ( 0.80 sec) H2.inp -1.06345574964568 OK ( 0.24 sec) H2O-geoopt.inp -17.15265558923486 OK ( 1.21 sec) H2O-fixed.inp -17.15247383311388 OK ( 1.16 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.38 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.35 sec) H2-inpp.inp - OK ( 0.29 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.28 sec) core_pp_1.inp -17.06757316657722 OK ( 0.24 sec) core_pp_2.inp -16.52445511125475 OK ( 0.34 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.07 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.31 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.24 sec) H2O-none.inp -17.64549062021285 OK ( 0.24 sec) H2O-noheader.inp -17.64549062021285 OK ( 0.24 sec) h4.t1.inp -2.09271001057167 OK ( 0.23 sec) h4.t2.inp -1.16908577342979 OK ( 0.26 sec) h4.t3.inp -2.02728809228231 OK ( 0.30 sec) h4.t4.inp 2.20545334176721 OK ( 0.31 sec) h4.t5.inp -2.09271001057167 OK ( 0.30 sec) h2.t1.inp -1.13667556231480 OK ( 2.89 sec) h2.t2.inp -1.13667556231480 OK ( 2.75 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 10.86 sec) Li2-1-nSCF-EV.inp -3.56444711606908 OK ( 0.49 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.48 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.48 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.46 sec) Ne_debug.inp -34.33457110273914 OK ( 1.74 sec) ghost_md.inp 0.00000000000000 OK ( 1.38 sec) hf.inp -19.51410572399809 OK ( 0.25 sec) He_PBE.inp -1.14398524502663 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-1 (47 of 243) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ls-rtp (53 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.41 sec) H+.TI.inp 0.01842623370778 OK ( 0.38 sec) He2H-.inp -0.64219584509871 OK ( 0.32 sec) H+-bloechl.inp 0.01842328533408 OK ( 0.31 sec) He2H-bloechl-md.inp -0.53855807719278 OK ( 0.59 sec) He2H-bloechl.inp -0.33998448719932 OK ( 0.33 sec) H2O-bloechl.inp -17.15579833538231 OK ( 1.68 sec) H2O-bloechl-Spl.inp -17.15578542659974 OK ( 1.82 sec) H2O-bloechl-restraint.inp -17.14839328274269 OK ( 2.01 sec) CN.inp 0.751382 OK ( 0.38 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 1.13 sec) 2H2O_bsse.inp -0.000221 OK ( 1.17 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.81 sec) 3H2O_bsse.inp -1.271091 OK ( 2.52 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 2.54 sec) OH-H2O-bsse.inp -0.112213 OK ( 4.92 sec) H2O-langevin-1.inp -17.14549194477159 OK ( 0.77 sec) H2O-langevin-2.inp -17.14566019283183 OK ( 0.56 sec) H2O-ref-1.inp -17.14023455321826 OK ( 0.77 sec) H2O-ref-2.inp -17.14023455852142 OK ( 0.60 sec) H2O-ata.inp -17.14619628288435 OK ( 0.73 sec) CN-lowdin.inp 1.000000 OK ( 0.41 sec) H-ROKS.inp -0.47437344090953 OK ( 0.59 sec) N-ROKS.inp -9.72861898224371 OK ( 0.69 sec) O2-ROKS.inp -31.86289250210089 OK ( 2.27 sec) H+solv1.inp -0.10460403923647 OK ( 1.37 sec) H2O-solv.inp -14.76967241572269 OK ( 1.63 sec) H2O-solv2.inp -14.76967241572270 OK ( 1.46 sec) H2O-xc_none.inp -13.34544335665429 OK ( 1.24 sec) dynamics.inp -15.53408184190093 OK ( 0.35 sec) CH3OH.inp - OK ( 0.47 sec) rsgrid-dist-2.inp -17.15330028497962 OK ( 1.35 sec) rsgrid-dist-3.inp -16.47649111001172 OK ( 1.95 sec) dynamics-2.inp -17.19699427513456 OK ( 1.37 sec) ghost_overlap.inp -17.10554013166118 OK ( 1.13 sec) ghost_overlap_vdw.inp -17.10561530236840 OK ( 1.25 sec) NO2-mulliken.inp 1.000000 OK ( 1.50 sec) NO2-lowdin.inp 1.000000 OK ( 1.52 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046758 OK ( 0.59 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235403 OK ( 3.80 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571110 OK ( 15.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-3 (45 of 243) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/SE/regtest-force-mixing (54 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.34 sec) ch2o-2.inp -5.75087368892706 OK ( 0.15 sec) ch2o-3.inp -5.75463060809440 OK ( 0.44 sec) H+.inp 0.23499952945092 OK ( 0.46 sec) ch2o-4.inp -5.75087369849489 OK ( 0.39 sec) ch2o-5.inp -5.75463063389103 OK ( 1.35 sec) ch2o.inp -5.75087391751536 OK ( 0.12 sec) ch2o-r.inp -5.75087391754637 OK ( 0.08 sec) ch2o-p.inp -5.75087391754637 OK ( 0.14 sec) co.inp -5.04980895105760 OK ( 0.10 sec) h2o-1.inp -130.55701160134805 OK ( 1.79 sec) h2o-2.inp -130.54671457542997 OK ( 1.31 sec) h2o-3.inp -130.53135445145830 OK ( 1.47 sec) h2o-4.inp -130.55701202522698 OK ( 1.61 sec) h2o.inp -130.41378131485655 OK ( 0.78 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 2.01 sec) ch2o-ot1.inp -5.75817760657270 OK ( 0.22 sec) ch2o-ot2.inp -5.60300975790437 OK ( 0.19 sec) ch2o-ot3.inp -5.74238713882780 OK ( 0.21 sec) ch2o-ot4.inp -5.71482283252282 OK ( 0.21 sec) ch2o-ot6.inp -5.72519022607779 OK ( 0.19 sec) h2o-5.inp -130.55701160134805 OK ( 2.04 sec) test-lsd.inp -5.75878702495211 OK ( 0.98 sec) fa_atprop.inp -5.75463073188987 OK ( 0.28 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.10 sec) h2o_atprop.inp -130.55609411129302 OK ( 4.92 sec) h2o_md.inp -130.43511524968497 OK ( 3.14 sec) h2o_emd.inp -4.06522754234820 OK ( 2.76 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.95 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.58 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 2.02 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 2.00 sec) h2o_disp1.inp -130.41378131485655 OK ( 0.91 sec) h2o_disp2.inp -130.75835613183929 OK ( 1.02 sec) h2o_disp3.inp -130.76542984866683 OK ( 4.20 sec) h2o-6.inp -131.25337252595784 OK ( 4.21 sec) h2o-7.inp -131.26536755467669 OK ( 5.13 sec) h2o-atprop1.inp -130.77763634728419 OK ( 5.38 sec) h2o-atprop2.inp -131.68099550861834 OK ( 5.44 sec) h2o-atprop3.inp -131.33465894123015 OK ( 3.04 sec) c_kp1.inp -13.76936383448731 OK ( 7.00 sec) c_kp2.inp -13.76786043591554 OK ( 5.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/DFTB/regtest-scc (43 of 243) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-xc (55 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 3.69 sec) wfn_mix_1.inp -16.04727679178745 OK ( 2.04 sec) wfn_mix_2.inp -17.19408422718461 OK ( 7.46 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 6.44 sec) wfn_mix_loc-1.inp -16.86459883779013 OK ( 1.88 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 6.61 sec) wfn_mix_loc_mark-1.inp -16.75084004876629 OK ( 1.48 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 4.97 sec) H2O-delta-01.inp -16.81088193410585 OK ( 6.91 sec) H2O-delta-02.inp -17.17819891050732 OK ( 3.29 sec) H2O-delta-03.inp -16.81088185881393 OK ( 6.54 sec) H2O-delta-04.inp -17.17819854564469 OK ( 3.24 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 4.38 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 2.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-rtp-3 (49 of 243) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hfx-wfn-fitting (56 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498875 OK ( 13.22 sec) H-B3LYP-q1.inp 2.5421527000 OK ( 12.71 sec) O-B97-q6.inp 0.0006817004 OK ( 13.32 sec) O-PBE0-q6.inp 2055.4452545106 OK ( 23.31 sec) O_KG.inp 0.9385716532E-01 OK ( 0.07 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.08 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.35 sec) C_nlcc_3.inp 21.5218388260 OK ( 6.56 sec) C_nlcc_4.inp 1226.0346314526 OK ( 35.44 sec) upf1.inp -5.352864657647 OK ( 0.74 sec) upf2.inp -5.363886120382 OK ( 0.50 sec) ecp1.inp -5.362932801635 OK ( 0.09 sec) ecp2.inp -5.362932801635 OK ( 0.07 sec) ecp3.inp -14.882766372377 OK ( 0.10 sec) C_basis1.inp -37.747721651890 OK ( 0.27 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.26 sec) C_grb.inp -5.360945665362 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/ATOM/regtest-pseudo (42 of 243) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-tddfpt (57 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863479 OK ( 3.49 sec) argon06.inp -85.19494678034604 OK ( 1.75 sec) argon07.inp -85.02985035983620 OK ( 3.66 sec) argon08.inp -85.02799062154810 OK ( 3.48 sec) argon09.inp -85.03363749232177 OK ( 2.08 sec) argon10.inp -85.03362446785529 OK ( 2.16 sec) argon11.inp -84.67837136853491 OK ( 3.76 sec) argon12.inp -84.67843111943681 OK ( 4.75 sec) argon13.inp -84.82011187236056 OK ( 3.22 sec) argon14.inp -84.69943317947255 OK ( 1.93 sec) argon-beef.inp -42.46387625350554 OK ( 5.87 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.35 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.19 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 3.89 sec) dftd3bj_t4.inp -84.2983390350 OK ( 2.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dft-vdw-corr-3 (50 of 243) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-libxc (58 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.02 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.02 sec) 1Ne_PBE0.inp -128.836041444427 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443194966 OK ( 7.46 sec) 3H2_PBE.inp -0.79527067237464 OK ( 12.23 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 7.83 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 12.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-xc (55 of 243) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ps-implicit-2-2 (59 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414315 OK ( 9.11 sec) H2-block-02.inp -5.92585104414315 OK ( 8.82 sec) H2-block-03.inp -5.92585104414315 OK ( 9.10 sec) H2-block-04.inp -5.92585104414315 OK ( 8.67 sec) H2-block-05.inp -6.05772455347402 OK ( 2.20 sec) H2-block-06.inp -5.79943194406138 OK ( 14.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hfx-block (52 of 243) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-1 (60 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072631 OK ( 6.96 sec) CH3-PBE0.inp -7.36936246289281 OK ( 5.28 sec) CH3-PBE0_TC.inp -7.35880126708421 OK ( 12.88 sec) CH4-HSE06.inp -8.07752172778331 OK ( 4.92 sec) CH4-PBE0.inp -8.07859057522324 OK ( 3.90 sec) CH4-PBE0_TC.inp -8.06493647353852 OK ( 8.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hfx-wfn-fitting (56 of 243) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-6-2 (61 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055441 OK ( 3.38 sec) H2O-ls-emd-ewindow.inp 0.05293807927657 OK ( 2.41 sec) H2O-ls-emd-ngs.inp -17.02550719537104 OK ( 1.15 sec) H2O-ls-rtp-bch.inp -17.08907706661390 OK ( 1.33 sec) H2O-ls-rtp.inp -17.08907732640686 OK ( 2.13 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 0.59 sec) H2O-ls-emd-scf-restart.inp -17.08906866055441 OK ( 0.91 sec) H2O-ls-emd-mcweeny.inp -17.08906866055428 OK ( 2.94 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987335974 OK ( 1.01 sec) emd-KG.inp -18.11820168793887 OK ( 1.81 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 1.77 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.57 sec) H2O-ls-emd-mixing.inp -17.08894042535993 OK ( 5.94 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817139 OK ( 32.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ls-rtp (53 of 243) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-12 (62 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543738 OK ( 0.41 sec) geo_opt_cg_2pnt.inp -35.282422123859654 OK ( 0.33 sec) geo_opt_cg_fit.inp -35.282422125840114 OK ( 0.76 sec) geo_opt_cg_gold.inp -35.282422125930736 OK ( 0.65 sec) geo_opt_lbfgs.inp -35.282422125160920 OK ( 0.26 sec) cell_opt_direct_bfgs.inp -35.644084205321661 OK ( 0.56 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340718 OK ( 0.71 sec) cell_opt_direct_cg_gold.inp -35.644084195146753 OK ( 1.78 sec) cell_opt_direct_lbfgs.inp -35.644084204157735 OK ( 0.39 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653614 OK ( 2.43 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152120215 OK ( 1.16 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939386 OK ( 2.67 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084203375051 OK ( 2.36 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084196487050 OK ( 0.84 sec) cs_geo_opt_bfgs.inp -34.165775691654964 OK ( 0.49 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241936 OK ( 0.43 sec) cs_geo_opt_cg_fit.inp -34.165775838192218 OK ( 0.94 sec) cs_geo_opt_cg_gold.inp -34.165775835825677 OK ( 0.88 sec) cs_geo_opt_lbfgs.inp -34.165775670048312 OK ( 0.17 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233526 OK ( 0.77 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049055 OK ( 0.57 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869391345 OK ( 2.19 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212178 OK ( 0.26 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767862 OK ( 1.34 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395791298776 OK ( 0.78 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859463386 OK ( 1.53 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865580854 OK ( 1.34 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395825286131 OK ( 0.85 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266696 OK ( 0.49 sec) cell_sym_cubic.inp -129.122479135793782 OK ( 1.71 sec) cell_sym_hexagonal.inp -129.052065331260451 OK ( 2.25 sec) cell_sym_monoclinic.inp -129.286370315391878 OK ( 2.17 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702921608 OK ( 1.70 sec) cell_sym_none.inp -129.286370331747349 OK ( 2.12 sec) cell_sym_orthorhombic.inp -129.286369453513998 OK ( 1.72 sec) cell_sym_rhombohedral.inp -129.034371050828753 OK ( 1.52 sec) cell_sym_tetragonal_ab.inp -129.236924370032085 OK ( 1.69 sec) cell_sym_tetragonal_ac.inp -129.221951276352854 OK ( 1.67 sec) cell_sym_tetragonal_bc.inp -129.123186086819885 OK ( 1.47 sec) cell_sym_tetragonal.inp -129.236924357947544 OK ( 1.54 sec) cell_sym_triclinic.inp -129.286370321848665 OK ( 1.90 sec) cell_opt_constraint_none.inp -1210.562919201779778 OK ( 1.38 sec) cell_opt_constraint_xy.inp -1210.460826328734129 OK ( 1.37 sec) cell_opt_constraint_z.inp -1210.524637046899215 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-opt (51 of 243) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-lvlshift (63 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 57.78 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 11.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/SE/regtest-force-mixing (54 of 243) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-plus_u (64 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 3.28 sec) H2O_tddfpt-t-1.inp 0.304926E+00 OK ( 4.90 sec) NO_tddfpt-s-1.inp 0.403576E+00 OK ( 9.60 sec) NO_tddfpt-t-1.inp 0.370466E+00 OK ( 9.31 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 3.43 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 4.12 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 10.80 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 3.30 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 4.73 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 8.87 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 10.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-tddfpt (57 of 243) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-embed (65 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886947 OK ( 15.56 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 17.56 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 9.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ps-implicit-2-2 (59 of 243) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ps-implicit-1-3 (66 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249490 OK ( 7.34 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 7.40 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272538 OK ( 7.16 sec) si8_noort_broy_wc_direct_ene.inp 555.1772185632 OK ( 7.41 sec) si8_lsd_broy_stm.inp -30.92831595105482 OK ( 2.95 sec) si8_lsd_broy_wc_ene.inp 1440.4657846426 OK ( 2.42 sec) si8_lsd_broy_wc.inp 2032.3804966924 OK ( 2.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-6-2 (61 of 243) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-admm-4 (67 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581142 OK ( 2.86 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 3.45 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454131 OK ( 3.56 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 7.23 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581145 OK ( 2.56 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997487 OK ( 2.72 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454521 OK ( 5.92 sec) H2O-tpssx_libxc.inp -33.88300963207325 OK ( 1.27 sec) diamond_br89_libxc_uks.inp -11.06581614935770 OK ( 17.79 sec) diamond_br89_libxc.inp -11.06581614935770 OK ( 9.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-libxc (58 of 243) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/ATOM/regtest-1 (68 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205271741 OK ( 0.27 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 4.05 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 0.57 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 0.79 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.32 sec) H2O-qmmm-gauss-5.inp -16.86188849951897 OK ( 0.56 sec) H2O-qmmm-gauss-6.inp -16.78375982392698 OK ( 0.60 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 0.58 sec) H2O-qmmm-gauss-8.inp -16.87501328402680 OK ( 0.53 sec) H2O-qmmm-gauss-9.inp -16.69361998788067 OK ( 0.46 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 0.47 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.82 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 0.59 sec) H2O-qmmm-gauss-13.inp -16.67363982385441 OK ( 1.11 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 0.97 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 2.80 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.67 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.07 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.16 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.00 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 1.96 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 10.24 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359774 OK ( 14.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-1 (60 of 243) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gw-ic-model (69 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 5.52 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 5.13 sec) c2h2-gpw-off.inp -12.47387109222237 OK ( 5.53 sec) c2h2-gpw-off.inp 0.261219 OK ( 5.64 sec) c2h2-gpw-reduce.inp -12.47387109222236 OK ( 5.57 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 5.56 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 5.56 sec) c2h2-gpw-restore.inp 0.261219 OK ( 5.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-lvlshift (63 of 243) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-almo-md (70 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133889 OK ( 1.29 sec) H2O-rks-otcg.inp 0.00810424610922 OK ( 1.87 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 1.32 sec) H2O-uks-otcg.inp 0.00708256763050 OK ( 2.93 sec) H2O-rks-diag-mulliken.inp 0.04016461184323 OK ( 1.22 sec) H2O-rks-otcg-mulliken.inp 0.04016161499414 OK ( 2.17 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 1.50 sec) H2O-uks-otcg-mulliken.inp 0.04340807278567 OK ( 2.37 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 0.60 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.25 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 0.94 sec) H2O-uks-otcg-lowdin.inp 0.03279099850742 OK ( 1.21 sec) H2O-rks-u_ramping.inp 0.04016157928831 OK ( 4.36 sec) H2O-uks-u_ramping.inp 0.04016672577536 OK ( 7.40 sec) H2O-rks-u_ramping_reset.inp 0.04016030392499 OK ( 5.85 sec) H2O-uks-u_ramping_reset.inp 0.04016518527889 OK ( 9.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-plus_u (64 of 243) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-pao-1 (71 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 0.64 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 0.68 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.13 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.11 sec) water_massive.inp -0.643671130284E+01 OK ( 0.64 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 0.70 sec) acn-3.inp - OK ( 0.72 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.17 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.13 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.18 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.12 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.68 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.33 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.41 sec) test_pair.inp -0.138093943980071 OK ( 0.07 sec) test_ub1.inp 3.217393655177664 OK ( 0.02 sec) test_ub2.inp 2.580760859555949 OK ( 0.02 sec) mfi.inp 0.433855168086E+00 OK ( 0.86 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 0.68 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 0.68 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 0.72 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.12 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.12 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.33 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.30 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 0.63 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 0.72 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.81 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 0.73 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 0.78 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.78 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 0.78 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 0.66 sec) interface.inp -0.582242994901E+00 OK ( 0.10 sec) interface-2.inp - OK ( 0.09 sec) mfi_geo.inp 0.1229559807 OK ( 0.50 sec) mfi_geo2.inp 0.0119785072 OK ( 1.15 sec) mfi_geo3.inp 0.0000039863 OK ( 1.38 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.61 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.55 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.57 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.51 sec) argon_opt_cell.inp -0.1961397843 OK ( 9.96 sec) argon_opt_cell_ks.inp -0.1951755562 OK ( 8.06 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.92 sec) Si_tersoff.inp -4.9278652447 OK ( 1.81 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.41 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.37 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.11 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.10 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-2019-07-19_19-39-22/tests/Fist/regtest-12 (62 of 243) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ri-mp2 (72 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.40 OK ( 13.13 sec) IC_wavefunction_update.inp -2.50 OK ( 10.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gw-ic-model (69 of 243) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-almo-2 (73 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 3.35 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824591 OK ( 3.00 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540836 OK ( 2.92 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824590 OK ( 2.90 sec) MD-1.inp -8.09070010110268 OK ( 10.62 sec) MD-2_OT.inp -8.08815690727261 OK ( 9.90 sec) MD-2_no_OT.inp -8.08817594712133 OK ( 9.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-admm-4 (67 of 243) done in 47.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 9.44 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 8.52 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739783 OK ( 1.67 sec) Ar_spatial_dep_dielec.inp -33.08869360710990 OK ( 6.64 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 18.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ps-implicit-1-3 (66 of 243) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nonortho (74 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gapw-4 (75 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653635 OK ( 7.85 sec) almo-md-full-x-then-scf.inp -136.986095053499241 OK ( 12.11 sec) almo-md-no-aspc.inp -136.473484271103132 OK ( 4.26 sec) xalmo-scf-md.inp -136.705599282831741 OK ( 7.83 sec) almo-md.inp -136.622582483465862 OK ( 4.74 sec) almo-md-wannier.inp -136.473478972490199 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-almo-md (70 of 243) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/SE/regtest (76 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/ATOM/regtest-1 Ac.inp -24338.791030114338 OK ( 0.10 sec) Ag.inp -5315.691187428878 OK ( 0.41 sec) Al.inp -242.815232497790 OK ( 0.24 sec) Am.inp -30427.792798441995 OK ( 0.51 sec) Ar.inp -526.694446799817 OK ( 0.24 sec) As.inp -2260.822276847681 OK ( 0.34 sec) At.inp -21838.167125322849 OK ( 0.06 sec) Au.inp -19017.203789898318 OK ( 0.14 sec) Ba.inp -8135.267022793142 OK ( 0.13 sec) Be.inp -12.028666750855 OK ( 0.05 sec) Bi.inp -21538.492056252475 OK ( 0.60 sec) B.inp -24.642996122822 OK ( 0.29 sec) Bk.inp -29092.102935137074 OK ( 0.25 sec) Br.inp -2573.230344502088 OK ( 0.05 sec) Ca.inp -36.624348718726 OK ( 0.07 sec) Cd.inp -4755.162250522520 OK ( 0.03 sec) Ce.inp -7580.953295739650 OK ( 0.20 sec) Cf.inp -32945.088998311163 OK ( 0.12 sec) C.inp -37.800453482379 OK ( 0.23 sec) Cl.inp -12.014421996940 OK ( 0.06 sec) Cm.inp -32145.587504855845 OK ( 0.13 sec) Co.inp -1380.064008932945 OK ( 0.20 sec) Cr.inp -1048.280115347610 OK ( 0.23 sec) Cs.inp -7783.852858866962 OK ( 0.37 sec) Cu.inp -1660.947580362266 OK ( 0.41 sec) Dy.inp -12424.359254432469 OK ( 0.33 sec) Er.inp -13365.376348109769 OK ( 0.29 sec) Es.inp -28975.418149043573 OK ( 0.04 sec) Eu.inp -11038.900942216269 OK ( 0.35 sec) Fe.inp -1269.185907354049 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.06 sec) Fm.inp -31274.345815344746 OK ( 0.25 sec) Fr.inp -24256.533496930304 OK ( 0.28 sec) Ga.inp -141.305136524845 OK ( 0.09 sec) Gd.inp -10382.687670791609 OK ( 0.21 sec) Ge.inp -2076.605271023549 OK ( 0.47 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084746 OK ( 0.23 sec) Hg.inp -18489.969415112191 OK ( 0.55 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656393 OK ( 0.28 sec) I.inp -6277.337937891360 OK ( 0.03 sec) In.inp -5742.002592064518 OK ( 0.35 sec) Ir.inp -16809.392853649337 OK ( 0.38 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503379 OK ( 0.09 sec) La.inp -8907.178393448172 OK ( 0.10 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558769 OK ( 0.16 sec) Lu.inp -13847.754838319988 OK ( 0.09 sec) Md.inp -32034.920390459163 OK ( 0.16 sec) Mg.inp -199.838235999814 OK ( 0.05 sec) Mn.inp -1148.426745992361 OK ( 0.19 sec) Mo.inp -7.280764062212 OK ( 0.07 sec) Na.inp -162.164361900050 OK ( 0.51 sec) Nb.inp -3788.706944734604 OK ( 0.15 sec) Nd.inp -9285.360557295469 OK ( 0.50 sec) Ne.inp -128.741292431383 OK ( 0.41 sec) Ni.inp -1507.584369129009 OK ( 0.39 sec) N.inp -54.324392743876 OK ( 0.07 sec) No.inp -32781.062987846977 OK ( 0.11 sec) Np.inp -26324.227023421903 OK ( 0.10 sec) O.inp -74.916452218172 OK ( 0.08 sec) Os.inp -16293.593739778882 OK ( 0.18 sec) Pa.inp -25009.637645804327 OK ( 0.21 sec) Pb.inp -19523.620036653545 OK ( 0.45 sec) Pd.inp -4937.941493761923 OK ( 0.41 sec) P.inp -341.025422074613 OK ( 0.66 sec) Pm.inp -9651.249736044905 OK ( 0.22 sec) Po.inp -20670.502303047491 OK ( 0.22 sec) Pr.inp -8895.969300207924 OK ( 0.22 sec) Pt.inp -16995.855824396447 OK ( 0.20 sec) Pu.inp -27028.459891878836 OK ( 0.42 sec) Ra.inp -14723.104398983778 OK ( 0.12 sec) Rb.inp -2936.319637163678 OK ( 0.48 sec) Re.inp -15779.783125021460 OK ( 0.12 sec) Rh.inp -4682.991529519675 OK ( 0.07 sec) Rn.inp -21819.776384259429 OK ( 0.48 sec) Ru.inp -4438.882360361487 OK ( 0.20 sec) Sb.inp -6310.230407621432 OK ( 0.22 sec) Sc.inp -758.665287388327 OK ( 0.17 sec) Se.inp -2401.120959563853 OK ( 0.31 sec) Si.inp -289.360567005379 OK ( 0.24 sec) S.inp -398.093297681921 OK ( 0.24 sec) Sm.inp -10038.122558654821 OK ( 0.40 sec) Sn.inp -6019.814831869672 OK ( 0.23 sec) Sr.inp -3129.388218546489 OK ( 0.18 sec) Ta.inp -14795.474901677388 OK ( 0.25 sec) Tb.inp -11229.649115708387 OK ( 0.15 sec) Tc.inp -4206.714144398888 OK ( 0.11 sec) Te.inp -6614.277191170432 OK ( 0.33 sec) Th.inp -24362.665311390010 OK ( 0.40 sec) Ti.inp -849.069869775763 OK ( 0.29 sec) Tl.inp -18964.980392422749 OK ( 0.14 sec) Tm.inp -12943.673231341261 OK ( 0.41 sec) U.inp -25598.130377186058 OK ( 0.66 sec) V.inp -941.660675122609 OK ( 0.08 sec) W.inp -15283.018032218415 OK ( 0.28 sec) Xe.inp -5307.534782330837 OK ( 0.17 sec) Yb.inp -13395.794054369186 OK ( 0.13 sec) Y.inp -3333.557345854179 OK ( 0.11 sec) Zn.inp -1699.535304184784 OK ( 0.07 sec) Zr.inp -3536.662607697576 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/ATOM/regtest-1 (68 of 243) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-7-2 (77 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nonortho graphite.inp -0.192814784489E+02 OK ( 0.94 sec) graphite2.inp -0.192700098611E+02 OK ( 1.01 sec) graphite3.inp -0.192814784386E+02 OK ( 0.94 sec) graphite-stm.inp - OK ( 7.46 sec) graphite-lumo.inp -15.517030 OK ( 1.91 sec) graph_b111.inp 2.15955388E+01 OK ( 7.69 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 11.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nonortho (74 of 243) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nmr-uks-1 (78 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911983 OK ( 0.76 sec) H2_pao_exp.inp -1.160920889690758 OK ( 12.23 sec) H2_pao_fock.inp -1.160920879044446 OK ( 11.10 sec) H2_pao_rotinv.inp -1.160920882471174 OK ( 3.09 sec) H2_pao_gth.inp -1.160920853940897 OK ( 7.24 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.11 sec) H2_pao_exp_checkgrad.inp - OK ( 1.56 sec) H2_pao_fock_checkgrad.inp - OK ( 3.24 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.02 sec) H2_pao_gth_checkgrad.inp - OK ( 6.50 sec) H2_pao_fock_checkforces.inp - OK ( 2.52 sec) H2_pao_rotinv_checkforces.inp - OK ( 2.49 sec) H2O_hybrid_ML.inp -17.187378917394309 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-pao-1 (71 of 243) done in 64.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992089 OK ( 2.59 sec) almo-no-deloc.inp -137.557304848837759 OK ( 2.13 sec) s-almo-no-deloc.inp -376.100811006942365 OK ( 3.33 sec) FH-chain.inp -98.108319996672236 OK ( 3.03 sec) ion-pair.inp -115.006279649270709 OK ( 21.90 sec) LiF.inp -127.539319485643148 OK ( 5.25 sec) zero-electron-frag.inp -98.728605260047274 OK ( 4.67 sec) matrix-iterate.inp -127.379124535900800 OK ( 6.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-almo-2 (73 of 243) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hybrid-4 (80 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hfx-periodic (79 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.056222251243568 OK ( 9.85 sec) RI_MP2_H2O_MME.inp -17.054236985658743 OK ( 2.08 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834599 OK ( 4.38 sec) RI_MP2_CH3.inp -7.285019528816030 OK ( 11.09 sec) opt_basis_O_ext_init.inp -0.09704622651033 OK ( 6.17 sec) opt_basis_O_auto_gen.inp -0.09700204419056 OK ( 6.68 sec) opt_basis_O_num_func.inp -0.09706592506219 OK ( 5.72 sec) RI_MP2_CH3_auto.inp -7.284947608511058 OK ( 10.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ri-mp2 (72 of 243) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gapw (81 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gapw-4 CO.inp -111.98853660284675 OK ( 0.58 sec) CO_xastpxfh.inp -92.34078808084648 OK ( 1.54 sec) CO_xastpxfh_locall.inp -92.76703520816083 OK ( 2.08 sec) CO_xastpxfh_150Ry.inp -92.84739365620341 OK ( 2.80 sec) CO_xastpxfh_pdos.inp -92.34078808084648 OK ( 2.84 sec) H2O_gpw.inp -17.10774257571106 OK ( 2.47 sec) Ne-BP.inp -128.04346037104077 OK ( 2.88 sec) H2O_gpw_full_gapw.inp -17.10774257571134 OK ( 2.29 sec) H2O_Onopaw.inp -17.10774257571141 OK ( 2.48 sec) H2O_allnopaw.inp -16.14000416608090 OK ( 8.68 sec) H2O_Hnopaw_pp.inp -14.67461511721985 OK ( 0.36 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.01 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 0.98 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.03 sec) H2O_Onopaw_gop.inp -17.10699808931056 OK ( 2.14 sec) Fe.inp -1169.32261586004188 OK ( 0.62 sec) H2O_constant_extpot_GAPW.inp -17.15693243216037 OK ( 2.17 sec) H2O_uniform_efield_GAPW.inp -17.15696477358600 OK ( 3.66 sec) O2_xas_beta_spin.inp -20.79715367779684 OK ( 3.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gapw-4 (75 of 243) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nmr-6 (82 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.19 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482422974 OK ( 0.21 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549266 OK ( 0.32 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.30 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672373 OK ( 0.41 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.39 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333243 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699536 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 0.41 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535765 OK ( 0.31 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.32 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843842 OK ( 0.39 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.34 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055707 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735651 OK ( 0.36 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522574 OK ( 0.49 sec) UO2-switch2binary_restart-1.inp -77.426302152735076 OK ( 0.42 sec) UO2-switch2binary_restart-2.inp -77.379440574247909 OK ( 0.46 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358921 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737816 OK ( 0.94 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 1.10 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617041 OK ( 0.91 sec) UO2-2x2x2-genpot_units.inp -77.461096432231159 OK ( 0.51 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.29 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309471 OK ( 0.51 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722245 OK ( 0.37 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 0.72 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455317 OK ( 0.27 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101319 OK ( 0.59 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618369 OK ( 0.38 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459894 OK ( 0.83 sec) UO2-2x2x2-cascade-1.inp -77.223324647988534 OK ( 2.49 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455317 OK ( 0.26 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089553 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 0.30 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266393 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972895 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232766 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377254 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543701 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549266 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915521 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.31 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070509 OK ( 0.42 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068093 OK ( 0.23 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070594 OK ( 0.22 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853825 OK ( 0.82 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827848425 OK ( 0.17 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854734 OK ( 0.18 sec) UO2-4x4x4-fixd.inp -619.588154772237658 OK ( 0.60 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 0.87 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 0.93 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.18 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-7-2 (77 of 243) done in 55.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.50 sec) mol.inp -0.713831957463E+02 OK ( 14.59 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.19 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.20 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.05 sec) water_3_fdbg.inp -348.94150458005095 OK ( 1.28 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 1.42 sec) water_3_full.inp -12.8190719912 OK ( 0.85 sec) water_3_full_num.inp -12.8190719693 OK ( 0.82 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.68 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.65 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.63 sec) zwitt.inp -0.336338875788E+02 OK ( 3.27 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 5.47 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 5.52 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 5.15 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 6.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/SE/regtest (76 of 243) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-cdft (84 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ot-1 (83 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.32 sec) CH4-PBE0_TC.inp -7.94392207396058 OK ( 3.92 sec) CH3-PBE0_TC.inp -7.34351803812911 OK ( 4.22 sec) CH3-PBE0_TC_LRC.inp -7.35848767040132 OK ( 6.61 sec) CH4-PBE0_TC_LRC.inp -7.96099821194751 OK ( 4.83 sec) farming-1.inp - OK ( 7.82 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853491 OK ( 1.50 sec) Ne-periodic-shortrange.inp -772.98184640120996 OK ( 5.87 sec) wB97X-V.inp -1.11098988553660 OK ( 2.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hybrid-4 (80 of 243) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest-2-2 (85 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414227 OK ( 0.53 sec) H2O-gapw-all.inp -75.88129901176889 OK ( 0.64 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.33 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.30 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.33 sec) H2O-gapwxc-gth.inp -17.16421780562203 OK ( 0.97 sec) H2S-gapw.inp -11.26886317833802 OK ( 0.42 sec) HF_gapw_all_LB.inp -98.78814781391758 OK ( 0.66 sec) OF_gapw_all_lsd_LB.inp -174.10093734929131 OK ( 1.39 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.30 sec) He2-all.inp -5.00398521082516 OK ( 0.57 sec) He2-all-md.inp -5.02915069982269 OK ( 2.91 sec) H2O-gapw-gth-pvh.inp -17.16034506414225 OK ( 0.58 sec) H2O-gapw-all_noortho.inp -75.88145710711666 OK ( 1.14 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.47 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.39 sec) Be_GAPW.inp -14.78558413889261 OK ( 0.37 sec) Na_atom.inp -154.80563563671731 OK ( 2.63 sec) h2o_dist.inp -17.10541211310300 OK ( 1.26 sec) H2S-gapw-gop.inp -11.25667348915576 OK ( 1.11 sec) H2S-gapw-ot.inp -11.03318649902916 OK ( 0.48 sec) H2S-gapw-gop-ot.inp -11.25777225793770 OK ( 1.19 sec) xrd.inp - OK ( 0.83 sec) HF_gapw_TPSS.inp -100.48458714818968 OK ( 13.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gapw (81 of 243) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gapw-1 (86 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681314E+03 OK ( 4.78 sec) O2-UKS-NMR-2.inp 0.681804E+03 OK ( 5.04 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 4.30 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 1.77 sec) O2-UKS-NMR-5.inp 0.681849E+03 OK ( 4.74 sec) O2-UKS-NMR-6.inp 0.681804E+03 OK ( 4.69 sec) O2-UKS-NMR-7.inp 0.681056E+03 OK ( 5.01 sec) O2-UKS-NMR-8.inp 0.681851E+03 OK ( 5.12 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 4.46 sec) O2-UKS-NMR-10.inp 0.681071E+03 OK ( 5.25 sec) O2-UKS-NMR-11.inp 0.681793E+03 OK ( 5.36 sec) O2-UKS-NMR-12.inp 0.679905E+03 OK ( 5.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nmr-uks-1 (78 of 243) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ps-implicit-1-1 (87 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501110 OK ( 2.43 sec) H2O-trunc-auto.inp -75.99943504501111 OK ( 2.52 sec) H2O-coul-0.inp -76.02314790926962 OK ( 1.84 sec) H2O-trunc-auto-md.inp -0.752385976692E+02 OK ( 4.11 sec) CH3-trunc-auto.inp -39.13005531258013 OK ( 2.65 sec) CH3-trunc-1.inp -39.36116309691599 OK ( 3.24 sec) CH3-trunc-auto-md.inp -0.387264302096E+02 OK ( 6.28 sec) CH3-coul-0.inp -39.39910229688965 OK ( 2.67 sec) h2o-respa.inp -76.02310918725986 OK ( 13.55 sec) h2o-respa_restart.inp -76.02267217092309 OK ( 9.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hfx-periodic (79 of 243) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-pao-4 (88 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.00 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 0.96 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.17 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 1.82 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.31 sec) no-gapw-1.inp 0.243661E+04 OK ( 4.98 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.72 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.21 sec) no-gapw-4.inp 0.380130E+03 OK ( 4.21 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.54 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 1.89 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.28 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 4.60 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 4.85 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.16 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.67 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.14 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 0.83 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.08 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.48 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.17 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nmr-6 (82 of 243) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-pod (89 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942797 OK ( 1.76 sec) HeH-water-cdft-state-1.inp - OK ( 8.73 sec) HeH-water-cdft-state-2.inp - OK ( 5.43 sec) HeH-water-mixed-cdft-1.inp 0.318940758389 OK ( 2.50 sec) HeH-water-mixed-cdft-2.inp 0.318940758389 OK ( 3.32 sec) HeH-water-mixed-cdft-3.inp -2.564762048085732 OK ( 6.22 sec) HeH-water-mixed-cdft-4.inp -2.564762048163566 OK ( 8.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-cdft (84 of 243) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-5 (90 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ot-1 H2O.inp -17.13993164015303 OK ( 0.89 sec) H2O-print.inp -17.13993164015303 OK ( 2.51 sec) H2O-OT-1.inp -17.13993288492849 OK ( 1.17 sec) H2O-OT-2.inp -17.13993271168248 OK ( 0.97 sec) H2O-OT-3.inp -17.14010565282604 OK ( 3.08 sec) H2O-OT-4.inp -17.13983663781180 OK ( 0.60 sec) H2O-OT-5.inp -17.14028119979586 OK ( 0.39 sec) H2O-OT-6.inp -17.14023441029535 OK ( 1.89 sec) H2-1.inp -0.81434928939886 OK ( 1.06 sec) H2-2.inp -0.80551808334119 OK ( 0.82 sec) H2-3.inp -0.81893458480537 OK ( 1.00 sec) Ar-14.inp -20.95260103651541 OK ( 0.25 sec) Ar-15.inp -20.94915328744441 OK ( 0.31 sec) Ar-16.inp -20.95260103651541 OK ( 0.22 sec) Ar-17.inp -20.94915310647809 OK ( 0.24 sec) Ar-18.inp -20.95260103651541 OK ( 0.23 sec) Ar-19.inp -20.94915329488925 OK ( 0.29 sec) Ar-20.inp -20.95260103651541 OK ( 0.23 sec) Ar-21.inp -20.94915329581158 OK ( 0.33 sec) H2O-7.inp -16.61131961071498 OK ( 0.36 sec) H2O-8.inp -16.81098264028682 OK ( 1.27 sec) H2O-9.inp -16.81101028499617 OK ( 0.83 sec) H2O-10.inp -16.81101154767016 OK ( 0.83 sec) H2O-OT-ASPC-1.inp -17.13993294716182 OK ( 1.60 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 1.25 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 1.82 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 1.79 sec) H2O-OT-ASPC-5.inp -17.13993068757216 OK ( 1.07 sec) H2O-OT-ASPC-6.inp -17.13941008471566 OK ( 0.82 sec) H2O-bs_input.inp -17.13993294311398 OK ( 0.81 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 2.11 sec) H2O-broyden-2.inp -17.16049547966206 OK ( 2.24 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 1.66 sec) H2O-magnetic.inp 0.00000000 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ot-1 (83 of 243) done in 51.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725437947 OK ( 4.01 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 4.68 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 9.21 sec) Ar_mixed_cylindrical.inp -21.07447169544876 OK ( 9.55 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467316 OK ( 1.22 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 1.24 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 2.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ps-implicit-1-1 (87 of 243) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nmr-1 (91 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ot-2 (92 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360950912 OK ( 19.33 sec) H2O_H2_pbe_mp2.inp -18.317851232516293 OK ( 18.25 sec) H2O_H2_pbe_rpa_restart.inp -18.361086664746747 OK ( 6.36 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805908106 OK ( 35.66 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711924 OK ( 6.12 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558196 OK ( 6.12 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 11.17 sec) H2O_H2_pbe_grid.inp -18.324624974105625 OK ( 15.46 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387300 OK ( 5.19 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378218 OK ( 5.21 sec) H_H_given_embed.inp -0.490806789474798 OK ( 2.33 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164517 OK ( 30.41 sec) H2O_H2_pbe_FAB.inp -18.382658542703130 OK ( 23.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-embed (65 of 243) done in 192.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-almo-1 (93 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005036 OK ( 6.62 sec) H2_dist_0.9_pao.inp -1.153696829898632 OK ( 7.00 sec) H2_dist_1.2_pao.inp -1.105593015894111 OK ( 5.99 sec) H2_dist_0.9_GP.inp -1.153605590904075 OK ( 0.45 sec) H2_dist_0.9_NN.inp -1.153602373734739 OK ( 2.40 sec) H2_dist_0.9_LAZY.inp -1.153510619357880 OK ( 0.45 sec) H2_GP_pot_checkforces.inp - OK ( 3.12 sec) H2_GP_overlap_checkforces.inp - OK ( 2.77 sec) H2_GP_r12_checkforces.inp - OK ( 3.02 sec) H2_LAZY_checkforces.inp - OK ( 2.95 sec) H2_NN_r12_checkforces.inp - OK ( 4.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-pao-4 (88 of 243) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-1-4 (94 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488258178 OK ( 2.30 sec) ZrF2-PM6.inp -986.05934590959816 OK ( 0.78 sec) Hg_cat.inp -17.60873200000000 OK ( 0.12 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.04 sec) Fe2.inp -841.18110698087833 OK ( 0.27 sec) FeC.inp -545.05816363206441 OK ( 0.37 sec) FeH_1cat.inp -427.83088810217509 OK ( 0.23 sec) FeH_7cat.inp -144.32569270051397 OK ( 0.33 sec) FeH_8cat.inp -46.77363824958218 OK ( 0.27 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.05 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342579 OK ( 1.81 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488258178 OK ( 2.31 sec) CH3Cl2.inp -675.24590158166939 OK ( 1.48 sec) c2h5cl.inp -567.95662868872773 OK ( 12.29 sec) sio2.inp -655.26147156431944 OK ( 4.05 sec) stp1.inp -1789.84713338782808 OK ( 0.19 sec) stp2.inp -1866.80999960500162 OK ( 0.23 sec) stp3.inp -1830.57737362865873 OK ( 0.27 sec) stp4.inp -1855.59205973408143 OK ( 0.25 sec) stp6.inp -1789.84713338782808 OK ( 0.22 sec) scan_zn_1w_cp2k.inp -282.31129947389235 OK ( 2.59 sec) zn_1w_debug.inp -329.29454943697260 OK ( 11.28 sec) H2O-32.inp -10178.11028409535720 OK ( 2.51 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.34 sec) 2h2o_disp1.inp -649.05174548613354 OK ( 0.17 sec) 2h2o_disp2.inp -649.05174548613354 OK ( 0.15 sec) 2h2o_disp3.inp -649.14047694570957 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest-2-2 (85 of 243) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest-3-4 (95 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gapw-1 CO.inp -110.24233125204853 OK ( 0.34 sec) CO_xastphh.inp -100.25171072119454 OK ( 0.70 sec) CO_xastphh_r.inp -90.51322995242347 OK ( 1.25 sec) CO_xastpfh.inp -79.09997117400218 OK ( 1.69 sec) CH3SH_xastpfh_overlap.inp -430.51912534155196 OK ( 12.75 sec) CH3SH_xastpfh_list.inp -430.51907934798305 OK ( 3.68 sec) c8_pmix_gapw_all.inp -302.63376739633406 OK ( 3.63 sec) c8_pmix_gapw_all_xashh.inp -297.77088288764219 OK ( 2.96 sec) c8_broy_gapw_all.inp -303.76231051465669 OK ( 0.89 sec) c8_broy_gapw_all_xashh.inp -296.95066303780055 OK ( 7.01 sec) CO_xastpfh_gsot.inp -79.09997113686532 OK ( 2.83 sec) CO_xastpflex.inp -104.77564814885729 OK ( 6.39 sec) CO_xastpflex_c0.3l0.7.inp -96.35056119614160 OK ( 1.04 sec) CO_xastpflex_c0.3.inp -96.24333752602622 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gapw-1 (86 of 243) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mp2-3 (96 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878434 OK ( 4.82 sec) CH3_GPW.inp -7.299545145780589 OK ( 7.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mp2-3 (96 of 243) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sccs-2 (97 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549435 OK ( 7.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sccs-2 (97 of 243) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dm-ls-scf-3 (98 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 10.70 sec) JAC_us.inp -0.123302841454E+03 OK ( 10.50 sec) JAC_gen.inp -0.125331681881E+03 OK ( 10.83 sec) arginine.inp 0.109450724370E+00 OK ( 0.27 sec) arginine0.inp 0.115267385339E+00 OK ( 0.19 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.26 sec) water_reord.inp 0.183700943310E-02 OK ( 0.70 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.35 sec) liquid.inp -0.857747949868E+02 OK ( 1.17 sec) wat125.inp -0.201482786158E+01 OK ( 0.41 sec) wat125_Tanneal.inp 125.767 OK ( 0.33 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.32 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.70 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.07 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.10 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.33 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.72 sec) acn-2.inp - OK ( 0.78 sec) H2OFe-5_75-2.inp - OK ( 0.28 sec) I3.inp 0.130398739829E+02 OK ( 0.15 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-5 (90 of 243) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hole-funct (99 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336587 OK ( 1.96 sec) almo-guess.inp -137.653042893416256 OK ( 4.20 sec) almo-scf.inp -137.652214083887714 OK ( 4.64 sec) almo-d.inp -85.963944793608633 OK ( 9.50 sec) almo-fullx.inp -137.653899517584364 OK ( 2.51 sec) almo-fullx-then-scf.inp -137.653043387706020 OK ( 3.54 sec) almo-then-wannier.inp -137.653091046048388 OK ( 2.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-almo-1 (93 of 243) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/MC/regtest (100 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.26 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 1.72 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.26 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.00 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 1.50 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.47 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.12 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.13 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.31 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.13 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.18 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.38 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.38 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.16 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 8.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nmr-1 (91 of 243) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest-3-2 (101 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173586 OK ( 0.27 sec) N3-2.inp -29.65932125330417 OK ( 1.23 sec) N3-3.inp -29.49104040646014 OK ( 1.39 sec) N3-4.inp -29.21393266863416 OK ( 1.35 sec) N3-5.inp -29.50636857437733 OK ( 2.70 sec) N3-6.inp -29.47155900753395 OK ( 1.52 sec) N3-7.inp -29.34245996486473 OK ( 1.70 sec) N3-8.inp -27.49588880558368 OK ( 1.16 sec) N3-9.inp -29.51855566103673 OK ( 1.09 sec) N3-10.inp -29.76885496572859 OK ( 0.76 sec) H2O-sic-ad-1.inp -16.09479367270068 OK ( 0.44 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 0.56 sec) H-1.inp -0.48747822927140 OK ( 0.29 sec) H-2.inp -0.48747588716604 OK ( 0.24 sec) H2O-1.inp -15.42239209734337 OK ( 0.25 sec) H2O.inp -17.16150637178223 OK ( 0.96 sec) H2O-dist-1.inp -34.28553811387585 OK ( 0.45 sec) H2O-dist-2.inp -34.28553811387586 OK ( 0.48 sec) H2O-dist-3.inp -34.28553811387585 OK ( 0.44 sec) H2O-dist-4.inp -34.28553811387586 OK ( 0.41 sec) H2O-dist-8.inp -33.47012389900128 OK ( 0.22 sec) H2_trip.inp -0.71619563505473 OK ( 0.58 sec) C-sic-1.inp -5.25260234791278 OK ( 1.25 sec) C-sic-2.inp -5.28420620593517 OK ( 0.73 sec) C_ot.inp -5.33746454516253 OK ( 0.39 sec) C_fermi.inp -5.34109284627946 OK ( 0.34 sec) Al_fermi.inp -8.17296838750617 OK ( 1.24 sec) H2O-plan-2.inp - OK ( 1.12 sec) H2O-plan-3.inp - OK ( 2.54 sec) H2O-broy.inp -15.92280592861539 OK ( 0.39 sec) H2O-dist-17.inp -33.47012389900128 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ot-2 (92 of 243) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-bs (102 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668851705 OK ( 4.93 sec) Al2O3.inp -202.455703790500820 OK ( 2.29 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.97 sec) Co_complex.inp -134.129933982411785 OK ( 1.17 sec) N3_rp_md.inp -270.165560049583178 OK ( 7.85 sec) N3_dp_md.inp -270.165693708854860 OK ( 7.88 sec) N3_rp_dp_md.inp -270.165612978419006 OK ( 8.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest-3-4 (95 of 243) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dft-filtermat (103 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 8.03 sec) hellium-pbe-4A.inp -4.96152027219960 OK ( 15.25 sec) hellium-pbe-5A.inp -4.96149931119826 OK ( 11.68 sec) ethylene-pbe-4A.inp -26.56120428551344 OK ( 9.96 sec) furane-pbe-4A.inp -80.83277822270715 OK ( 25.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-pod (89 of 243) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nmr-4 (104 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.60 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 3.07 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.12 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.09 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.04 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345762 OK ( 2.09 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.12 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 2.61 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621586 OK ( 2.13 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.40 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.24 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 1.58 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 0.92 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 0.87 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.19 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 0.78 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.50 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 1.72 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.09 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.01 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.75 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.76 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.22 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.07 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.72 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.39 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 2.90 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-1-4 (94 of 243) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-7 (105 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931219 OK ( 2.79 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832474 OK ( 3.17 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 0.69 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 0.67 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.28 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730243 OK ( 1.35 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 0.58 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835235 OK ( 3.50 sec) CH_GV09_1.0.inp -4.43307760727058 OK ( 5.58 sec) H2O_GV09_1.0.inp -13.36025091212360 OK ( 6.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hole-funct (99 of 243) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-pol (106 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833351786 OK ( 4.58 sec) cu2cl6_m3_std.inp -169.43148291927821 OK ( 4.47 sec) cu2cl6_m1_clp6cud9.inp -183.98920658846154 OK ( 4.61 sec) cu2cl6_m3_clp6cud9.inp -183.76051966167850 OK ( 4.40 sec) o2.inp -31.67129696553402 OK ( 6.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-bs (102 of 243) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.39 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.34 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.23 sec) H2_curvy-1.inp -27.808687287777065 OK ( 1.11 sec) H2_curvy-2.inp -27.808687287777058 OK ( 2.85 sec) H2_curvy-3.inp -27.808687287777065 OK ( 1.25 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.28 sec) H2O-ewindow-01.inp -17.178459065016828 OK ( 5.85 sec) H2O-dft-ecube.inp -51.496123150108943 OK ( 3.69 sec) H2O-dipole.inp 0.48621123 OK ( 2.54 sec) H2O-restart-write.inp -51.496123150108936 OK ( 2.28 sec) H2O-restart-read.inp -51.496123419141639 OK ( 1.09 sec) H2O-restart-read-curvy.inp -51.496124074418269 OK ( 1.54 sec) H2O-curvy-prop.inp -17.163926787927871 OK ( 2.60 sec) H2O-dftb-tc2-1.inp -65.156509353902834 OK ( 0.29 sec) H2O-dftb-tc2-2.inp -65.156509348964889 OK ( 0.34 sec) ch4_DIIS-TRS4.inp -7.995026750654146 OK ( 0.51 sec) cho_DIIS-TRS4.inp -22.137028020221500 OK ( 0.94 sec) C_TRS4.inp -5.308482891211595 OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dm-ls-scf-3 (98 of 243) done in 41.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641250199 OK ( 3.95 sec) Si_bulk8-2.inp -31.297821641240862 OK ( 3.70 sec) Si_bulk8-3.inp -31.297821641289197 OK ( 3.99 sec) Si_bulk8-4.inp -31.297821641293691 OK ( 4.01 sec) Si_bulk8-5.inp -31.297821641855133 OK ( 3.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dft-filtermat (103 of 243) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ps-implicit-1-2 (108 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-6 (107 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest-2-1 (109 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396085 OK ( 1.88 sec) si8_broy_kry.inp -31.06534449812327 OK ( 2.88 sec) si8_broy_kry_r.inp -31.06537126804715 OK ( 6.03 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 2.74 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 2.69 sec) si8_broy_lsd.inp -31.14863007675820 OK ( 2.87 sec) md-01.inp -0.116386167897E+01 OK ( 5.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-7 (105 of 243) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dft-vdw-corr-2 (110 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.39 sec) MC_QS_restart.inp -51.34909000 OK ( 1.68 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.15 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.11 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.85 sec) canonical.inp 0.55333815 OK ( 0.15 sec) canonical_bias.inp 0.38566238 OK ( 0.45 sec) virial.inp -.723498E+03 OK ( 0.66 sec) hmc.inp -2.49775342 OK ( 11.04 sec) MC_QS_cluster.inp -123.50714373337355 OK ( 19.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/MC/regtest (100 of 243) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sparsity (111 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743420 OK ( 2.28 sec) H2O-3.inp -23.374149178307555 OK ( 7.21 sec) N3-rp_colvar.inp -270.215634431174863 OK ( 7.45 sec) Periclase.inp -44.998481897027887 OK ( 3.17 sec) Periclase_2.inp -42.823082239807263 OK ( 6.54 sec) H2O-MNDO-KDSOd.inp -351.37908064005427 OK ( 2.75 sec) LM-KSDO.inp -5270.28169316254935 OK ( 3.63 sec) LM-KSDO-D.inp -5270.37710158087339 OK ( 5.49 sec) SiO2.inp -2190.75485770726937 OK ( 7.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest-3-2 (101 of 243) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-admm-2 (112 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 4.51 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672462 OK ( 5.44 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209011 OK ( 5.67 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 1.04 sec) Ar_neumann.inp -21.07453252008565 OK ( 9.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ps-implicit-1-2 (108 of 243) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-double-hybrid-2 (113 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.66 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.44 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.21 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 5.79 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.63 sec) c2h2_list-1.inp 0.287924E+03 OK ( 3.01 sec) no_list-1.inp 0.111932E+04 OK ( 4.88 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 3.83 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.23 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.77 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.34 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.06 sec) o2-gapw-uks-restart-1.inp 0.754484E+03 OK ( 5.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nmr-4 (104 of 243) done in 48.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.10 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 7.03 sec) deca_cg.inp -0.710872118265617 OK ( 0.21 sec) deca_sc.inp -0.252779471272457 OK ( 0.32 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.04 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.06 sec) nacl_cg.inp -160.303854183954797 OK ( 1.03 sec) nacl_sc.inp -160.303854183864075 OK ( 1.99 sec) quartz_cg.inp 0.110910625643E+02 OK ( 10.60 sec) quartz_sc.inp 0.110910625668E+02 OK ( 12.77 sec) flibe.inp -0.117512040363E+01 OK ( 0.13 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.03 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-pol (106 of 243) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dm-ls-scf-1 (115 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest (114 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.16 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.30 sec) dftd3_t6.inp -84.2986351038 OK ( 2.22 sec) dftd3_t7.inp -84.2986244998 OK ( 2.35 sec) dftd3_t8.inp -0.00115782786021 OK ( 3.79 sec) dftd3_t9.inp -0.00115772641844 OK ( 1.49 sec) dftd3_t10.inp -0.00117296325816 OK ( 1.41 sec) dftd3_t11.inp -84.2986400085 OK ( 2.40 sec) dftd3_t12.inp -0.00117296325816 OK ( 1.38 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.45 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.49 sec) argon01.inp -85.04629442522665 OK ( 0.89 sec) argon02.inp -85.20827670474664 OK ( 0.77 sec) argon03.inp -84.84223598446212 OK ( 1.38 sec) argon04.inp -84.50690854765951 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dft-vdw-corr-2 (110 of 243) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-admm-dm (116 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 0.89 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 0.69 sec) JAC_distr.inp -0.123353543684E+03 OK ( 11.02 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.26 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.11 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.72 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.36 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 2.34 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.42 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 ( 0.69 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.65 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.53 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 0.61 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 0.70 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 0.63 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 0.60 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 0.66 sec) cubane_15.inp 0.1143720633 OK ( 0.33 sec) cubane_0.inp 0.1143720633 OK ( 0.37 sec) cf_genpot_debug.inp - OK ( 0.18 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 0.99 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 0.66 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.56 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.08 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.07 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.07 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.33 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.30 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.26 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.26 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-6 (107 of 243) done in 41.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587663 OK ( 0.99 sec) Ar-ref-2.inp -42.09263109461520 OK ( 1.11 sec) Ar-ref-3.inp -42.11488990470016 OK ( 5.93 sec) Ar-ref-4.inp -42.28547136845751 OK ( 7.57 sec) Ar-ref-5.inp -42.11488990470016 OK ( 3.04 sec) Ar-ref-6.inp -42.28547136845749 OK ( 3.51 sec) Ar-ref-7.inp -42.28547136845751 OK ( 3.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sparsity (111 of 243) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-double-hybrid-3 (118 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-md-extrap (117 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.07 sec) c2h4.inp -311.78373390456755 OK ( 0.07 sec) ch2o.inp -475.58698781898664 OK ( 0.12 sec) ch4.inp -180.05471494670988 OK ( 0.07 sec) ch4-restart.inp -180.05471494670985 OK ( 0.04 sec) h2o.inp -348.56201315272006 OK ( 0.24 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.44 sec) h2op.inp -325.35457974557710 OK ( 0.15 sec) hcn.inp -346.49686119222844 OK ( 0.07 sec) hf.inp -499.98506659307873 OK ( 0.27 sec) nh4.inp -256.98965446201584 OK ( 0.13 sec) st.inp -2068.33296097918947 OK ( 0.74 sec) ch4-ot.inp -180.05385433113000 OK ( 0.28 sec) h2o_lsd-ot.inp -348.56201309940212 OK ( 6.13 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.43 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.36 sec) hf_z.inp -499.28113628477752 OK ( 0.32 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.11 sec) H2O-PDDG.inp -327.87747718063758 OK ( 0.07 sec) b2h6_pm6.inp -191.26932146375492 OK ( 0.30 sec) ch2o_pm6.inp -440.23051289700760 OK ( 0.23 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.22 sec) md.inp -233.396761017515473 OK ( 1.70 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 0.49 sec) hcl.inp -279.22122951626670 OK ( 3.90 sec) hcl_ot.inp -279.22471953342148 OK ( 11.57 sec) hcl_z.inp -279.21403016786411 OK ( 4.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest-2-1 (109 of 243) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ps-implicit-2-3 (119 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289281 OK ( 4.88 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372851 OK ( 4.89 sec) CH3-BP-CAUCHY.inp -7.36936246289281 OK ( 4.63 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 4.72 sec) CH4-BP-MO_DIAG.inp -8.07859057522324 OK ( 2.86 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522323 OK ( 3.08 sec) CH4-BP-NONE.inp -8.07630758920008 OK ( 3.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-admm-2 (112 of 243) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-2-2 (120 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041138 OK ( 0.74 sec) H2-big-2.inp -27.808422055528240 OK ( 0.76 sec) H2-big-3.inp -27.808586398678845 OK ( 0.71 sec) H2-big-4.inp -27.808505168773870 OK ( 0.76 sec) H2-big-5.inp -18.233645147453654 OK ( 0.35 sec) H2-big-6.inp -18.233645147453654 OK ( 0.29 sec) H2-big-7.inp -27.808422055041138 OK ( 1.35 sec) H2-big-8.inp -27.808422055041135 OK ( 1.32 sec) H2-big-9.inp -27.808395635731472 OK ( 0.75 sec) H2-big-10.inp -27.861568738853329 OK ( 3.02 sec) H2-big-11.inp -27.861589892316406 OK ( 5.65 sec) H2-big-12.inp -27.808422055041149 OK ( 0.88 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 1.30 sec) H2-big-nimages.inp -27.808422055041138 OK ( 0.85 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.35 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.12 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dm-ls-scf-1 (115 of 243) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-epr-1 (121 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.407240364456328 OK ( 16.26 sec) H2O_DSD-BLYP.inp -76.445481876244216 OK ( 18.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-double-hybrid-2 (113 of 243) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-4 (122 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524884 OK ( 5.50 sec) CH3-BP-NONE_DM.inp -7.36784986949242 OK ( 4.54 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 5.39 sec) CH4-BP-NONE_DM.inp -8.07630758920028 OK ( 3.08 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364430 OK ( 3.26 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824591 OK ( 2.81 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 3.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-admm-dm (116 of 243) done in 32.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.418589977568729 OK ( 13.02 sec) CH3_B2PLYP_allelec.inp -39.776989558289081 OK ( 15.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-double-hybrid-3 (118 of 243) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-rma (124 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288449 OK ( 0.94 sec) extrap-2.inp -34.29743973262728 OK ( 1.11 sec) extrap-3.inp -34.29743973259222 OK ( 1.02 sec) extrap-4.inp -23.96814208874561 OK ( 1.06 sec) extrap-5.inp -34.29743973259222 OK ( 1.11 sec) extrap-6.inp -34.29743996643140 OK ( 1.00 sec) extrap-7.inp -24.76644638274708 OK ( 1.23 sec) extrap-8.inp -34.29743818524953 OK ( 0.94 sec) extrap-9.inp -34.29743969070998 OK ( 1.31 sec) extrap-10.inp -34.29743973259224 OK ( 1.16 sec) extrap-1-far.inp -34.03789137521022 OK ( 1.01 sec) extrap-2-far.inp -34.03789135561566 OK ( 0.94 sec) extrap-3-far.inp -34.03789135566729 OK ( 0.96 sec) extrap-4-far.inp -34.03789135562793 OK ( 0.95 sec) extrap-5-far.inp -34.03789135566730 OK ( 0.97 sec) extrap-6-far.inp -34.03789123925031 OK ( 1.02 sec) extrap-7-far.inp -34.03789133026790 OK ( 1.10 sec) extrap-8-far.inp -34.03789135566647 OK ( 0.90 sec) extrap-9-far.inp -34.03789156693590 OK ( 1.19 sec) extrap-10-far.inp -34.03789135566731 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-md-extrap (117 of 243) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hybrid-3 (125 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-3 (123 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134794 OK ( 16.23 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041291 OK ( 7.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ps-implicit-2-3 (119 of 243) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-excl-R (126 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.07 sec) c2h4.inp -311.78373390456755 OK ( 0.07 sec) ch2o.inp -475.58698781898789 OK ( 0.10 sec) ch4.inp -180.05471494670988 OK ( 0.07 sec) ch4-restart.inp -180.05471494670985 OK ( 0.04 sec) h2o.inp -348.56201315272006 OK ( 0.24 sec) h2o_lsd.inp -348.56201315083592 OK ( 0.39 sec) h2op.inp -325.35457974557710 OK ( 0.11 sec) hcn.inp -346.49686119222844 OK ( 0.07 sec) hf.inp -499.98506659307861 OK ( 0.27 sec) nh4.inp -256.98965446201578 OK ( 0.13 sec) st.inp -2068.33296094066282 OK ( 0.75 sec) ch4-ot.inp -180.05385433113000 OK ( 0.34 sec) h2o_lsd-ot.inp -348.56201309940212 OK ( 6.16 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509693 OK ( 0.34 sec) NO2-ROKS.inp -746.41195754911723 OK ( 0.54 sec) c2h4_rm1.inp -306.76506723638971 OK ( 0.07 sec) h2op_2.inp -329.25843416302905 OK ( 1.09 sec) h2po4.inp -2630.34613336922439 OK ( 3.45 sec) geom.inp -5484.98115383714230 OK ( 5.09 sec) b2h6_pm6.inp -191.26932146375657 OK ( 0.28 sec) ch2o_pm6.inp -440.23051289700857 OK ( 0.30 sec) hcn_pm6.inp -314.52868313880731 OK ( 0.24 sec) H2O-MNDOD.inp -351.41062850631806 OK ( 0.37 sec) hcl.inp -277.98253318495534 OK ( 0.12 sec) brcl.inp -421.70439235613475 OK ( 0.12 sec) sih_x.inp -96.26092844300445 OK ( 0.11 sec) sih_y.inp -96.26092844300443 OK ( 0.10 sec) tio.inp -349.24954119989434 OK ( 0.13 sec) tio_noheader.inp -349.24954119989434 OK ( 0.10 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.07 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.07 sec) h2o_gks.inp -312.50238362395930 OK ( 0.08 sec) h2o_gks_p.inp -312.50255232279034 OK ( 1.38 sec) h2o_gks_e.inp -312.28506268669844 OK ( 1.08 sec) ice-ewald-mol.inp -2502.02061965270059 OK ( 0.38 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.40 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.38 sec) dimer_atprop.inp -697.08211512091736 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest (114 of 243) done in 44.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 2.89 sec) H2O-meta.inp -17.16168353864566 OK ( 2.89 sec) H2O-meta_res0.inp -17.16173774136354 OK ( 1.26 sec) H2O-meta_res1.inp -17.16200759021189 OK ( 0.77 sec) H2O-meta_res2.inp -17.16019189138902 OK ( 1.93 sec) H2O-meta_res3.inp -17.16211383661781 OK ( 1.87 sec) H2O-tpss.inp -34.47564039699694 OK ( 1.05 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 1.06 sec) farming.inp - OK ( 2.46 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 2.83 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 1.52 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 1.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-2-2 (120 of 243) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-excl-G (128 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-3 (127 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 6.34 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 8.27 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.24 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 6.19 sec) H2Om.inp -75.90112324269239 OK ( 4.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-epr-1 (121 of 243) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/ATOM/regtest-2 (129 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-rma H2O-32-dftb-ls-2_mult.inp -32.563908850166179 OK ( 0.28 sec) H2O-32-dftb-ls-2.inp -32.563908850166179 OK ( 0.26 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 1.55 sec) H2O-OT-ASPC-1_clusters.inp -17.13993294716181 OK ( 1.47 sec) H2-big-nimages.inp -27.808422055041152 OK ( 0.72 sec) H2-big-nimages_clusters.inp -27.808422055041152 OK ( 0.75 sec) H2O_grad_gpw.inp -17.082584774440065 OK ( 13.29 sec) OH-H2O-bsse.inp -0.112213 OK ( 4.35 sec) H2O-6.inp -17.14603641576939 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-rma (124 of 243) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-lrigpw (130 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223328 OK ( 4.02 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401854 OK ( 2.02 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312671 OK ( 2.02 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702200 OK ( 4.02 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245505837 OK ( 1.65 sec) Li-hybrid-MCY3.inp -7.46323602712947 OK ( 6.99 sec) Ne-hybrid-MCY3.inp -128.86159937467539 OK ( 2.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hybrid-3 (125 of 243) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-lrigpw-2 (131 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 0.93 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.50 sec) nh3-meta-ref.inp - OK ( 0.31 sec) nh3-meta-ref2.inp - OK ( 0.08 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.61 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.63 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.66 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.54 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.61 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.63 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.55 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.07 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.25 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.22 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.22 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.23 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.07 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.23 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.19 sec) loop.inp -0.110975214201E+01 OK ( 0.26 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.13 sec) cyhex.inp 0.334467445119E-01 OK ( 0.17 sec) cycbut.inp 0.146699955633E+00 OK ( 0.17 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.07 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.07 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.10 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.12 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.09 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.57 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.20 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.51 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.20 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.22 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.15 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.60 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.63 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.13 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.13 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.51 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.50 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 0.56 sec) nh3-meta-walks_2r.inp 0.146633526518E-01 OK ( 0.40 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.13 sec) lewis.inp -25.423499443424980 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-4 (122 of 243) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-admm-3 (132 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.12 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.23 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.13 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.40 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.14 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.22 sec) al2o3.inp -0.281494799779E+03 OK ( 0.49 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.33 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.34 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.27 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.33 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.35 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.23 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.25 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.26 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.28 sec) NaCl.inp -0.754271873807E+02 OK ( 0.36 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.26 sec) water_2_TS.inp -0.0007023080 OK ( 1.91 sec) water_2_TS_CG.inp -0.0034700359 OK ( 4.03 sec) argon.inp -0.0001787063 OK ( 1.65 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.30 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.32 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.39 sec) agpt.inp -0.292077327941E+01 OK ( 0.53 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.11 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-3 (123 of 243) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-3 (133 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135152 OK ( 0.43 sec) C4H10-qmmm-gauss-1.inp -27.99615935895864 OK ( 0.36 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.47 sec) C4H10-qmmm-gauss-3.inp -16.28646466218864 OK ( 0.95 sec) C4H10-qmmm-gauss-4.inp -14.20640099629948 OK ( 0.84 sec) C4H10-qmmm-gauss-5.inp -14.20640099629946 OK ( 0.88 sec) C4H10-qmmm-gauss-6.inp -14.20640099629934 OK ( 0.89 sec) C4H10-qmmm-gauss-7.inp -14.93841856898772 OK ( 0.95 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.52 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.65 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.23 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.12 sec) sio2-qmmm-gauss-1.inp -487.25602647620713 OK ( 1.03 sec) sio2-qmmm-gauss-2.inp -487.31898447629760 OK ( 1.01 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 0.55 sec) constr.inp -28.2314151412 OK ( 1.94 sec) C4H10-qmmm-gauss-12.inp -14.20640099629962 OK ( 0.90 sec) constr_hb_mm.inp -30.72831524242599 OK ( 1.56 sec) constr_hb_qm.inp -30.55019251857210 OK ( 1.41 sec) water_3_dist.inp -0.171314409831E+02 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-3 (127 of 243) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gw-cubic (134 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.17 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.20 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.17 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.19 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.17 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 ( 0.20 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-excl-R (126 of 243) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-double-hybrid-1 (135 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.15 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.16 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.20 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.14 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-excl-G (128 of 243) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mp2-4 (136 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198120 OK ( 2.92 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522324 OK ( 2.67 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 2.98 sec) CH4-BP-CAUCHY.inp -8.07859057522323 OK ( 2.78 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 3.04 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 3.31 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003347859 OK ( 3.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-admm-3 (132 of 243) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sym-3 (137 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615057 OK ( 1.28 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 1.60 sec) HeH-cdft-state-2.inp 1.819391902440 OK ( 1.74 sec) HeH-mixed-cdft-1.inp 509.054275708839 OK ( 0.38 sec) HeH-mixed-cdft-2.inp 509.054275708838 OK ( 0.38 sec) HeH-mixed-cdft-3.inp 544.950180202824 OK ( 0.32 sec) HeH-mixed-cdft-11.inp 616.641603574379 OK ( 0.36 sec) HeH-mixed-cdft-4.inp -2.432588089626468 OK ( 0.45 sec) HeH-mixed-cdft-5.inp -2.432588089626468 OK ( 0.51 sec) HeH-mixed-cdft-6.inp -2.438344396867010 OK ( 1.63 sec) HeH-mixed-cdft-7.inp -2.438344396867016 OK ( 1.63 sec) HeH-mixed-cdft-12.inp -2.84548287253436 OK ( 0.37 sec) HeH-mixed-cdft-8.inp 509.054275708840 OK ( 0.54 sec) HeH-mixed-cdft-9.inp -2.432588089626469 OK ( 0.70 sec) HeH-mixed-cdft-10.inp -2.438344396866992 OK ( 2.31 sec) HeH-mixed-cdft-13.inp -2.84548287253436 OK ( 0.60 sec) HeH-mixed-cdft-14.inp -2.432588089626468 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-3 (133 of 243) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-6-4 (138 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731290614 OK ( 4.57 sec) H2_tz2p_lri_diag.inp -1.05776908391721 OK ( 1.42 sec) H2_tz2p_lri_ot.inp -1.10263848157838 OK ( 1.59 sec) O2_opt_lribas.inp 0.0001055025 OK ( 1.95 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 1.80 sec) O2_debug_ints.inp - OK ( 2.17 sec) H2O_lri_stress.inp -17.14960221353872 OK ( 1.45 sec) H2O_lri_inv_autoselect.inp -17.14529622380692 OK ( 0.71 sec) H2O_lri_shg.inp -10.25090613732854 OK ( 1.04 sec) H2O_lri_molopt.inp -17.16068968103371 OK ( 6.41 sec) H2O_lri_ppl.inp 0.00096169 OK ( 5.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-lrigpw (130 of 243) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/LIBTEST (139 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.24 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.02 sec) He_4.inp -1.344280962964 OK ( 0.02 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.07 sec) F_2.inp -24.171954774816 OK ( 0.08 sec) F_3.inp -24.171954774816 OK ( 0.09 sec) F_4.inp -23.517790822114 OK ( 0.07 sec) F_5.inp -23.437623684262 OK ( 0.06 sec) U.inp -25598.253318868745 OK ( 5.09 sec) Ru.inp -15.9518066199 OK ( 2.29 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 4.66 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.06 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.08 sec) atom_5.inp -0.462506882641 OK ( 0.06 sec) atom_c1.inp -0.460470116001 OK ( 0.04 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.05 sec) atom_c4.inp -0.038182392054 OK ( 0.03 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 ( 0.26 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.03 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0615780852 OK ( 0.15 sec) slater_7.inp -2.8616551247 OK ( 0.76 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.22 sec) slater_10.inp -2.841058209720 OK ( 0.02 sec) Hg.inp -19601.624766751323 OK ( 2.89 sec) C.inp -37.799871796427 OK ( 0.25 sec) C_ADMM.inp -37.758721798835 OK ( 0.22 sec) C_tpss.inp -37.801438870459 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/ATOM/regtest-2 (129 of 243) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-5-vib (140 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599534963283 OK ( 5.05 sec) 2H2O_dpa_2.inp -34.38594675652522 OK ( 5.57 sec) 2H2O_dpa_3.inp -34.38555811490110 OK ( 5.46 sec) 2H2O_dpa_4.inp -34.32111645735688 OK ( 4.85 sec) 2H2O_dpa_5.inp -34.38555814833825 OK ( 8.31 sec) 2H2O_dpa_6.inp -34.32111649076774 OK ( 7.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-lrigpw-2 (131 of 243) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hfx-stress (141 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463573 OK ( 6.49 sec) H2O_ADMM_MP2.inp -17.275288074975997 OK ( 14.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mp2-4 (136 of 243) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-admm-1 (142 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155212714226170 OK ( 8.52 sec) H2O_B2PLYP.inp -76.418606876210674 OK ( 17.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-double-hybrid-1 (135 of 243) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sym-4 (143 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664193 OK ( 0.93 sec) c8_broy.inp -43.77621008751411 OK ( 0.93 sec) c8_broy_gop.inp -44.22132785405778 OK ( 1.77 sec) c8_broy_gapw.inp -41.31719460954800 OK ( 1.66 sec) c8_broy_gapw_gop.inp -41.82739236902291 OK ( 3.39 sec) Ne_nlcc_md.inp -70.15254024270205 OK ( 3.02 sec) c8_broy_elpa.inp -43.77621008751351 OK ( 0.82 sec) Ne_GAPW_nlcc_md.inp -70.17028025545555 OK ( 2.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-6-4 (138 of 243) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sym-2 (144 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 4.23 sec) G0W0_H2O_PBE_periodic.inp 15.50 OK ( 17.72 sec) G0W0_OH_PBE.inp 11.65 OK ( 6.52 sec) G0W0_kpoints_H2O.inp 15.20 OK ( 5.24 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gw-cubic (134 of 243) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gapw-3 (145 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.05 sec) c_27_Cementite.inp - OK ( 0.07 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.07 sec) c_27_CrB.inp - OK ( 0.05 sec) c_27_Cu3Sb.inp - OK ( 0.06 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 ( 0.05 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.06 sec) c_27_GeS.inp - OK ( 0.05 sec) c_27_gPu.inp - OK ( 0.04 sec) c_27_HgCl2.inp - OK ( 0.07 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.09 sec) c_27_MgB2C2.inp - OK ( 0.12 sec) c_27_MgB4.inp - OK ( 0.06 sec) c_27_MnP.inp - OK ( 0.05 sec) c_27_MoPt2.inp - OK ( 0.06 sec) c_27_PbCl2.inp - OK ( 0.05 sec) c_27_PtSn4.inp - OK ( 0.05 sec) c_27_ReSi2.inp - OK ( 0.06 sec) c_27_Sb2O3.inp - OK ( 0.06 sec) c_27_Sb2S3.inp - OK ( 0.06 sec) c_27_sGa.inp - OK ( 0.04 sec) c_27_SnS.inp - OK ( 0.04 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.07 sec) c_27_TiS2.inp - OK ( 0.06 sec) c_27_TlF.inp - OK ( 0.03 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.04 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.06 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.05 sec) c_28_Ga4Ni.inp - OK ( 0.06 sec) c_28_NH3.inp - OK ( 0.04 sec) c_28_NiSSb.inp - OK ( 0.07 sec) c_29_Al12W.inp - OK ( 0.04 sec) c_29_aN2.inp - OK ( 0.03 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.13 sec) c_29_SC16.inp - OK ( 0.06 sec) c_29_skutterudite.inp - OK ( 0.05 sec) c_2_aPu.inp - OK ( 0.04 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.08 sec) c_31_AsCu3S4.inp - OK ( 0.07 sec) c_31_C3Pu2.inp - OK ( 0.05 sec) c_31_cl16.inp - OK ( 0.04 sec) c_31_Cu5Zn8.inp - OK ( 0.07 sec) c_31_Fe4C.inp - OK ( 0.03 sec) c_31_MgAgAs.inp - OK ( 0.07 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 ( 0.05 sec) c_32_Ag2O.inp - OK ( 0.04 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sym-3 (137 of 243) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sym-5 (146 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.11 sec) wat_freq_norot.inp 1736.710173 OK ( 0.10 sec) wat_freq_freeze.inp -37.593284 OK ( 0.09 sec) wat_mode_sel.inp 3370.329819 OK ( 0.09 sec) wat_mode_sel_range.inp 7.162315 OK ( 0.08 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.43 sec) N3dye_geoopt.inp 0.5616272352 OK ( 10.66 sec) N3dye_vib_bfgs.inp 1503.827584 OK ( 1.93 sec) N3dye_vib_bfgs2.inp 1721.151831 OK ( 0.80 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 0.80 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.74 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.23 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.74 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-5-vib (140 of 243) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ri-laplace-mp2 (147 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 8.65 sec) ch3.inp 2.83902801E+01 OK ( 4.31 sec) ch4-admm.inp -7.10695116E+00 OK ( 6.34 sec) h2o.inp 1.26297507E+01 OK ( 2.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hfx-stress (141 of 243) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-pexsi (148 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289281 OK ( 4.37 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289281 OK ( 4.25 sec) CH3-BP-NONE.inp -7.36784986949241 OK ( 4.07 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 4.32 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 4.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-admm-1 (142 of 243) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sym-1 (149 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/LIBTEST test_01.inp - OK ( 5.04 sec) test_02.inp - OK ( 0.85 sec) test_pw.inp - OK ( 0.15 sec) test_pw_02.inp - OK ( 0.03 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 3.23 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 ( 0.10 sec) eig.inp - OK ( 0.03 sec) dbcsr_mm_blas.inp - OK ( 0.06 sec) dbcsr_multistack.inp - OK ( 0.14 sec) dbcsr_types.inp - OK ( 0.13 sec) dbcsr_blocks_01.inp 20978908949.261909 OK ( 0.20 sec) dbcsr_blocks_02.inp 21229174127.238155 OK ( 0.17 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.17 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.18 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.17 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.11 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.12 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.12 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.11 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.10 sec) dbcsr_io_1.inp - OK ( 0.07 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.40 sec) test_eri_mme_accuracy.inp - OK ( 1.10 sec) test_eri_mme_performance.inp - OK ( 2.26 sec) test_minimax.inp - OK ( 0.69 sec) test_shg_integrals_01.inp - OK ( 1.41 sec) test_shg_integrals_02.inp - OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/LIBTEST (139 of 243) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-rpa-cubic-scaling (150 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gapw-3 CO.inp -113.27555193628872 OK ( 2.21 sec) CO_xastpxhh.inp -103.60211898341173 OK ( 5.77 sec) CO_xastpval.inp -113.27555193676108 OK ( 0.41 sec) CO_xastpxhh_loclist.inp -89.94440214384618 OK ( 1.33 sec) CO_xes_core1homo0.inp -112.77416154443722 OK ( 2.78 sec) CO_xes_core0.5.inp -103.51266887220295 OK ( 5.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gapw-3 (145 of 243) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-4-3 (151 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.13 sec) c_32_B6Cu.inp - OK ( 0.05 sec) c_32_BaHg11.inp - OK ( 0.09 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.17 sec) c_32_Ca33Ge.inp - OK ( 0.14 sec) c_32_Ca7Ge.inp - OK ( 0.21 sec) c_32_causterite.inp - OK ( 0.12 sec) c_32_cferrite.inp - OK ( 0.41 sec) c_32_Cr23C6.inp - OK ( 0.34 sec) c_32_Cr3Si.inp - OK ( 0.06 sec) c_32_CsCl.inp - OK ( 0.04 sec) c_32_Cu2Mg.inp - OK ( 0.16 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.08 sec) c_32_F3W3C.inp - OK ( 0.25 sec) c_32_fcc.inp - OK ( 0.10 sec) c_32_ferrite.inp - OK ( 0.11 sec) c_32_fluorite.inp - OK ( 0.19 sec) c_32_Ga4Ni3.inp - OK ( 0.14 sec) c_32_hausterite.inp - OK ( 0.14 sec) c_32_Heusler.inp - OK ( 0.25 sec) c_32_hferrite16.inp - OK ( 0.09 sec) c_32_hferrite54.inp - OK ( 0.14 sec) c_32_La2O3.inp - OK ( 0.09 sec) c_32_NaCl.inp - OK ( 0.17 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.19 sec) c_32_Pt3O4.inp - OK ( 0.08 sec) c_32_Sb2Tl7.inp - OK ( 0.10 sec) c_32_Si34.inp - OK ( 0.17 sec) c_32_Si46.inp - OK ( 0.12 sec) c_32_spinel.inp - OK ( 0.21 sec) c_32_UB12.inp - OK ( 0.18 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.05 sec) c_5_AgAuTe4.inp - OK ( 0.04 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.07 sec) c_5_aSe.inp - OK ( 0.06 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.07 sec) c_5_Au5Mn2.inp - OK ( 0.05 sec) c_5_AuTe2.inp - OK ( 0.07 sec) c_5_B2Pd5.inp - OK ( 0.05 sec) c_5_bSe.inp - OK ( 0.04 sec) c_5_CdTe.inp - OK ( 0.04 sec) c_5_CeNiC2.inp - OK ( 0.05 sec) c_5_CuO.inp - OK ( 0.03 sec) c_5_FeCaSi2O6.inp - OK ( 0.07 sec) c_5_GeS2.inp - OK ( 0.04 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.05 sec) c_5_NiTi.inp - OK ( 0.04 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.16 sec) c_5_PdSn2.inp - OK ( 0.04 sec) c_5_Pu.inp - OK ( 0.03 sec) c_5_ZrO2.inp - OK ( 0.04 sec) c_7_AgZn.inp - OK ( 0.06 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.05 sec) c_7_FeTiO3.inp - OK ( 0.06 sec) c_7_PdAl.inp - OK ( 0.09 sec) c_8_AlF3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sym-4 (143 of 243) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-1-2 (152 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.04 sec) c_17_rutile.inp - OK ( 0.04 sec) c_17_sCrFe.inp - OK ( 0.15 sec) c_17_SeTl.inp - OK ( 0.05 sec) c_17_Si2U3.inp - OK ( 0.05 sec) c_17_SiU3.inp - OK ( 0.04 sec) c_17_TCC.inp - OK ( 0.04 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.06 sec) c_17_zircon.inp - OK ( 0.08 sec) c_1_AsKSe2.inp - OK ( 0.08 sec) c_1_FeS2.inp - OK ( 0.05 sec) c_21_bainite.inp - OK ( 0.05 sec) c_21_bquartz.inp - OK ( 0.05 sec) c_21_CrSi2.inp - OK ( 0.04 sec) c_21_Mg2Ni.inp - OK ( 0.05 sec) c_22_Al5C3N.inp - OK ( 0.06 sec) c_22_bgraphite.inp - OK ( 0.03 sec) c_22_BN.inp - OK ( 0.03 sec) c_22_moissanite4.inp - OK ( 0.05 sec) c_22_moissanite6.inp - OK ( 0.05 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.06 sec) c_23_Fe2P.inp - OK ( 0.06 sec) c_23_KAgCN2.inp - OK ( 0.09 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.06 sec) c_24_AlCCr2.inp - OK ( 0.06 sec) c_24_AlN3Ti4.inp - OK ( 0.08 sec) c_24_AsTi.inp - OK ( 0.06 sec) c_24_BNk.inp - OK ( 0.04 sec) c_24_CaCu5.inp - OK ( 0.03 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.06 sec) c_24_CoSn.inp - OK ( 0.05 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 ( 0.04 sec) c_24_lavesC36.inp - OK ( 0.07 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.06 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 ( 0.04 sec) c_24_NiAs.inp - OK ( 0.04 sec) c_24_sHex.inp - OK ( 0.04 sec) c_24_tridymite.inp - OK ( 0.04 sec) c_24_W2B5.inp - OK ( 0.05 sec) c_25_AgAuSe.inp - OK ( 0.06 sec) c_25_AlPS4.inp - OK ( 0.07 sec) c_25_BaS3.inp - OK ( 0.05 sec) c_27_aIrV.inp - OK ( 0.03 sec) c_27_aNp.inp - OK ( 0.07 sec) c_27_aS.inp - OK ( 0.07 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.13 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sym-2 (144 of 243) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-1-3 (153 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.006619055781805 OK ( 8.23 sec) RI_laplace_MP2_CH3.inp -7.261684323126703 OK ( 9.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ri-laplace-mp2 (147 of 243) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-diag (154 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.04 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 ( 0.06 sec) c_9_moissanite.inp - OK ( 0.05 sec) c_9_NiS.inp - OK ( 0.05 sec) c_s24_CrCl3.inp - OK ( 0.09 sec) G_C1.inp - OK ( 0.03 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.04 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.03 sec) G_C7.inp - OK ( 0.03 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.03 sec) G_C8.inp - OK ( 0.03 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.03 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.03 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.03 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.01 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.02 sec) G_D6.inp - OK ( 0.02 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 ( 0.03 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.03 sec) G_Ih.inp - OK ( 0.03 sec) G_I.inp - OK ( 0.05 sec) G_Kh.inp - OK ( 0.02 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.03 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.03 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sym-5 (146 of 243) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-rtp-2 (155 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160043265155547 OK ( 2.65 sec) Cubic_RPA_H2O_check_filtering.inp -17.160043265154581 OK ( 2.52 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957458786 OK ( 2.47 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935990806 OK ( 2.13 sec) Cubic_RPA_CH3.inp -7.415768771743421 OK ( 4.18 sec) Cubic_RPA_check_PAOs.inp -17.148087853936570 OK ( 3.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-rpa-cubic-scaling (150 of 243) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-6-3 (156 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 1.29 sec) HeH-cdft-newton-fd1.inp -2.432124885886682 OK ( 4.21 sec) HeH-cdft-md-newton-1-1.inp -2.438122049695042 OK ( 2.50 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661488423 OK ( 2.58 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661488403 OK ( 2.52 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301722 OK ( 3.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-4-3 (151 of 243) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-15 (157 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.05 sec) c_10_Al3Ni2.inp - OK ( 0.05 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.04 sec) c_10_bB.inp - OK ( 0.33 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.05 sec) c_10_caswellsiverite.inp - OK ( 0.06 sec) c_10_Fe7W6.inp - OK ( 0.05 sec) c_10_H3Ho.inp - OK ( 0.09 sec) c_10_hgraphite.inp - OK ( 0.05 sec) c_10_LiNbO3.inp - OK ( 0.06 sec) c_10_Mo2B5.inp - OK ( 0.08 sec) c_10_omega.inp - OK ( 0.04 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.06 sec) c_12_BPO4.inp - OK ( 0.05 sec) c_13_MoNi4.inp - OK ( 0.04 sec) c_13_PdS.inp - OK ( 0.05 sec) c_13_Te4Ti5.inp - OK ( 0.04 sec) c_14_cristaobalite.inp - OK ( 0.04 sec) c_14_keatite.inp - OK ( 0.09 sec) c_14_ST12.inp - OK ( 0.04 sec) c_15_BaS3.inp - OK ( 0.03 sec) c_15_chalcopyrite.inp - OK ( 0.06 sec) c_15_PZT.inp - OK ( 0.07 sec) c_15_stannite.inp - OK ( 0.06 sec) c_17_Al2Cu.inp - OK ( 0.05 sec) c_17_Al3Ti.inp - OK ( 0.05 sec) c_17_Al3Zr.inp - OK ( 0.05 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.08 sec) c_17_AuCu.inp - OK ( 0.05 sec) c_17_B50.inp - OK ( 0.14 sec) c_17_bBeO.inp - OK ( 0.04 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.02 sec) c_17_bU.inp - OK ( 0.04 sec) c_17_Cu2Sb.inp - OK ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.05 sec) c_17_Ga2Hf.inp - OK ( 0.04 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.05 sec) c_17_In2S3.inp - OK ( 0.08 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.05 sec) c_17_Mn12Th.inp - OK ( 0.07 sec) c_17_Mn3O4.inp - OK ( 0.06 sec) c_17_MoB.inp - OK ( 0.05 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.04 sec) c_17_NbNi8.inp - OK ( 0.06 sec) c_17_NbP.inp - OK ( 0.03 sec) c_17_PbO.inp - OK ( 0.05 sec) c_17_PPr4.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sym-1 (149 of 243) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hybrid-2 (158 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 0.63 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 0.61 sec) water_3_dist.inp -0.146090953012E-03 OK ( 0.65 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.22 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 0.60 sec) ethene.inp 0.300193181240E-02 OK ( 0.25 sec) butane.inp 0.465913117368E-01 OK ( 0.80 sec) deca_ala.inp -0.103615090453E+01 OK ( 1.73 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.21 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.41 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.33 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.19 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.20 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.20 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.19 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.11 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.21 sec) h2po4.inp -0.793833783008E+01 OK ( 0.49 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.16 sec) multi_frag.inp -0.417322869047E+01 OK ( 2.63 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 1.88 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.13 sec) water_intern.inp 0.326709021725E-02 OK ( 0.06 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.09 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.12 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-2019-07-19_19-39-22/tests/Fist/regtest-1-2 (152 of 243) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dm-ls-scf-2 (159 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148538092 OK ( 2.16 sec) si8_lsd_broy_wc_list.inp 992.1692767703 OK ( 1.94 sec) si8_lsd_broy_wc_list_rst.inp 991.9475504188 OK ( 1.95 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 2.05 sec) c8_kerker.inp -44.11857062837851 OK ( 0.48 sec) c8_pmix.inp -43.56688833744323 OK ( 0.54 sec) c8_pmix_gapw.inp -41.11266625407767 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-6-3 (156 of 243) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-4-2 (160 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.31 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.47 sec) H+.inp 0.016349647995117 OK ( 0.29 sec) ef.inp 0.000237442973528 OK ( 0.01 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.21 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.08 sec) multipole_charge.inp -15.287642442896628 OK ( 0.03 sec) multipole_charge_check.inp -15.287641646632425 OK ( 0.04 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603410 OK ( 0.01 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.96 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 0.91 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.31 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717476 OK ( 1.55 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.52 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.52 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 2.74 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105015 OK ( 1.90 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.16 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 0.99 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-1-3 (153 of 243) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/DFTB/regtest-nonscc (161 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733576721225 OK ( 6.80 sec) test_pexsi.inp -103.006481136713461 OK ( 4.08 sec) test_entropic_pexsi.inp -31.161826985068160 OK ( 11.29 sec) rho_mixing_pexsi.inp -43.839713739194963 OK ( 19.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-pexsi (148 of 243) done in 44.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 0.92 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.31 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 0.95 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.94 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.81 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.03 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.48 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 0.95 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.39 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.33 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 1.84 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 1.88 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 1.73 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 0.83 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468294 OK ( 2.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-rtp-2 (155 of 243) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest-4 (163 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-2 (162 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581142 OK ( 2.10 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728262 OK ( 2.76 sec) CH3-hybrid-handh-lsd.inp -39.50416074421334 OK ( 2.68 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535527 OK ( 2.75 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303176 OK ( 3.04 sec) NE-hybrid-HSE03-lda.inp -128.91384797313989 OK ( 2.50 sec) NE-hybrid-HSE06-lda.inp -128.80112152310465 OK ( 2.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hybrid-2 (158 of 243) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nmr-5 (164 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615058 OK ( 1.15 sec) HeH-cdft-newton-fd1backward.inp -2.80098927480464 OK ( 1.20 sec) HeH-cdft-newton-fd2.inp -2.71319843785567 OK ( 1.55 sec) HeH-cdft-newton-fd1central.inp -2.76357432324863 OK ( 1.45 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852394020287 OK ( 3.99 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516486 OK ( 0.86 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831967181 OK ( 4.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-4-2 (160 of 243) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-shell-pol (165 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977762 OK ( 0.39 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 1.21 sec) ace_ala_nme_pm6_02.inp -67.527159993653186 OK ( 1.28 sec) ace_ala_nme_pm6_03.inp -67.527159993653186 OK ( 1.45 sec) ace_ala_nme_pm6_04.inp -67.527160019356870 OK ( 1.07 sec) ace_ala_nme_pm6_05.inp -67.527160019356870 OK ( 0.97 sec) ace_ala_nme_pm6_06.inp -67.527160019356870 OK ( 1.12 sec) ace_ala_nme_pm6_07.inp -67.527159822622707 OK ( 1.28 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 1.43 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 1.42 sec) ace_ala_nme_pm6_10.inp -67.527164714464789 OK ( 0.87 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 1.01 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 1.07 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.26 sec) H2O-32-dftb-ls-5.inp -65.156508922082025 OK ( 0.34 sec) H2O-32-dftb-ls-6.inp -65.156509160977762 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dm-ls-scf-2 (159 of 243) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-stress (166 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.09 sec) ch2o-2.inp -5.82159061359820 OK ( 0.15 sec) ch2o-3.inp -5.81373413468792 OK ( 0.14 sec) ch2o-r.inp -5.81373413468792 OK ( 0.13 sec) h2-1.inp -0.70875565358819 OK ( 0.06 sec) h2-2.inp -0.70875565358819 OK ( 0.06 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969308 OK ( 0.12 sec) h2o-32_1.inp -131.08636939008781 OK ( 0.46 sec) h2o-32_2.inp -131.07999691054354 OK ( 0.44 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.33 sec) h2o-32_4.inp -131.07520911521175 OK ( 1.90 sec) MoS.inp -2.99616182900091 OK ( 0.20 sec) n2.inp -4.86560729572791 OK ( 0.70 sec) s2.inp -4.83731808711857 OK ( 0.20 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.10 sec) MoS_atprop.inp -2.99616182900091 OK ( 0.25 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 0.48 sec) co2_1.inp -8.55586246566686 OK ( 0.05 sec) co2_2.inp -8.55586246566686 OK ( 0.05 sec) co2_3.inp -8.55586246566686 OK ( 0.06 sec) si_kp1.inp -10.06358203475392 OK ( 0.83 sec) si_kp2.inp - OK ( 4.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/DFTB/regtest-nonscc (161 of 243) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hirshfeld (167 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.34 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.27 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.27 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.22 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.32 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.33 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.29 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.27 sec) fixed_points.inp 17.200199874623529 OK ( 0.01 sec) mtd_test0.inp -0.752844452877E-02 OK ( 4.63 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 5.38 sec) mtd_test0_cuthill.inp -0.876148635028E-02 OK ( 5.33 sec) mtd_test0_hillslow.inp -0.975271933343E-02 OK ( 4.89 sec) mtd_test0_cuthillslow.inp -0.980794744894E-02 OK ( 4.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-15 (157 of 243) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-image (168 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429720096 OK ( 4.46 sec) input_shell.inp -178.836492433278096 OK ( 4.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-shell-pol (165 of 243) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/NEB/regtest-4 (169 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 1.22 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 2.40 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 1.98 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 3.85 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-stress (166 of 243) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-meta (170 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.18 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.34 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.24 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.08 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.08 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.09 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.09 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.07 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.22 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.09 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.26 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.09 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.08 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.20 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.46 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.40 sec) sod.inp 0.119421504330E+02 OK ( 0.19 sec) sod2.inp 0.119421504330E+02 OK ( 0.25 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.67 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.69 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.24 sec) H2O-ST_debug.inp 0.0000019781 OK ( 2.31 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.27 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.35 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 2.30 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 2.11 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-2 (162 of 243) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mp2-2 (171 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest-4 4ring1.inp -596.99320481223879 OK ( 2.38 sec) 4ring2.inp -596.99253717209854 OK ( 2.27 sec) 5ring1.inp -747.21035426294156 OK ( 2.20 sec) 5ring2.inp -747.21035426294134 OK ( 2.31 sec) 5ring3.inp -747.20965558443459 OK ( 2.29 sec) 6ring1.inp -896.90110401255356 OK ( 2.49 sec) 6ring2.inp -896.90118006226862 OK ( 2.17 sec) 6ring3.inp -896.90058084917644 OK ( 2.20 sec) 6ring4.inp -896.90057395780821 OK ( 2.26 sec) 6ring5.inp -896.90289385073879 OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest-4 (163 of 243) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ot-refine-2 (172 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.05 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.02 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.45 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 5.92 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 5.73 sec) o2-gapw-uks-4.inp 0.766186E+03 OK ( 4.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nmr-5 (164 of 243) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-2-1 (173 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576939 OK ( 0.28 sec) htest_2.inp -17.14603641576940 OK ( 0.33 sec) htest_3.inp -17.14603641576940 OK ( 0.37 sec) htest_4.inp -17.14603641576939 OK ( 0.39 sec) htest_5.inp -17.14603641576940 OK ( 0.31 sec) htest_6.inp -17.14603641576940 OK ( 0.48 sec) htest_7.inp -17.13771713040774 OK ( 0.43 sec) htest_8.inp -17.13771713040774 OK ( 0.40 sec) htest_9.inp -17.13771713040773 OK ( 0.51 sec) hlsd_1.inp -16.81101156919300 OK ( 0.62 sec) hlsd_2.inp -16.81101156919301 OK ( 0.78 sec) hlsd_3.inp -16.81101156919301 OK ( 0.56 sec) hlsd_4.inp -16.81101156919300 OK ( 0.57 sec) hlsd_5.inp -16.81101156919300 OK ( 0.64 sec) hlsd_6.inp -16.80070757657567 OK ( 0.70 sec) hlsd_7.inp -16.80070757657565 OK ( 0.71 sec) hlsd_8.inp -16.80070757657566 OK ( 0.90 sec) hlsd_9.inp -16.80070757657566 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hirshfeld (167 of 243) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dft-vdw-corr-1 (174 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 3.04 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 3.17 sec) Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 3.13 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 4.62 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-image (168 of 243) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/DFTB/regtest (175 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260909 OK ( 1.90 sec) 2gly_IT-NEB-CV.inp -1.78745287547384 OK ( 2.94 sec) 2gly_IT-NEB-CV-res.inp -1.79824935532682 OK ( 1.34 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294938981 OK ( 4.53 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84487260269321 OK ( 3.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/NEB/regtest-4 (169 of 243) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/xTB/regtest (176 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846816 OK ( 1.51 sec) He2-cdft-diag-1.inp -4.526329437291806 OK ( 1.81 sec) He2-cdft-diag-2.inp -4.526329530761159 OK ( 1.63 sec) He2-mixed-cdft-diag-1.inp 444.493157682007 OK ( 1.35 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 1.53 sec) He2-mixed-cdft-diag-3.inp 444.493471275984 OK ( 1.49 sec) He2-mixed-cdft-diag-5.inp 444.493471275984 OK ( 1.38 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 1.30 sec) He2-mixed-cdft-diag-7.inp 535.869873289151 OK ( 1.28 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112571240 OK ( 1.72 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417721186 OK ( 1.55 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790104769 OK ( 1.63 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520088 OK ( 9.26 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492503 OK ( 8.31 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075420880 OK ( 11.47 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177378 OK ( 10.27 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401520 OK ( 5.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-diag (154 of 243) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-9 (177 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 11.79 sec) acid_water_meta.inp -79.84585655592818 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-meta (170 of 243) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-gapw (178 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 2.50 sec) H2-vib_tc.inp -5.75138548 OK ( 2.48 sec) H2O-2.inp -17.14619644954590 OK ( 0.61 sec) H2O-3.inp -17.14553123459408 OK ( 0.63 sec) H2O-4.inp -17.14677584574922 OK ( 0.61 sec) ZrO.inp -62.20520122489678 OK ( 0.41 sec) Ar-12.inp -21.04251999575906 OK ( 0.57 sec) Ar-13.inp -21.12624107439710 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-2-1 (173 of 243) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-4-1 (179 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482376 OK ( 8.70 sec) H2O-02.inp -17.157097357547677 OK ( 7.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mp2-2 (171 of 243) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 0.24 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.26 sec) h2o_ot_lwdn_1.inp -17.09607220195588 OK ( 0.23 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.25 sec) o2_ot_chol_1.inp -31.70785812512160 OK ( 0.31 sec) o2_ot_chol_diis_1.inp -31.82229826057909 OK ( 0.32 sec) o2_ot_lwdn_1.inp -31.70373819277020 OK ( 0.31 sec) o2_ot_lwdn_diis_1.inp -31.81621403028391 OK ( 0.37 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 0.14 sec) h2o_ot_precond_3.inp -15.99989407894975 OK ( 0.13 sec) h2o_ot_precond_5.inp -15.99918948158303 OK ( 0.14 sec) h2o_ot_precond_6.inp -15.99918948158304 OK ( 0.12 sec) h2o_ot_precond_7.inp -15.97103079410608 OK ( 0.14 sec) h2o_ot_precond_8.inp -15.97103079410609 OK ( 0.16 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.15 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.14 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.20 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.18 sec) no_ot_precond_5.inp -24.52785846603323 OK ( 0.20 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.24 sec) no_ot_precond_7.inp -24.50843741738435 OK ( 0.23 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.21 sec) no_ot_precond_10.inp -24.51330398784122 OK ( 0.20 sec) no_ot_precond_11.inp -24.51330398784122 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ot-refine-2 (172 of 243) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/TMC/regtest (181 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-4 (180 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.11 sec) wdim_nonscc.inp -4.10498450145551 OK ( 0.09 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.13 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.08 sec) epc_1.inp -4.07357205844602 OK ( 0.12 sec) epc_2.inp -4.07355023693330 OK ( 0.12 sec) epc_3.inp -4.10500910796087 OK ( 0.13 sec) epc_4.inp -4.07358020377115 OK ( 0.16 sec) fdeb_1.inp - OK ( 1.16 sec) fdeb_2.inp - OK ( 1.21 sec) fdeb_3.inp - OK ( 1.01 sec) fdeb_4.inp - OK ( 1.42 sec) fdeb_5.inp - OK ( 1.16 sec) fdeb_6.inp - OK ( 1.41 sec) fdeb_7.inp - OK ( 1.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/DFTB/regtest (175 of 243) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-1-1 (182 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052093831 OK ( 1.77 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.17 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.08 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.09 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.03 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.25 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.20 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.29 sec) dftd3src1.inp -0.02610167828267 OK ( 2.60 sec) dftd3src2.inp -0.01190472609911 OK ( 6.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dft-vdw-corr-1 (174 of 243) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-chi-1 (183 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566520 OK ( 11.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gpw-9 (177 of 243) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-14 (184 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.24 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.23 sec) wdimmc_scc.inp -5.76659939309739 OK ( 0.21 sec) wdimmc_nonscc.inp -5.76659939309739 OK ( 0.17 sec) epc_1.inp -5.77019903377017 OK ( 0.20 sec) epc_2.inp -5.77017237051011 OK ( 0.22 sec) epc_3.inp -5.77019903377017 OK ( 0.25 sec) epc_4.inp -5.77021119370205 OK ( 0.28 sec) fdeb_1.inp - OK ( 1.51 sec) fdeb_2.inp - OK ( 1.41 sec) fdeb_3.inp - OK ( 1.30 sec) fdeb_4.inp - OK ( 1.51 sec) fdeb_5.inp - OK ( 1.32 sec) fdeb_6.inp - OK ( 1.59 sec) fdeb_7.inp - OK ( 1.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/xTB/regtest (176 of 243) done in 20.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.01 sec) TMC_1pot_H2ONH4.inp 0.20328768924022111 OK ( 0.08 sec) TMC_prot_reorder.inp 4.7761910846989588 OK ( 0.62 sec) TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.21 sec) TMC_PT.inp 0.55029051152245523 OK ( 0.10 sec) TMC_NPT.inp 4.4183527090890591 OK ( 0.22 sec) TMC_NPT_2pot.inp 4.7682876287347984 OK ( 0.56 sec) TMC_NPT_2pot_2.inp 4.7658426157334617 OK ( 0.53 sec) TMC_NPT_2pot_PT.inp 4.7855708318741721 OK ( 0.28 sec) TMC_sub_box.inp - OK ( 0.46 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.06 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/TMC/regtest (181 of 243) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615058 OK ( 1.26 sec) HeH-cdft-secant.inp -2.43380161366971 OK ( 1.82 sec) HeH-cdft-broyden-bt1.inp -2.43247404298175 OK ( 2.81 sec) HeH-cdft-broyden-bt2.inp -2.43226496743097 OK ( 2.86 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270790309711 OK ( 2.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-4-1 (179 of 243) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-1 (187 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-10 (185 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ot-refine (186 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728119 OK ( 1.48 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 1.66 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475010 OK ( 5.56 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 4.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-gapw (178 of 243) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/SE/regtest_2 (188 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 1.85 sec) crys_per_qmmm_anal.inp -0.03306937241440 OK ( 1.79 sec) crys_per_qmmm_spln.inp -0.03306936676764 OK ( 1.69 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 0.96 sec) acn-qmmm-re.inp -14.78512402427930 OK ( 0.56 sec) acn-conn-1.inp -291.98859621221226 OK ( 1.74 sec) wat_nacl.inp -16.691503876219251 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-4 (180 of 243) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mp2-1 (189 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.20 sec) pot_input.inp 0.427871243040E-01 OK ( 0.04 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.07 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.07 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.06 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.06 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.06 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.07 sec) gmax.inp -0.108299222629E+01 OK ( 0.08 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.09 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.74 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.87 sec) argon.inp -0.211229963864E+00 OK ( 0.73 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.55 sec) water_1.inp 0.374760458659E-02 OK ( 0.90 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.11 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.10 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.10 sec) water_2.inp 0.268336530288E-02 OK ( 0.72 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-1-1 (182 of 243) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gapw-2 (190 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 1.90 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.08 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 5.05 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 4.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-chi-1 (183 of 243) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.76 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.84 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.65 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.67 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.85 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 1.29 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.06 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.01 sec) opbend_test.inp 3.691532536434223 OK ( 0.04 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.03 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.04 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.04 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 ( 0.02 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-14 (184 of 243) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-md-lgvregion (192 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-2-erf (191 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 1.29 sec) water-cdft-1.inp 7.980507208154 OK ( 0.29 sec) water-cdft-2.inp 7.980507208154 OK ( 0.34 sec) water-cdft-3.inp 7.980507208154 OK ( 0.28 sec) water-cdft-4.inp 7.980507208154 OK ( 0.32 sec) water-cdft-5.inp 7.980507208154 OK ( 0.29 sec) water-cdft-6.inp 7.980507208154 OK ( 0.31 sec) water-cdft-9.inp 9.993315307080 OK ( 3.54 sec) water-cdft-7.inp 7.895327942825 OK ( 0.31 sec) water-cdft-8.inp 7.980463707323 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-1 (187 of 243) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-2-swave (193 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622524 OK ( 0.59 sec) h2o_ot_refine_2.inp -17.09533893326592 OK ( 0.49 sec) h2o_ot_refine_diis_1.inp -17.16034285285233 OK ( 0.61 sec) h2o_ot_refine_diis_2.inp -17.13286784413787 OK ( 0.59 sec) o2_ot_refine_1.inp -31.50322326962442 OK ( 0.94 sec) o2_ot_refine_2.inp -31.29867256671146 OK ( 0.86 sec) o2_ot_refine_diis_1.inp -31.68975974949592 OK ( 1.14 sec) o2_ot_refine_diis_2.inp -31.26277230138734 OK ( 1.04 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 0.86 sec) o2_ot_refine_roks.inp -31.23722653728602 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ot-refine (186 of 243) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-8 (194 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.81 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.79 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.78 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.73 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.53 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.74 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.56 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.74 sec) Si_tersoff_qmmm.inp -3418.06809308964966 OK ( 3.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/SE/regtest_2 (188 of 243) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-2 (195 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.10 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.14 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.10 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.13 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.15 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.11 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.48 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.49 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.51 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.52 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.10 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 0.99 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.11 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.16 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.66 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.78 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-10 (185 of 243) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-almo-eda (196 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012438 OK ( 4.80 sec) Li.inp -7.442887463667667 OK ( 6.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mp2-1 (189 of 243) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-gauss (197 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 0.89 sec) NO2-ROKS.inp -203.77833570926913 OK ( 1.94 sec) C-levelshift.inp -37.44694658478091 OK ( 1.02 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 2.73 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-gapw-2 (190 of 243) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest-3-3 (198 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/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 ( 0.18 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633921 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165066 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146545 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-2-erf (191 of 243) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127470 OK ( 1.00 sec) langevin_regions-2.inp -34.29677997265435 OK ( 1.01 sec) langevin_regions-3.inp -34.28350376127468 OK ( 0.96 sec) langevin_regions-4.inp -34.28727275621166 OK ( 0.96 sec) langevin_regions-5.inp -34.36743837328400 OK ( 1.59 sec) langevin_regions-6.inp -34.36335765695711 OK ( 1.63 sec) langevin_regions-7.inp -34.37404052082776 OK ( 1.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-md-lgvregion (192 of 243) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ot-1-vib (200 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-epr-2 (199 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/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 -12.91283408329911 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743675 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.20 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974589 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760649 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532481 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491835 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-2-swave (193 of 243) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-elpa-qr (201 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641211 OK ( 8.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-almo-eda (196 of 243) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-all-electron (202 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 1.92 sec) G87_2.inp -0.145433971013E+01 OK ( 1.63 sec) G96.inp -0.136974966200E+01 OK ( 1.82 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 1.75 sec) water.inp -0.217671791223E-04 OK ( 0.80 sec) water_vel.inp 0.326955141887E-03 OK ( 0.74 sec) water_2.inp 0.210987116850E-02 OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-8 (194 of 243) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hybrid-1 (203 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.02 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-gauss (197 of 243) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/FARMING/regtest-1 (204 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615058 OK ( 1.19 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.36 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.45 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.25 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.30 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.29 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.37 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.37 sec) HeH-cdft-5.inp 0.1451730893010 OK ( 0.69 sec) HeH-cdft-6.inp 0.1451730893010 OK ( 0.63 sec) HeH-cdft-7.inp 0.1451730893010 OK ( 0.63 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.27 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-2 (195 of 243) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/TMC/regtest_ana_post_proc (205 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048520094 OK ( 1.72 sec) si128-elpa-qr.inp 0.24150048520094 OK ( 1.82 sec) si128-elpa-qr-unsafe.inp 0.24150048520094 OK ( 1.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-elpa-qr (201 of 243) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/FE/regtest-1 (206 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.27 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.06 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.08 sec) TMC_ana_dip_cl.inp 0.24431502075681572 OK ( 0.05 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.05 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.11 sec) TMC_ana_extend_trajectory.inp - OK ( 0.28 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/TMC/regtest_ana_post_proc (205 of 243) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881020 OK ( 1.83 sec) wfn_ex2.inp -636.12635360967352 OK ( 1.88 sec) wfn_ex3.inp -636.12635356502778 OK ( 2.09 sec) wfn_ex4.inp -636.12635359100284 OK ( 2.35 sec) H2O-4.inp -636.04298707892838 OK ( 3.32 sec) LiH.inp 1.045281E+01 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest-3-3 (198 of 243) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-9 (207 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.10 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 1.61 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 3.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-all-electron (202 of 243) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ot-refine-3 (208 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-11 (209 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.65 sec) farming-2.inp - OK ( 0.56 sec) farming-3.inp - OK ( 0.33 sec) farming-4.inp - OK ( 0.64 sec) farming-5.inp - OK ( 0.59 sec) farming-6.inp - OK ( 0.22 sec) farming-7.inp - OK ( 0.46 sec) farming-8.inp - OK ( 0.51 sec) farming-9.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/FARMING/regtest-1 (204 of 243) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-as (210 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088575 OK ( 2.06 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104157 OK ( 2.10 sec) H2O-hybrid-pbe0.inp -76.31995335312672 OK ( 1.98 sec) H2O-hybrid-b3lyp.inp -76.37338940401855 OK ( 1.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-hybrid-1 (203 of 243) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-rtp-1 (211 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 7.10 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.18 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-epr-2 (199 of 243) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-13 (212 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 2.48 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 2.31 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 2.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/FE/regtest-1 (206 of 243) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nmr-3 (213 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.18 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.36 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.21 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.24 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.18 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.24 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-9 (207 of 243) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 0.96 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 0.95 sec) vib-mixed.inp 2160.694012 OK ( 2.87 sec) dip-mixed.inp -17.248506334900586 OK ( 0.68 sec) vib-int-mixed.inp 2284.491113 OK ( 11.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ot-1-vib (200 of 243) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-3-1 (215 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.15 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.17 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.18 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.18 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.18 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.19 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.20 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.21 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.21 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.23 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-11 (209 of 243) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mom-1 (216 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 1.18 sec) be.inp -14.49107600944465 OK ( 5.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-as (210 of 243) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/NEB/regtest-2 (214 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/NEB/regtest-1 (217 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681654 OK ( 0.33 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 0.39 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231908 OK ( 0.66 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231905 OK ( 0.62 sec) h2o_ot_refine_3.inp -17.08884672062653 OK ( 0.22 sec) h2o_ot_refine_4.inp -17.11857283462035 OK ( 0.25 sec) o2_ot_refine_3.inp -31.60858514412412 OK ( 0.42 sec) o2_ot_refine_4.inp -31.58768162894826 OK ( 0.30 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.16 sec) h2o_ot_precond_2.inp -16.06790080245652 OK ( 0.14 sec) h2o_ot_precond_3.inp -16.02559849773785 OK ( 0.17 sec) h2o_ot_precond_4.inp -15.85782186381702 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ot-refine-3 (208 of 243) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-kind (218 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.32 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.63 sec) H2-rtp.inp -0.90223968349591 OK ( 0.97 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.06 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.80 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-rtp-1 (211 of 243) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-pao-3 (219 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 3.65 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 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-2019-07-19_19-39-22/tests/Fist/regtest-13 (212 of 243) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/optimize_input/regtest-1 (220 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.09 sec) driver.inp 0.1072347063760515E+03 OK ( 0.29 sec) driver-restart.inp 0.1076965059321600E+03 OK ( 0.63 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/optimize_input/regtest-1 (220 of 243) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775161 OK ( 0.90 sec) 2gly_CI-NEB.inp -0.18925537289878 OK ( 0.91 sec) 2gly_EB-NEB.inp 49.32408422891255 OK ( 0.83 sec) 2gly_IT-NEB.inp 0.38518828458706 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/NEB/regtest-1 (217 of 243) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-properties/resp (222 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.54 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.30 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.34 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.32 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-pao-3 (219 of 243) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615058 OK ( 1.14 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 1.58 sec) HeH-cdft-state-2-reversed.inp -1.819391902442 OK ( 1.70 sec) HeH-mixed-cdft-reversed-1.inp 616.641603571592 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-cdft-3-1 (215 of 243) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-spin-spin-1 (221 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest-3-1 (224 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 3.44 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.12 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nmr-3 (213 of 243) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-field (225 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nmr-2 (223 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416963 OK ( 0.57 sec) h2o_pbe_mom_s1.inp -16.95846444424903 OK ( 0.59 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 0.58 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.53 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 0.67 sec) h2o_pbe_mom_t2.inp -16.87080862223539 OK ( 0.58 sec) h2o_pbe_mom_t3.inp -16.82720533369757 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-mom-1 (216 of 243) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/FE/regtest-3 (226 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383607203 OK ( 0.88 sec) 2gly_DIIS-NEB.inp -2.62726002521100 OK ( 0.70 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460278 OK ( 0.53 sec) 2gly_DIIS-SD-2.inp -1.06490775790857 OK ( 0.74 sec) 2gly_DIIS-DNEB.inp -1.91989337360663 OK ( 0.83 sec) 2gly_DIIS-SM.inp 1.75820641299328 OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/NEB/regtest-2 (214 of 243) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-optbas (227 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-field efield.inp - OK ( 0.13 sec) dfield.inp - OK ( 0.07 sec) efield_md.inp 0.374760458659E-02 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-field (225 of 243) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-elpa (228 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-elpa H2O-6.inp -17.14603641576940 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-elpa (228 of 243) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-linearscaling (229 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555815 OK ( 0.19 sec) H-0.inp -0.319258384771667 OK ( 0.10 sec) H2-0.inp -0.993280881213762 OK ( 0.15 sec) H2.inp -0.037305167769230 OK ( 0.10 sec) H2O-MNDO.inp -12.913048351744971 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SE/regtest-3-1 (224 of 243) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SWARM/regtest-glbopt-1 (230 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.36 sec) CH3OH_periodic.inp 2.456029 OK ( 0.32 sec) graphite.inp -1.073313 OK ( 0.68 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.33 sec) graphite_REPEAT.inp 0.006058 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-properties/resp (222 of 243) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/TAMC/regtest (231 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845329 OK ( 0.75 sec) opt-1.inp -.46916008E+03 OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-optbas (227 of 243) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 1.65 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/FE/regtest-3 (226 of 243) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS (232 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/NEB/regtest-3 (233 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.45 sec) w3-filter.inp -51.14051793380913 OK ( 0.67 sec) w3-filter-2.inp -78.30555080270773 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-linearscaling (229 of 243) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-polar (234 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.27 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.19 sec) LJ10_mincrawl_1.inp -0.28422205E-01 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/SWARM/regtest-glbopt-1 (230 of 243) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 4.38 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-nmr-2 (223 of 243) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.66 sec) ch4-gapw-issc-2.inp 0.1124132863258170E+01 OK ( 0.90 sec) no-gapw-issc-1.inp 0.2411285287425709E+03 OK ( 0.94 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.37 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.79 sec) he-polar-1.inp 0.136258E+02 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-spin-spin-1 (221 of 243) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-lrigpw (236 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/FE/regtest-2 (237 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-lsroks (235 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664269 OK ( 0.77 sec) 2gly_IT-NEB-res.inp 0.38518828458707 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/NEB/regtest-3 (233 of 243) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-fftw (238 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/TAMC/regtest dimer.inp -31.336010789587696 OK ( 3.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/TAMC/regtest (231 of 243) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026096105 OK ( 1.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QMMM/QS/regtest-lrigpw (236 of 243) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-quip (239 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271152 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-fftw (238 of 243) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/ATOM/regtest-libxc (240 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sto (241 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS C.inp -5.33863059845551 OK ( 3.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS (232 of 243) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ri-laplace-mp2-cubic (242 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/Fist/regtest-quip (239 of 243) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dm-ls-scf-4 (243 of 243) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/FE/regtest-2 (237 of 243) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-lsroks O2.inp -31.43642997434276 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-lsroks (235 of 243) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/ATOM/regtest-libxc (240 of 243) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sto H2O_t1.inp -75.65968909946140 OK ( 2.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-sto (241 of 243) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902110 OK ( 0.46 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902110 OK ( 0.57 sec) H2O-dft-ls-PROOT3.inp -17.031737715849744 OK ( 0.56 sec) H2O-dft-ls-PROOT4.inp -17.031737702667684 OK ( 0.47 sec) H2O-dft-ls-PROOT5.inp -17.031737600341970 OK ( 0.46 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145989 OK ( 0.43 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145989 OK ( 0.42 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145989 OK ( 0.42 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145911 OK ( 0.45 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152427 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-dm-ls-scf-4 (243 of 243) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720185 OK ( 4.91 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944670 OK ( 5.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-ri-laplace-mp2-cubic (242 of 243) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-kind ch2o_1.inp -22.56644338703074 OK ( 0.47 sec) ch2o_2.inp -22.56644338703074 OK ( 0.50 sec) ch2o_3.inp -59.93603129436770 OK ( 0.48 sec) ch2o_4.inp -59.93603129436722 OK ( 0.43 sec) ch2o_5.inp -22.56644338703074 OK ( 0.44 sec) ch2o_6.inp -59.93603129436828 OK ( 0.43 sec) ch2o_7.inp -22.56644338703074 OK ( 0.39 sec) ch2o_8.inp -22.56644338703074 OK ( 0.39 sec) ch2o_9.inp -22.56644338703074 OK ( 0.39 sec) H2_upf.inp -1.13501865436667 OK ( 4.69 sec) H2O_upf.inp -17.11482463931429 OK ( 7.08 sec) CH2O_upf.inp -22.74201990193799 OK ( 7.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-kind (218 of 243) done in 30.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.40 sec) h2o_LRraman_loc.inp 0.00915 OK ( 5.57 sec) h2o_LRraman_noort.inp 0.02330 OK ( 1.59 sec) H2O_md_polar.inp 0.63532 OK ( 9.91 sec) xTB_LRraman.inp 0.00624 OK ( 0.19 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.19 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/tests/QS/regtest-polar (234 of 243) done in 22.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-07-19_19-39-22 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=97.62, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=20.7784, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=16.2532, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=9.943, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=6.196, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=3.026, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3218 Number of NEW tests 0 Total number of tests 3218 GREPME 0 0 3218 0 3218 X Summary: correct: 3218 / 3218; 19min Status: OK -------------------------------------------------------------------------- Regtest took 1153.00 seconds. -------------------------------------------------------------------------- Fri Jul 19 19:58:34 UTC 2019 *************************** testing ended ******************************** EndDate: 2019-07-19 19:58:35+00:00