StartDate: 2020-08-04 19:38:53+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: 00b827faebe246a083bde80215bc8c6481d23044 CommitTime: 2020-08-04 20:02:32 +0200 CommitAuthor: Harmen Stoppels CommitSubject: Bump to 6.5.6 to fix the cuda streams issue Trying to pull image cp2k-toolchain-fedora... image not found. #################### Building Image cp2k-toolchain-fedora #################### Dockerfile: /tools/toolchain/Dockerfile Build-Args: LIBINT_LMAX=4 BASE_IMAGE=fedora:32 Sending build context to Docker daemon 492.5kB Step 1/47 : ARG BASE_IMAGE=ubuntu:20.04 Step 2/47 : FROM ${BASE_IMAGE} 32: Pulling from library/fedora c7def56d621e: Already exists Digest: sha256:d6a6d60fda1b22b6d5fe3c3b2abe2554b60432b7b215adc11a2b5fae16f50188 Status: Downloaded newer image for fedora:32 ---> a368cbcfa678 Step 3/47 : ARG MPI_MODE=mpich ---> Using cache ---> cc2cd7e38aa2 Step 4/47 : ARG LIBINT_LMAX=5 ---> Using cache ---> 5b012b8ceae7 Step 5/47 : ARG BASE_IMAGE ---> Using cache ---> 510784b23be3 Step 6/47 : USER root ---> Using cache ---> 0aeb11dc25a5 Step 7/47 : COPY ./install_requirements*.sh ./ ---> Using cache ---> 09e8226971b5 Step 8/47 : RUN ./install_requirements.sh ${BASE_IMAGE} ---> Using cache ---> 827679d29e20 Step 9/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 2036da0f1464 Step 10/47 : RUN mkdir scripts ---> Using cache ---> 36753839b53c Step 11/47 : COPY ./scripts/VERSION ./scripts/parse_if.py ./scripts/tool_kit.sh ./scripts/common_vars.sh ./scripts/signal_trap.sh ./scripts/ ---> Using cache ---> b63251e4694b Step 12/47 : COPY ./install_cp2k_toolchain.sh . ---> Using cache ---> ac98bfa271c5 Step 13/47 : RUN ./install_cp2k_toolchain.sh --install-all --mpi-mode=${MPI_MODE} --libint-lmax=${LIBINT_LMAX} --dry-run ---> Using cache ---> 85b1184c0680 Step 14/47 : COPY ./scripts/install_gcc.sh ./scripts/get_openblas_arch.sh ./scripts/setup_buildtools.sh ./scripts/openblas-0.3.6-disable-avx512.patch ./scripts/ ---> Using cache ---> 73a3bcf6a52d Step 15/47 : COPY ./scripts/files/gcc-10.2.0-cpp-__has_include.patch ./scripts/files/ ---> Using cache ---> f04f1052ffc0 Step 16/47 : RUN ./scripts/install_gcc.sh && ./scripts/setup_buildtools.sh && rm -rf ./build ---> Using cache ---> e9b55b0034d6 Step 17/47 : COPY ./scripts/install_cmake.sh ./scripts/ ---> Using cache ---> 80bd76c9be1f Step 18/47 : RUN ./scripts/install_cmake.sh && rm -rf ./build ---> Using cache ---> d46bfc8be76e Step 19/47 : COPY ./scripts/install_mpich.sh ./scripts/install_openmpi.sh ./scripts/install_intelmpi.sh ./scripts/ ---> Using cache ---> b652338f208c Step 20/47 : RUN ./scripts/install_openmpi.sh && ./scripts/install_mpich.sh && ./scripts/install_intelmpi.sh && rm -rf ./build ---> Using cache ---> 280592dc97c3 Step 21/47 : COPY ./scripts/install_valgrind.sh ./scripts/ ---> Using cache ---> 98f083db00b6 Step 22/47 : RUN ./scripts/install_valgrind.sh && rm -rf ./build ---> Using cache ---> 809637fcc496 Step 23/47 : COPY ./scripts/install_reflapack.sh ./scripts/install_mkl.sh ./scripts/install_acml.sh ./scripts/install_openblas.sh ./scripts/install_mathlibs.sh ./scripts/ ---> Using cache ---> d892260c7e89 Step 24/47 : RUN ./scripts/install_mathlibs.sh && rm -rf ./build ---> Using cache ---> 98f3f0d6d682 Step 25/47 : COPY ./scripts/install_fftw.sh ./scripts/ ---> Using cache ---> ab55cb3bde12 Step 26/47 : RUN ./scripts/install_fftw.sh && rm -rf ./build ---> Using cache ---> c527e5e08579 Step 27/47 : COPY ./scripts/install_libint.sh ./scripts/ ---> Using cache ---> 4dc5ed0c22ec Step 28/47 : RUN ./scripts/install_libint.sh && rm -rf ./build ---> Using cache ---> 2dfab1f0e819 Step 29/47 : COPY ./scripts/install_libxc.sh ./scripts/ ---> Using cache ---> e9baced43e8a Step 30/47 : RUN ./scripts/install_libxc.sh && rm -rf ./build ---> Using cache ---> aa36f73a722e Step 31/47 : COPY ./scripts/install_libsmm.sh ./scripts/install_libxsmm.sh ./scripts/install_scalapack.sh ./scripts/install_cosma.sh ./scripts/ ---> Using cache ---> 7ebc01eed491 Step 32/47 : COPY ./scripts/files/scalapack-2.1.0-gcc10.patch ./scripts/files/ ---> Using cache ---> bb919894e169 Step 33/47 : RUN ./scripts/install_libsmm.sh && ./scripts/install_libxsmm.sh && ./scripts/install_scalapack.sh && ./scripts/install_cosma.sh && rm -rf ./build ---> Using cache ---> d05fce6608ee Step 34/47 : COPY ./scripts/install_elpa.sh ./scripts/ ---> Using cache ---> cb7ea6849f01 Step 35/47 : RUN ./scripts/install_elpa.sh && rm -rf ./build ---> Using cache ---> 4f38238820df Step 36/47 : COPY ./scripts/install_ptscotch.sh ./scripts/install_superlu.sh ./scripts/install_pexsi.sh ./scripts/ ---> Using cache ---> ee8f3196ad37 Step 37/47 : RUN ./scripts/install_ptscotch.sh && ./scripts/install_superlu.sh && ./scripts/install_pexsi.sh && rm -rf ./build ---> Using cache ---> b5017002c5e9 Step 38/47 : COPY ./scripts/install_quip.sh ./scripts/install_plumed.sh ./scripts/ ---> Using cache ---> 145fa1dc21f0 Step 39/47 : RUN ./scripts/install_quip.sh && ./scripts/install_plumed.sh && rm -rf ./build ---> Using cache ---> 61f72c1ea864 Step 40/47 : COPY ./scripts/install_gsl.sh ./scripts/install_hdf5.sh ./scripts/ ---> Using cache ---> 3bbd6d81ab01 Step 41/47 : RUN ./scripts/install_gsl.sh && ./scripts/install_hdf5.sh && rm -rf ./build ---> Using cache ---> aeb0d536b06c Step 42/47 : COPY ./scripts/install_libvdwxc.sh ./scripts/install_spglib.sh ./scripts/install_spfft.sh ./scripts/ ---> e3f813cec0af Step 43/47 : RUN ./scripts/install_libvdwxc.sh && ./scripts/install_spglib.sh && ./scripts/install_spfft.sh && rm -rf ./build ---> Running in 41fe325bacbf ==================== Installing libvdwxc ==================== libvdwxc-0.4.0.tar.gz: OK Checksum of libvdwxc-0.4.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.4.0 Step libvdwxc took 14.00 seconds. ==================== Installing spglib ==================== spglib-1.15.1.tar.gz: OK Checksum of spglib-1.15.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-1.15.1 Step spglib took 3.00 seconds. ==================== Installing spfft ==================== SpFFT-0.9.12.tar.gz: OK Checksum of SpFFT-0.9.12.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-0.9.12 Step spfft took 7.00 seconds. Removing intermediate container 41fe325bacbf ---> e747692b5995 Step 44/47 : COPY ./scripts/install_sirius.sh ./scripts/ ---> 433e38f47c28 Step 45/47 : RUN ./scripts/install_sirius.sh && rm -rf ./build ---> Running in aa1fecd82ac0 ==================== Installing SIRIUS ==================== SIRIUS-6.5.6.tar.gz: OK Checksum of SIRIUS-6.5.6.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-6.5.6 Step sirius took 143.00 seconds. Removing intermediate container aa1fecd82ac0 ---> 9d07e7211970 Step 46/47 : COPY ./scripts/arch_base.tmpl ./scripts/generate_arch_files.sh ./scripts/ ---> 92fe2dbb97af Step 47/47 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in 65681adebf93 ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.psmp Wrote /opt/cp2k-toolchain/install/arch/local.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_valgrind.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_valgrind.psmp ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 32 ARCH=local VERSION="ssmp sdbg psmp pdbg" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for valgrind versions are named "local_valgrind.*" arch files for coverage versions are named "local_coverage.*" Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers. It is possible to use the provided CP2K arch files as guidance. Removing intermediate container 65681adebf93 ---> 728f6c5eb66e Successfully built 728f6c5eb66e Successfully tagged gcr.io/cp2k-org-project/img_cp2k-toolchain-fedora-arch-132:gittree-3327eeb-buildargs-48a8259 Pushing image cp2k-toolchain-fedora... done. Trying to pull image cp2k-fedora-psmp... image not found. #################### Building Image cp2k-fedora-psmp #################### Dockerfile: /tools/docker/Dockerfile.test_psmp Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-fedora-arch-132:gittree-3327eeb-buildargs-48a8259 Sending build context to Docker daemon 70.14kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 728f6c5eb66e Step 3/9 : WORKDIR /workspace ---> Running in 9c735ee0cab3 Removing intermediate container 9c735ee0cab3 ---> 8ef7af6a55f8 Step 4/9 : COPY ./scripts/install_basics.sh . ---> 77daf74823c1 Step 5/9 : RUN ./install_basics.sh ---> Running in 17bbda2b84d6 Installing Fedora packages... done. Cloning cp2k repository... done. Removing intermediate container 17bbda2b84d6 ---> e27b1c17d263 Step 6/9 : COPY ./scripts/install_regtest.sh . ---> 8170896f6b69 Step 7/9 : RUN ./install_regtest.sh local psmp ---> Running in 9c90437c062f './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_valgrind.psmp' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.psmp' './local_valgrind.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.ssmp' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Removing intermediate container 9c90437c062f ---> 3a4879785d39 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> aa2411cc47da Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "psmp"] ---> Running in bb424572678f Removing intermediate container bb424572678f ---> 7f65b5f45fef Successfully built 7f65b5f45fef Successfully tagged gcr.io/cp2k-org-project/img_cp2k-fedora-psmp-arch-132:gittree-74be47b-buildargs-922c0fc Pushing image cp2k-fedora-psmp... done. #################### Running Image cp2k-fedora-psmp #################### ========== Fetching Git Commit ========== CommitSHA: 00b827faebe246a083bde80215bc8c6481d23044 CommitTime: 2020-08-04 20:02:32 +0200 CommitAuthor: Harmen Stoppels CommitSubject: Bump to 6.5.6 to fix the cuda streams issue ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 51 input files and 0 errors. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/psmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version psmp -cp2kdir ../../../ /workspace/cp2k/tools/regtesting/do_regtest: line 624: ps: command not found *************************** testing started ****************************** started on Tue Aug 4 20:04:32 UTC 2020 configuration: local-psmp regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32 regtesting location last dir: /workspace/cp2k/regtesting/local/psmp/LAST-local-psmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 2 OMP_NUM_THREADS = 2 cp2k_run_prefix = mpiexec --bind-to none -np 2 cp2k_run_postfix = cp2k_prefix = mpiexec --bind-to none -np 2 /workspace/cp2k/regtesting/local/psmp/../../..//exe/local/cp2k.psmp cp2k_postfix = cp2k_version = psmp dir_triplet = local job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: 00b827faebe246a083bde80215bc8c6481d23044 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr: 28f8e757d28acf2b7bf9689323fa4d2a01f62db3 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 CommitTime: 2020-08-04 20:02:32 +0200 CommitAuthor: Harmen Stoppels CommitAuthorEmail: harmenstoppels@gmail.com CommitSubject: Bump to 6.5.6 to fix the cuda streams issue --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115596 115596 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-10.2.0/bin/g++ AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__COSMA -D__ELPA -D__LIBPEXSI -D__QUIP -D__PLUMED2 -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__SPFFT -D__SIRIUS # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.10/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.15.1/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.12/include' -I/opt/cp2k-toolchain/install/sirius-6.5.6/include -std=c99 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.10/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.15.1/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.12/include' -I/opt/cp2k-toolchain/install/sirius-6.5.6/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.10/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -L'/opt/cp2k-toolchain/install/cosma-2.2.0/lib64' -Wl,-rpath='/opt/cp2k-toolchain/install/cosma-2.2.0/lib64' -L'/opt/cp2k-toolchain/install/elpa-2020.05.001/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2020.05.001/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -L'/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -L'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/lib' -L'/opt/cp2k-toolchain/install/plumed-2.6.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.6.1/lib' -L'/opt/cp2k-toolchain/install/gsl-2.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.6/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -L'/opt/cp2k-toolchain/install/spglib-1.15.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.15.1/lib' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.12/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.12/lib' -L'/opt/cp2k-toolchain/install/sirius-6.5.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-6.5.6/lib' LIBS = -lsirius -lspfft -lsymspg -lvdwxc -lhdf5 -lhdf5_hl -lgsl -lgslcblas -lplumed -ldl -lstdc++ -lz -ldl -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lcosma_pxgemm -lcosma -lgrid2grid -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lmpicxx -lopenblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 # Until https://gcc.gnu.org/bugzilla/show_bug.cgi?id=96312 is fixed eri_mme_lattice_summation.o: eri_mme_lattice_summation.F $(TOOLSRC)/build_utils/fypp $(FYPPFLAGS) $< $*.F90 $(FC) -c $(FCFLAGS) -Wno-error=uninitialized -D__SHORT_FILE__="\"$(subst $(SRCDIR)/,,$<)\"" -I'$(dir $<)' $(OBJEXTSINCL) $*.F90 $(FCLOGPIPE) -------------------------- Build-Tools ----------------------------------- =========== FC (psmp) =========== mpif90 --version GNU Fortran (GCC) 10.2.0 Copyright (C) 2020 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (psmp) =========== /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gcc --version gcc (GCC) 10.2.0 Copyright (C) 2020 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (psmp) =========== ar V GNU ar version 2.34-4.fc32 Copyright (C) 2020 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (psmp) ========== make --version GNU Make 4.2.1 Built for x86_64-redhat-linux-gnu Copyright (C) 1988-2016 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (psmp) ========= /usr/bin/env python3 --version Python 3.8.5 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc15 (Development Version) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=psmp (make output is written to /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/make.out) make -j 32 ARCH=local VERSION=psmp went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/psmp/../../..//exe/local/cp2k.psmp : linux-vdso.so.1 (0x00007ffca2a73000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.12/lib/libspfft.so.0 (0x00007f75edddf000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.15.1/lib/libsymspg.so.1 (0x00007f75edd8e000) libhdf5.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5.so.200 (0x00007f75ed898000) libhdf5_hl.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5_hl.so.200 (0x00007f75ed872000) libgsl.so.25 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgsl.so.25 (0x00007f75ed5b7000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgslcblas.so.0 (0x00007f75ed57a000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.6.1/lib/libplumed.so (0x00007f75ed571000) libdl.so.2 => /lib64/libdl.so.2 (0x00007f75ed564000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libstdc++.so.6 (0x00007f75ed38f000) libz.so.1 => /lib64/libz.so.1 (0x00007f75ed375000) libpthread.so.0 => /lib64/libpthread.so.0 (0x00007f75ed353000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007f75ed33d000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f75ed11b000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f75ed111000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007f75ece08000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007f75ecde4000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.10/lib/libopenblas.so.0 (0x00007f75ec265000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpifort.so.12 (0x00007f75ec1e6000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgfortran.so.5 (0x00007f75ebf2d000) libm.so.6 => /lib64/libm.so.6 (0x00007f75ebde5000) libmvec.so.1 => /lib64/libmvec.so.1 (0x00007f75ebdb9000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgomp.so.1 (0x00007f75ebd78000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgcc_s.so.1 (0x00007f75ebd5e000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libquadmath.so.0 (0x00007f75ebd15000) libc.so.6 => /lib64/libc.so.6 (0x00007f75ebb4b000) /lib64/ld-linux-x86-64.so.2 (0x00007f75ede16000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.6.1/lib/libplumedKernel.so (0x00007f75eb358000) librt.so.1 => /lib64/librt.so.1 (0x00007f75eb34d000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack quip smm_dnn smm xsmm plumed2 spglib sirius Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/test/UNIT/parallel_rng_types_unittest (1 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/UNIT/parallel_rng_types_unittest (1 of 263) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/test/UNIT/libcp2k_unittest (2 of 263) Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/test/UNIT/grid_collocate_unittest (3 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-corr_dipm (4 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-admm-gapw (5 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/UNIT/grid_collocate_unittest (3 of 263) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-rs-dhft (6 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/UNIT/libcp2k_unittest (2 of 263) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sos-mp2-lr (7 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-rpa-lr (8 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mp2-lr (9 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-xastdp (10 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-negf (11 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144148 OK ( 3.95 sec) H2O-srLDAlrMP2.inp -14.953293495364310 OK ( 4.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-rs-dhft (6 of 263) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-negf-fft (12 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 2.55 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 9.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-corr_dipm (4 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ri-rpa-axk (13 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330660469 OK ( 6.01 sec) H2O-sos-mp2-lr.inp -16.861066997406564 OK ( 5.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sos-mp2-lr (7 of 263) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ri-rpa-rse (14 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757774930 OK ( 6.82 sec) Cubic_RPA_RSE_H2.inp -1.174785704119253 OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ri-rpa-rse (14 of 263) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-hirshfeld-2 (15 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-negf li_chain.inp - OK ( 22.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-negf (11 of 263) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-hirshfeld (16 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621154 OK ( 4.90 sec) H2O-ri-rpa-lr-mme.inp -16.851159582017370 OK ( 3.29 sec) H2O-rpa-axk-lr.inp -16.840956522839996 OK ( 8.10 sec) H2O-rpa-cubic-lr.inp -16.867724875642232 OK ( 4.95 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482752451 OK ( 2.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-rpa-lr (8 of 263) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SIRIUS/regtest-1 (17 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373261963 OK ( 5.49 sec) H2O-mp2-gpw-lr.inp -16.964068900722360 OK ( 2.86 sec) H2O-ri-mp2-lr.inp -16.861821881784387 OK ( 4.46 sec) H2O-ri-mp2-lr-mme.inp -16.856287095031789 OK ( 11.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mp2-lr (9 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-embed (18 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615063 OK ( 1.30 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.42 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.50 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.34 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.30 sec) HeH-cdft-3.inp 1.197176183679 OK ( 0.40 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-hirshfeld (16 of 263) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-pod (19 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615062 OK ( 1.22 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 0.76 sec) HeH-cdft-state-2.inp 1.849710970093 OK ( 1.55 sec) HeH-mixed-cdft-1.inp 204.357138289207 OK ( 0.56 sec) HeH-mixed-cdft-2.inp 154.149819064031 OK ( 0.57 sec) HeH-mixed-cdft-3.inp -2.80477609770115 OK ( 0.50 sec) HeH-mixed-cdft-8.inp 204.357138289208 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-hirshfeld-2 (15 of 263) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-debug-1 (20 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411400794 OK ( 12.99 sec) RPA_AXK_H2O_svd.inp -17.230359328507873 OK ( 12.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ri-rpa-axk (13 of 263) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-debug-2 (21 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 29.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-negf-fft (12 of 263) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-debug-3 (22 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918428 OK ( 5.31 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918426 OK ( 5.51 sec) CH3-BP-CAUCHY.inp -7.34857884918430 OK ( 5.88 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959318 OK ( 3.63 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586201 OK ( 6.40 sec) H2O-ADMMP-OPTX.inp -16.84585714177487 OK ( 2.35 sec) O2-triplet-ADMMS.inp -31.32005439212328 OK ( 16.40 sec) MD-1.inp -8.05212222523913 OK ( 13.84 sec) H2-geo-ALL.inp -1.15560300364868 OK ( 10.57 sec) MD-2-ALL.inp -8.05318571883476 OK ( 11.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-admm-gapw (5 of 263) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-diag (23 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 24.46 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 24.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-debug-3 (22 of 263) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/xTB/regtest-1 (24 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 4.30 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.10 sec) H2O-B3LYP-full.inp 519.822873 OK ( 7.03 sec) H2O-B3LYP-full-restart.inp - OK ( 1.15 sec) CO-PBE0.inp 519.471902 OK ( 4.13 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 9.65 sec) Ne-pbc-truncated.inp 890.773794 OK ( 3.21 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 3.86 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 2.07 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 2.68 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 2.71 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 17.36 sec) CH3-PBE-uks.inp 265.243341 OK ( 20.91 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 3.77 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 3.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-xastdp (10 of 263) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/xTB/regtest-2 (25 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212948 OK ( 7.71 sec) hellium-pbe-4A.inp -4.96152027219931 OK ( 16.28 sec) hellium-pbe-5A.inp -4.96149931114726 OK ( 12.21 sec) ethylene-pbe-4A.inp -26.56120428945597 OK ( 9.50 sec) furane-pbe-4A.inp -80.83277823390866 OK ( 23.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-pod (19 of 263) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/xTB/regtest-3 (26 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 6.47 sec) h2o_polar.inp 0.164538039002E+02 OK ( 9.19 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 6.25 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 8.57 sec) h2o_gga.inp 0.163373158129E+02 OK ( 19.40 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 20.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-debug-1 (20 of 263) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/xTB/regtest-4 (27 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501127 OK ( 1.34 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.41 sec) H2O-32-xtb-ls-3.inp -92.315985244652168 OK ( 0.54 sec) H2O-32-xtb-ls-4.inp -92.315984055047466 OK ( 0.63 sec) H2O-32-xtb-ls-5.inp -92.315984900840050 OK ( 0.56 sec) H2O-32-xtb-ls-6.inp -92.315984055047466 OK ( 0.61 sec) H2O-32-xtb-ls-7.inp -92.315984880279345 OK ( 0.46 sec) H2O-32-xtb-ls-8.inp -92.315984903564384 OK ( 0.60 sec) H2O-xtb-tc2-1.inp -92.315984177510813 OK ( 0.59 sec) H2O-xtb-tc2-2.inp -92.315984177511325 OK ( 0.53 sec) H2O-32-xtb-trs4.inp -46.150675498649129 OK ( 0.40 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649129 OK ( 0.47 sec) h2o_vib.inp 1465.664690 OK ( 1.86 sec) tmol.inp -41.908538858132438 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/xTB/regtest-4 (27 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/xTB/regtest-5 (28 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331299061E+02 OK ( 22.60 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 22.79 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 11.88 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 27.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-debug-2 (21 of 263) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-almo-strong (29 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SIRIUS/regtest-1 Au.inp -147.225566687880189 OK ( 12.66 sec) Fe.inp -253.637351912224005 OK ( 14.95 sec) Fe_dos.inp -253.637351912224005 OK ( 15.16 sec) He-full-potential.inp -2.834735467777147 OK ( 38.07 sec) SrVO.inp -156.376729556246374 OK ( 14.30 sec) LiF.inp -36.658529651801160 OK ( 3.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SIRIUS/regtest-1 (17 of 263) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-elpa-2 (30 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484160 OK ( 0.29 sec) H2O-elpa-redistribute-forced.inp -16.973327966484160 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-elpa-2 (30 of 263) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-5 (31 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 1.19 sec) H2O-field-gopt-lsd.inp -5.76960970095175 OK ( 2.13 sec) H2O-field.inp - OK ( 8.85 sec) H2O-field-lsd.inp -5.76948986131182 OK ( 0.57 sec) HF-field.inp -5.62817044142140 OK ( 1.09 sec) HF-field-gopt.inp -5.66007154626774 OK ( 0.93 sec) HF-field-debug.inp - OK ( 6.74 sec) HF-dfilter-debug.inp - OK ( 3.87 sec) HF-dfield-gopt.inp -5.66113975866155 OK ( 1.28 sec) HF-dfield.inp -5.66099020966660 OK ( 0.55 sec) HF-dfield-debug.inp - OK ( 3.15 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.21 sec) HF-loc-field-gopt.inp -5.66976248338795 OK ( 1.37 sec) HF-loc-field-debug.inp - OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/xTB/regtest-2 (25 of 263) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Pimd/regtest-1 (32 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.25 sec) h2o_rtp.inp -5.76549019124211 OK ( 4.03 sec) h2o_emd.inp -5.76683221354592 OK ( 2.79 sec) si8_wan.inp -14.36403406802526 OK ( 1.18 sec) si_kp.inp -14.75266668155254 OK ( 2.24 sec) tmol.inp -41.90853885813242 OK ( 0.60 sec) ch2o.inp -7.84456570305608 OK ( 0.24 sec) ch2o_print.inp -7.84456570305608 OK ( 0.34 sec) ch2o_cube.inp -7.84456570305608 OK ( 0.92 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.32 sec) ch2o_loc.inp -13.55045387785811 OK ( 1.32 sec) ch2o_mos.inp -7.84456570305608 OK ( 0.78 sec) si_print.inp -14.75266668154363 OK ( 1.97 sec) si_band.inp -14.75266668154364 OK ( 1.54 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.30 sec) graphite-stm.inp -7.91352193418847 OK ( 8.33 sec) si_dos.inp -14.75266668154364 OK ( 1.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/xTB/regtest-3 (26 of 263) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Pimd/regtest-2 (33 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.30 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.34 sec) ch2o_lsd.inp -7.19650182424155 OK ( 2.39 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.88 sec) tmol.inp -41.90853885813242 OK ( 0.55 sec) h2.inp -1.03458111733093 OK ( 0.44 sec) h2_kab.inp -0.99816595710837 OK ( 0.40 sec) h2o-md.inp -185.14802701162779 OK ( 6.79 sec) h2o_str.inp -5.76547341028038 OK ( 2.51 sec) h2o-atprop.inp -185.16704903779490 OK ( 8.02 sec) h2o-atprop0.inp -187.45499307089003 OK ( 1.16 sec) si_geo.inp -14.55678348978414 OK ( 1.83 sec) si_kp.inp -14.75431646565681 OK ( 20.06 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/xTB/regtest-1 (24 of 263) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mp2-grad (34 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102486 OK ( 0.75 sec) He2H-cdft-state-1a.inp 1.594524947126 OK ( 1.28 sec) He2H-cdft-state-1b.inp 0.515235783266 OK ( 2.20 sec) He2H-cdft-state-2a.inp 1.994632273690 OK ( 1.98 sec) He2H-cdft-state-2b.inp 1.852668458844 OK ( 1.12 sec) He2H-mixed-cdft-1.inp -6.84813719584951 OK ( 1.05 sec) He2H-mixed-cdft-2.inp -7.90368524005472 OK ( 1.02 sec) He2H-mixed-cdft-3.inp -5.78009324694004 OK ( 0.71 sec) He2H-mixed-cdft-4.inp -6.73674733929148 OK ( 3.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-5 (31 of 263) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-kp-2 (35 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846774 OK ( 1.40 sec) He2-cdft-diag-1.inp -4.526329437291762 OK ( 1.61 sec) He2-cdft-diag-2.inp -4.526329530761115 OK ( 1.67 sec) He2-mixed-cdft-diag-1.inp 444.493157682013 OK ( 0.86 sec) He2-mixed-cdft-diag-2.inp 0.120864933551 OK ( 0.93 sec) He2-mixed-cdft-diag-3.inp 444.493471275990 OK ( 0.90 sec) He2-mixed-cdft-diag-5.inp 444.493471275990 OK ( 0.94 sec) He2-mixed-cdft-diag-6.inp 34.273313989934 OK ( 0.89 sec) He2-mixed-cdft-diag-7.inp 535.869873289157 OK ( 0.94 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112392197 OK ( 1.24 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417542507 OK ( 1.42 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790131306 OK ( 0.87 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224521420 OK ( 8.80 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335493599 OK ( 8.52 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075427477 OK ( 10.03 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550176561 OK ( 9.37 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401370 OK ( 5.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-diag (23 of 263) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-pao-2 (36 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716469 OK ( 6.74 sec) bn.inp -50.599959228811841 OK ( 7.46 sec) BNH2-sheet.inp -13.641848377424136 OK ( 11.49 sec) FH-chain.strong.inp -98.638850796748216 OK ( 1.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-almo-strong (29 of 263) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-tddfpt-2 (37 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 27.83 sec) ice.inp -46.31849039724636 OK ( 7.46 sec) ice2.inp -46.30633640910415 OK ( 17.44 sec) Ru_geo.inp -7.01246011343806 OK ( 14.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/xTB/regtest-5 (28 of 263) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-tddfpt-3 (38 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360954592 OK ( 18.14 sec) H2O_H2_pbe_mp2.inp -18.317851232512421 OK ( 18.42 sec) H2O_H2_pbe_rpa_restart.inp -18.361085678184836 OK ( 6.17 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805930822 OK ( 33.63 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711871 OK ( 5.66 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558142 OK ( 6.11 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244821 OK ( 9.68 sec) H2O_H2_pbe_grid.inp -18.324624974105063 OK ( 15.27 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387246 OK ( 4.74 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378166 OK ( 4.71 sec) H_H_given_embed.inp -0.490806789474780 OK ( 1.83 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164236 OK ( 26.47 sec) H2O_H2_pbe_FAB.inp -18.382658542703318 OK ( 23.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-embed (18 of 263) done in 182.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-p-efield (39 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106034389 OK ( 8.44 sec) H2O_grad_gpw.inp -16.990049478049407 OK ( 8.39 sec) H2_H2_no_freeHFX.inp -2.307711033963859 OK ( 4.54 sec) O2_dyn.inp -31.519148246528463 OK ( 6.10 sec) O2_dyn_mme.inp 0.50585576 OK ( 10.29 sec) CH_dyn_screen.inp -5.700371305319426 OK ( 9.36 sec) MOM_MP2_geoopt.inp -13.969020182097211 OK ( 8.35 sec) H2O_MD_mme.inp -17.056807611793548 OK ( 11.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mp2-grad (34 of 263) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mp2-stress (40 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 6.80 sec) ch2o_t2.inp 0.241502E+00 OK ( 9.24 sec) ch2o_t3.inp 0.182932E+00 OK ( 5.57 sec) ch2o_t4.inp 0.241502E+00 OK ( 3.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-tddfpt-3 (38 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ri-rpa (41 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 11.35 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 10.31 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 19.03 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 13.05 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 13.96 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 11.58 sec) no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 8.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-tddfpt-2 (37 of 263) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-kg (42 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25550163E-01 OK ( 4.09 sec) H2O_stress_numdiag_mme.inp 7.69447595E-02 OK ( 6.86 sec) H2_stress_num.inp -3.92969742E+00 OK ( 12.07 sec) H2_stress_num_mme.inp -1.10026731E+00 OK ( 9.09 sec) CH3_stress_an.inp 1.66383002E+01 OK ( 10.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mp2-stress (40 of 263) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ec (43 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375813 OK ( 4.65 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243668 OK ( 3.84 sec) RI_RPA_CH3.inp -7.415612316027776 OK ( 5.59 sec) RI_RPA_H2O_SYRK.inp -17.145691221375813 OK ( 4.28 sec) RI_RPA_minimax_H_atom.inp -0.510122901484644 OK ( 2.34 sec) RI_RPA_H2O_minimax.inp -17.145691263471015 OK ( 4.73 sec) RI_RPA_H2O_PBE0.inp -17.122863632433322 OK ( 6.46 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055348 OK ( 8.47 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463743682 OK ( 3.03 sec) RI_RPA_H2O_svd.inp -17.145632690184616 OK ( 4.89 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845327 OK ( 4.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ri-rpa (41 of 263) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-4 (44 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 36.82 sec) Ar_2.inp -1055.79170847233104 OK ( 2.58 sec) Ar_3.inp -1055.30526447111242 OK ( 2.52 sec) Al_1_4.inp -8.27931596226231 OK ( 15.93 sec) H_sym.inp - OK ( 1.75 sec) cc1.inp -45.64761389790401 OK ( 14.52 sec) cc2.inp -46.03625569798449 OK ( 15.41 sec) C_bs.inp -11.26359819446578 OK ( 3.67 sec) C_band1.inp -45.08915810850812 OK ( 6.64 sec) C_band2.inp -45.08915810850812 OK ( 6.09 sec) C_band3.inp -45.08903830921287 OK ( 7.60 sec) ccn1.inp 12.8455 OK ( 4.88 sec) ccn2.inp 12.8456 OK ( 8.79 sec) ccn3.inp 3.7586 OK ( 2.92 sec) ccn4.inp 3.7586 OK ( 4.88 sec) cc2_lri.inp -55.63725191395975 OK ( 9.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-kp-2 (35 of 263) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-8 (45 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-kg H2_MD.inp -3.154884562781367 OK ( 8.93 sec) H2_MD-2.inp -3.154887178760813 OK ( 6.85 sec) H2_MD-3.inp -2.128219668106000 OK ( 4.76 sec) H2-libxc.inp -3.045353063882920 OK ( 0.45 sec) H2-libxc-ot.inp -3.045353063674084 OK ( 1.84 sec) H2-libxc-diag.inp -3.045353063886825 OK ( 1.00 sec) geo-phase-1.inp -2.229629660965491 OK ( 10.76 sec) geo-phase-2.inp - OK ( 0.10 sec) H2_KG-1.inp -3.085715087444323 OK ( 0.64 sec) H2_KG-2.inp -3.226998649887474 OK ( 2.38 sec) H2_H2O-xcLC.inp -18.143825548681040 OK ( 0.93 sec) H2_H2O-xcLLP.inp -18.143534965542106 OK ( 0.96 sec) H2_H2O-xcPW86.inp -18.143043341041885 OK ( 0.99 sec) H2_H2O-xcPW91.inp -18.142668217740251 OK ( 0.99 sec) H2_H2O-xcT92.inp -18.143724635395145 OK ( 0.90 sec) H2_H2O_ks.inp -18.130229623675433 OK ( 2.03 sec) H2_H2O_lsks.inp -18.130225855669227 OK ( 1.51 sec) H2-none.inp -3.359680079589948 OK ( 1.49 sec) H2_H2O-vdW.inp -18.149003391709414 OK ( 1.08 sec) H2_H2O-lri.inp 0.00011458 OK ( 4.07 sec) H2_H2O-kglri.inp -18.315743032599592 OK ( 4.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-kg (42 of 263) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-2-3 (46 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860772 OK ( 1.70 sec) H2O-field-gopt-lsd.inp -16.84348812829861 OK ( 3.02 sec) H2O-field.inp -15.90320150373305 OK ( 0.44 sec) H2O-field-lsd.inp -15.92914916395201 OK ( 0.80 sec) HF-field.inp -24.70767796237125 OK ( 3.90 sec) HF-field-gopt.inp -24.70292863028872 OK ( 10.40 sec) HF-field-debug.inp - OK ( 20.30 sec) HF-dfilter-debug.inp - OK ( 12.27 sec) HF-dfield-gopt.inp -24.70417205608726 OK ( 8.73 sec) HF-dfield.inp -24.70404339826431 OK ( 4.54 sec) HF-dfield-debug.inp - OK ( 19.78 sec) HF-loc-field.inp -24.70412191165756 OK ( 4.05 sec) HF-loc-field-gopt.inp -24.72100063320924 OK ( 11.76 sec) HF-loc-field-debug.inp - OK ( 8.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-p-efield (39 of 263) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sccs-3 (47 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328096 OK ( 1.03 sec) H2O_pao_exp.inp -17.202700832967238 OK ( 8.34 sec) H2O_pao_fock.inp -17.202700809207649 OK ( 18.05 sec) H2O_pao_rotinv.inp -17.202692126974277 OK ( 48.55 sec) H2O_pao_eq_prim.inp -17.202700829853729 OK ( 0.56 sec) H2O_pao_gth.inp -17.202684748184794 OK ( 20.58 sec) H2O_pao_exp_cluster.inp -17.202700830166105 OK ( 0.86 sec) H2O_pao_exp_cluster_sp.inp -17.202699556561910 OK ( 0.60 sec) H2O_pao_exp_sp.inp -17.202701045064565 OK ( 0.60 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 21.39 sec) H2O_pao_exp_hybrid.inp -17.202700830086073 OK ( 4.23 sec) H2O_pao_fock_hybrid.inp -17.202700806800522 OK ( 6.62 sec) H2O_pao_rotinv_hybrid.inp -17.202694072142734 OK ( 18.28 sec) H2O_pao_gth_hybrid.inp -17.202681595946526 OK ( 2.24 sec) H2O_ref2.inp -17.202822380855654 OK ( 1.10 sec) H2O_pao_rotinv_restart.inp -17.202811347252585 OK ( 0.95 sec) H2O_pao_check_grad.inp - OK ( 10.74 sec) H2O_pao_mixing.inp -17.204697953018261 OK ( 9.69 sec) H2O_pao_minimal.inp -17.140031230470619 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-pao-2 (36 of 263) done in 186.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-5 (48 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380049029 OK ( 6.79 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110614 OK ( 8.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sccs-3 (47 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hfx (49 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153565 OK ( 1.09 sec) H2_H2O_ec.inp -18.464108628179286 OK ( 2.29 sec) H2_H2O_ecprim.inp -18.407102543305840 OK ( 2.04 sec) 2H2O_ecmao.inp -34.083890171069818 OK ( 7.71 sec) 2H2O_ecmao2.inp -34.502458683348259 OK ( 67.28 sec) H2O_ec.inp -17.262953794247277 OK ( 1.29 sec) HF_ec_dipole.inp -24.891706036835377 OK ( 3.59 sec) HF_ec_field.inp -24.890870603139486 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ec (43 of 263) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hfx-2 (50 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379992 OK ( 1.08 sec) H2O-sl.inp -16.68704759379986 OK ( 1.79 sec) H2O-lsd-c.inp -16.68704759379992 OK ( 1.20 sec) H2O-lsd-sl.inp -16.68704759379986 OK ( 1.48 sec) H2O-lsd-c_ic.inp -16.68704759379992 OK ( 1.25 sec) H2O-lsd-sl_ic.inp -16.68704759379986 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hfx-2 (50 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-7-1 (51 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 38.95 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 40.62 sec) w512_pint_nose.inp 9.5780711530208862 OK ( 2.21 sec) w512_pint_gle.inp -3.5646497002022373 OK ( 2.63 sec) w512_pint_pile.inp 3.1079980573535781 OK ( 3.14 sec) w512_pint_piglet.inp 218.99114652708681 OK ( 27.26 sec) w512_pint_qtb_fp0.inp 3.1097152626528195 OK ( 4.41 sec) w512_pint_qtb_fp1.inp 3.1102704018032155 OK ( 4.99 sec) w512_pint_qtb_fp1-1.restart 8.5170440538050158 OK ( 5.82 sec) centroid_velocity_init.inp 0.32999751991202320 OK ( 0.42 sec) he32_density.inp -2.1415575929544192E-005 OK ( 3.39 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 25.22 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 10.58 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 25.13 sec) water-in-helium-striding.inp 9.2149634888322951E-002 OK ( 24.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Pimd/regtest-2 (33 of 263) done in 244.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mom-2 (52 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.39 sec) si8_broy_stm.inp -30.92831595126387 OK ( 2.42 sec) si8_broy_wc.inp 1902.3460802200 OK ( 1.96 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 3.56 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 3.31 sec) si8_broy_dav_t300.inp -30.97124289410100 OK ( 2.41 sec) si8_broy_dav_t300_r.inp -31.06536104796943 OK ( 3.46 sec) si8_broy_dav_t5000_r.inp -31.15851464092486 OK ( 2.45 sec) si8_broy_dav_t300_lsd.inp -30.97300207097181 OK ( 4.26 sec) si8_broy_std_md.inp -31.06548770703454 OK ( 5.20 sec) si8_broy_dav_md.inp -31.07283550686737 OK ( 5.62 sec) si8_broy_davsparse_md.inp -31.06607603274065 OK ( 5.43 sec) si8_broy_ch.inp -30.95911274385515 OK ( 4.42 sec) mao_1.inp -34.30168601758662 OK ( 7.02 sec) mao_2.inp -34.30168601758662 OK ( 6.67 sec) mao_3.inp -34.30168601758662 OK ( 7.52 sec) mao_4.inp -16.76483187199737 OK ( 8.22 sec) mao_5.inp -17.15424637321075 OK ( 2.22 sec) local_energy.inp -34.30165995965567 OK ( 2.91 sec) local_stress.inp -31.06560242697214 OK ( 6.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-8 (45 of 263) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gw (53 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886800 OK ( 0.85 sec) H2O-6.inp -17.14603641519600 OK ( 0.40 sec) H2-geo-1.inp -0.58531808517163 OK ( 0.59 sec) H2-geo-2.inp -1.12365243716355 OK ( 1.92 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.69 sec) H2-geo-4.inp -1.09108573600825 OK ( 4.64 sec) H2-geo-5.inp -1.15154865139685 OK ( 10.17 sec) Cu.inp -64.51883502594856 OK ( 0.77 sec) H2O-debug-1.inp -8.12084591824420 OK ( 1.88 sec) H2O-debug-2.inp -16.00183627257292 OK ( 1.04 sec) H2O-debug-3.inp -15.74262975093194 OK ( 0.66 sec) H2O-debug-4.inp -15.74262975093194 OK ( 0.78 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 3.87 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 7.00 sec) H2O-debug-7.inp -34.01122049555129 OK ( 6.28 sec) C2H4-meta.inp -14.34735860769571 OK ( 0.88 sec) test-pdb.inp -115.77996962544584 OK ( 1.98 sec) H2O+SC.inp - OK ( 1.34 sec) spin_restraint.inp -4.63868802467672 OK ( 2.15 sec) H2O-meta_g.inp -17.16168353866057 OK ( 3.02 sec) H2O-meta_hydro.inp -77.65379785769241 OK ( 2.84 sec) H2O-7.inp -17.14737299451046 OK ( 1.18 sec) H2O_wavelet_free.inp -16.59417144640913 OK ( 0.81 sec) H2O_wavelet_free2.inp -16.58217277110849 OK ( 0.82 sec) H2O_wavelet_XZ.inp -16.58705134722980 OK ( 0.79 sec) NO2-EFG-1.inp 0.2895206349768564E+00 OK ( 0.59 sec) H2O-8.inp -16.99998002341539 OK ( 0.75 sec) H2O-9.inp -17.16151288983653 OK ( 3.61 sec) H.inp -0.40345508311901 OK ( 0.64 sec) basis_none_1.inp -17.10569678759905 OK ( 9.38 sec) basis_none_2.inp -17.11076726695875 OK ( 7.89 sec) cell-1.inp -21.0495583581 OK ( 0.69 sec) cell-2.inp -21.0496558677 OK ( 0.56 sec) He3_multi_ddapc.inp -7.33496694490632 OK ( 1.23 sec) N.inp -9.66927782045849 OK ( 0.43 sec) N_notfixedMM.inp -9.66080047890001 OK ( 0.49 sec) h2o-otdiag.inp -17.09951347030727 OK ( 2.66 sec) h2o-diag.inp -16.10105776251689 OK ( 0.32 sec) h2o-diag-sub.inp -17.10796281427773 OK ( 0.64 sec) h2o-otdiag-lsd.inp -12.43939517338363 OK ( 2.76 sec) H2O-extpot.inp -17.140002715569491 OK ( 3.62 sec) H-extpot.inp 0.367583149161542 OK ( 1.23 sec) H2O-analytic_vee.inp -17.165089831920270 OK ( 4.96 sec) H2O-read_cube.inp -17.165069594406528 OK ( 2.11 sec) 2H2O_meta_welltemp.inp -34.16302155139668 OK ( 2.04 sec) ND3_meta_welltemp.inp -11.80921591725153 OK ( 1.05 sec) H2O-gapw.inp -17.13880431623734 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-4 (44 of 263) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-rel (54 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650721 OK ( 2.33 sec) si8_kerker.inp -31.15224294859121 OK ( 2.37 sec) si8_pulay.inp -31.16058546019421 OK ( 2.27 sec) si8_broy.inp -31.14863007620941 OK ( 2.37 sec) si8_pulay_md.inp -31.16148751713636 OK ( 7.91 sec) si8_pulay_skip.inp -31.16145405092695 OK ( 4.12 sec) si8_pulay_reduce.inp -31.16058546019443 OK ( 2.30 sec) si8_pulay_restore.inp -31.16058546019468 OK ( 2.23 sec) si8_pulay_inverse.inp -31.16058546019388 OK ( 2.34 sec) si8_pulay_inv_dbcsr.inp -31.16058546019057 OK ( 2.27 sec) si8_pulay_off.inp -33.01431207828361 OK ( 2.13 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986726 OK ( 2.17 sec) si8_pulay_mocubes.inp -31.16058546019460 OK ( 2.36 sec) si7c_kerker_test4.inp -32.89092890929145 OK ( 2.64 sec) si7c_kerker_test4_nopmix.inp -32.96309487122833 OK ( 2.65 sec) si7c_pulay_gapw.inp -32.83710556026531 OK ( 3.72 sec) si7c_broy_gapw.inp -32.76991775845819 OK ( 4.33 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208420 OK ( 4.91 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739009 OK ( 1.01 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873960 OK ( 4.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-5 (48 of 263) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-admm-qps (55 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.14 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.20 sec) h2o_pint_qs_nve.inp -17.137404051037056 OK ( 4.77 sec) h2o_pint_qs_nose.inp -17.129537082566625 OK ( 4.71 sec) h2o_pint_qs_nose_restart.inp -17.129536882732701 OK ( 4.41 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.10 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.09 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.11 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.11 sec) he32_only.inp -2.1415575929544192E-005 OK ( 48.16 sec) he32_only_restart.inp -1.4377236656991897E-005 OK ( 44.45 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 42.56 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 45.23 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 41.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Pimd/regtest-1 (32 of 263) done in 277.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sccs-1 (56 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 3.26 sec) hcn_ts_r.inp 0.0841824085 OK ( 3.48 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.08 sec) hcn_ts_fix_e.inp -0.0641024903 OK ( 7.06 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 7.11 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 7.27 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 6.50 sec) hcn_md.inp -16.50121471895412 OK ( 4.50 sec) hcn_meta_coord.inp -16.65113632013800 OK ( 5.09 sec) hcn_meta_chaincoord.inp -16.64019903493701 OK ( 4.93 sec) hcn_meta_chaincoord_kind.inp -16.64019903493718 OK ( 5.21 sec) H2O_meta_pop.inp -17.15519747730829 OK ( 4.53 sec) H2O_meta_langevin.inp -17.16840567475681 OK ( 5.89 sec) Au13ico_mtd.inp -433.32355790139752 OK ( 8.23 sec) Au12_rmsd_AB_mtd.inp -397.79481882168170 OK ( 5.87 sec) Au12_rmsd_A_mtd.inp -397.77606915972268 OK ( 5.94 sec) H2O-tpss_lsd.inp -34.34058398103669 OK ( 3.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-2-3 (46 of 263) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-kp-1 (57 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408545 OK ( 7.60 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606964 OK ( 8.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sccs-1 (56 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-kp-3 (58 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564008 OK ( 2.63 sec) evGW_H2O_PBE.inp -17.052437673831331 OK ( 2.65 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855173826 OK ( 6.04 sec) evGW_OH_PBE.inp -16.414920515673543 OK ( 4.25 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185045432 OK ( 2.09 sec) G0W0_H2O_PBE_periodic.inp -17.144843116456265 OK ( 9.27 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 1.65 sec) evGW_OH_PBE_svd.inp -16.452864482279708 OK ( 3.52 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671269066 OK ( 2.09 sec) scGW0_H2O_PBE.inp -17.118441200805240 OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gw (53 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-slab (59 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-kp-3 cc1.inp -45.38964266770509 OK ( 19.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-kp-3 (58 of 263) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/ATOM/regtest-pseudo (60 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.20 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.16 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.21 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 1.99 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 1.76 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 1.13 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 1.30 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 1.28 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.13 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.29 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.33 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.52 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.14 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.52 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.55 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.52 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.29 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.21 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 1.38 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 1.30 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 1.29 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 1.49 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 1.92 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.30 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.21 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.24 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.20 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.26 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.35 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 1.64 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 1.45 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 1.47 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 1.41 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 1.35 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 1.50 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 2.81 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 2.78 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 3.01 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 2.93 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 2.20 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 4.80 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 2.10 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 2.08 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.68 sec) UO2-4x4x4-core-shell-debug.inp 0.0000021432 OK ( 1.12 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 0.66 sec) UO2-4x4x4-autofit.inp -948.240950199929102 OK ( 0.80 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.15 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.22 sec) UO2-2x2x2-coord-0.inp -77.461096471996328 OK ( 0.14 sec) UO2-2x2x2-coord-1.inp -77.461096471996328 OK ( 0.15 sec) UO2-2x2x2-coord-2.inp -77.461096471996356 OK ( 0.16 sec) UO2-2x2x2-coord-3.inp -77.461096471996271 OK ( 0.15 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422846 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-7-1 (51 of 263) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/DFTB/regtest-scc (61 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499793 OK ( 10.66 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505698 OK ( 11.38 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146385 OK ( 14.72 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349952 OK ( 18.61 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153635 OK ( 15.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mom-2 (52 of 263) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/DFTB/regtest-scc-2 (62 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089181 OK ( 1.46 sec) H2O-hfx-2.inp -75.88215405089178 OK ( 1.53 sec) H2O-hfx-3.inp -75.90339016479460 OK ( 1.47 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.05 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 4.97 sec) H2O_pw.inp -3.7204188635 OK ( 2.43 sec) H2O_pw_a.inp -3.7270114713 OK ( 2.62 sec) H2O_pw_b.inp -1.9046706475 OK ( 2.33 sec) 4H2O-disk.inp -301.75610704461661 OK ( 3.15 sec) 4H2O-mix-disk-ram.inp -301.75610704461604 OK ( 3.59 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704461650 OK ( 6.51 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 13.15 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 7.92 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 9.14 sec) H2O-hfx-atprop.inp -16.95511512921416 OK ( 1.93 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 9.69 sec) H2O-hfx-ls-rtp.inp -16.83980778496807 OK ( 5.49 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496807 OK ( 5.20 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 8.49 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 10.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hfx (49 of 263) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-3 (63 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-rel h2o-1.inp -75.93975427735793 OK ( 3.70 sec) h2o-2.inp -75.93978939364170 OK ( 3.89 sec) h2o-3.inp -75.94409355461272 OK ( 12.47 sec) h2o-4.inp -75.95928403895937 OK ( 12.89 sec) h2o-5.inp -75.51398967274834 OK ( 10.92 sec) Hg_rel.inp -19596.66535597883922 OK ( 23.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-rel (54 of 263) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ot (64 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083886870 OK ( 6.42 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798082637240 OK ( 19.25 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 2.00 sec) H2O-ADMMS.inp -16.85334183947311 OK ( 2.95 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905323 OK ( 21.20 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257247 OK ( 28.48 sec) O2-triplett-ADMMS.inp -31.21968910731117 OK ( 4.86 sec) H2O-ADMMS-OPTX.inp -16.85655784132826 OK ( 2.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-admm-qps (55 of 263) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-1 (65 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-kp-1 c_1.inp -45.10384660417731 OK ( 5.82 sec) c_2.inp -45.68042106170541 OK ( 12.33 sec) c_3.inp -45.66762356227679 OK ( 6.91 sec) c_4.inp -45.66762356227679 OK ( 7.37 sec) c_5.inp -46.02680478900007 OK ( 4.16 sec) c_6.inp -45.65758013574268 OK ( 4.01 sec) c_gapw.inp -302.06260708585739 OK ( 6.99 sec) c_gapwxc.inp -45.66746891467083 OK ( 6.86 sec) cn_1.inp -49.27303752713135 OK ( 9.27 sec) c_dos.inp -45.65699752126631 OK ( 29.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-kp-1 (57 of 263) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ps-implicit-2-1 (66 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.77 sec) base2.inp -4.08611630192435 OK ( 5.08 sec) base3.inp -4.08519715577319 OK ( 9.29 sec) str1.inp -4.08612900850098 OK ( 4.90 sec) str2.inp -32.67544573650539 OK ( 25.49 sec) str3.inp -4.08521550626912 OK ( 24.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/DFTB/regtest-scc-2 (62 of 263) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-rtp-3 (67 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 19.96 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 18.51 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 20.86 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 20.02 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 18.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-slab (59 of 263) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dft-vdw-corr-3 (68 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-3 H+.inp 0.01842623370785 OK ( 0.41 sec) H+.TI.inp 0.01842623370778 OK ( 0.42 sec) He2H-.inp -0.64219584509855 OK ( 0.35 sec) H+-bloechl.inp 0.01842328533395 OK ( 0.28 sec) He2H-bloechl-md.inp -0.53855807719631 OK ( 0.58 sec) He2H-bloechl.inp -0.33998448719876 OK ( 0.33 sec) H2O-bloechl.inp -17.15579833528830 OK ( 1.53 sec) H2O-bloechl-Spl.inp -17.15578542650906 OK ( 1.76 sec) H2O-bloechl-restraint.inp -17.14839328266449 OK ( 1.97 sec) CN.inp 0.751382 OK ( 0.37 sec) rsgrid-dist-1.inp -1.71460241037699 OK ( 1.49 sec) 2H2O_bsse.inp -0.000221 OK ( 1.29 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.91 sec) 3H2O_bsse.inp -1.271011 OK ( 3.02 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.64 sec) OH-H2O-bsse.inp -0.112213 OK ( 4.67 sec) H2O-langevin-1.inp -17.14549194468291 OK ( 0.71 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 0.50 sec) H2O-ref-1.inp -17.14023455320298 OK ( 0.87 sec) H2O-ref-2.inp -17.14023455845740 OK ( 0.56 sec) H2O-ata.inp -17.14619632571330 OK ( 0.61 sec) CN-lowdin.inp 1.000000 OK ( 0.40 sec) H-ROKS.inp -0.47437344093798 OK ( 0.50 sec) N-ROKS.inp -9.72861898224368 OK ( 0.56 sec) O2-ROKS.inp -31.86289250218323 OK ( 1.87 sec) H+solv1.inp -0.10460403923657 OK ( 1.35 sec) H2O-solv.inp -14.76967241543439 OK ( 1.43 sec) H2O-solv2.inp -14.76967241543439 OK ( 1.40 sec) H2O-xc_none.inp -13.34544293762803 OK ( 1.09 sec) dynamics.inp -15.53408184291780 OK ( 0.35 sec) CH3OH.inp - OK ( 0.42 sec) rsgrid-dist-2.inp -17.15330028606829 OK ( 1.76 sec) rsgrid-dist-3.inp -16.47649111001164 OK ( 2.21 sec) dynamics-2.inp -17.19699427513621 OK ( 1.44 sec) ghost_overlap.inp -17.10554013359485 OK ( 1.15 sec) ghost_overlap_vdw.inp -17.10561530430214 OK ( 1.21 sec) NO2-mulliken.inp 1.000000 OK ( 1.66 sec) NO2-lowdin.inp 1.000000 OK ( 1.50 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053504 OK ( 0.57 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242798 OK ( 3.59 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577856 OK ( 14.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-3 (63 of 263) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-opt (69 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.30 sec) ch2o-2.inp -5.75087368892706 OK ( 0.12 sec) ch2o-3.inp -5.75463060809440 OK ( 0.37 sec) H+.inp 0.23499952945092 OK ( 0.44 sec) ch2o-4.inp -5.75087369849490 OK ( 0.36 sec) ch2o-5.inp -5.75463063389097 OK ( 1.16 sec) ch2o.inp -5.75087391751537 OK ( 0.12 sec) ch2o-r.inp -5.75087391754637 OK ( 0.06 sec) ch2o-p.inp -5.75087391754636 OK ( 0.09 sec) co.inp -5.04980895105760 OK ( 0.06 sec) h2o-1.inp -130.55701160134808 OK ( 1.91 sec) h2o-2.inp -130.54671457543003 OK ( 1.30 sec) h2o-3.inp -130.53135445145833 OK ( 1.61 sec) h2o-4.inp -130.55701202522698 OK ( 1.93 sec) h2o.inp -130.41378131485649 OK ( 0.80 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.79 sec) ch2o-ot1.inp -5.75817760657270 OK ( 0.21 sec) ch2o-ot2.inp -5.60300975790437 OK ( 0.17 sec) ch2o-ot3.inp -5.74238713882780 OK ( 0.20 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.20 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.14 sec) h2o-5.inp -130.55701160134808 OK ( 2.16 sec) test-lsd.inp -5.75878702495210 OK ( 1.00 sec) fa_atprop.inp -5.75463073188988 OK ( 0.36 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.10 sec) h2o_atprop.inp -130.55609411129299 OK ( 5.98 sec) h2o_md.inp -130.43511524968500 OK ( 3.68 sec) h2o_emd.inp -4.06522754234820 OK ( 2.54 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.07 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.35 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.81 sec) h2o_hb_corr_2.inp -12.22963138587383 OK ( 1.78 sec) h2o_disp1.inp -130.41378131485649 OK ( 1.17 sec) h2o_disp2.inp -130.75835613183924 OK ( 0.99 sec) h2o_disp3.inp -130.76542984866686 OK ( 4.32 sec) h2o-6.inp -131.25337252595796 OK ( 3.71 sec) h2o-7.inp -131.26536755467671 OK ( 5.01 sec) h2o-atprop1.inp -130.77763634728424 OK ( 6.16 sec) h2o-atprop2.inp -131.68099550861831 OK ( 6.00 sec) h2o-atprop3.inp -131.33465894123020 OK ( 3.78 sec) c_kp1.inp -13.76936383448731 OK ( 6.59 sec) c_kp2.inp -13.76786043591554 OK ( 5.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/DFTB/regtest-scc (61 of 263) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hfx-block (70 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ot C2H4-init.inp -12.67942273926136 OK ( 0.34 sec) C2H4.inp -13.40449179131761 OK ( 1.51 sec) He2_ddapc_constraint.inp -5.12409717641082 OK ( 2.08 sec) He2_ddapc_constraint-2.inp -45.93929965106016 OK ( 2.07 sec) He2_ddapc_constraint-3.inp -6.83736408167931 OK ( 2.39 sec) He2_none.inp -5.14307655580281 OK ( 1.01 sec) He2_none_full_all.inp -5.14633419449020 OK ( 2.44 sec) He2_none_full_single.inp -5.14635296460589 OK ( 2.09 sec) He2_none_full_inverse.inp -5.14635321472934 OK ( 2.23 sec) He2_lumos.inp - OK ( 6.65 sec) H2O-geo-ot-evals.inp -16.79779859561376 OK ( 0.81 sec) H2O-geo-ot-mols.inp -33.56384349082825 OK ( 1.46 sec) H2O-geo-ot-pdos.inp -17.11010057083337 OK ( 2.67 sec) H2O-geo-pdos.inp -17.11090886162133 OK ( 2.40 sec) H2O-geo-pdos_comp.inp -17.11090886166299 OK ( 4.10 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083337 OK ( 4.81 sec) H2O-geo-pdos_comp_list.inp -17.11090886166297 OK ( 4.39 sec) H2O-geo-ot-lumo-all.inp -17.08951226957504 OK ( 3.71 sec) sic_ddapc_rt.inp -13.49756236388215 OK ( 0.88 sec) He2_ddapc_constraint-4.inp -5.11306984458364 OK ( 2.20 sec) H2-BECKE-MD.inp -1.22343353229862 OK ( 8.19 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115982 OK ( 4.54 sec) sic_energy.inp -16.68885651353233 OK ( 0.47 sec) C2H4-elf.inp -13.40989428421622 OK ( 1.06 sec) He_a_xyz.inp -2.79892971636457 OK ( 0.22 sec) He_a_xz.inp -2.79892418663775 OK ( 0.20 sec) He_a_yz.inp -2.79892418663775 OK ( 0.20 sec) He_a_xy.inp -2.79892418663775 OK ( 0.23 sec) He_a_x.inp -2.79892988624896 OK ( 0.25 sec) He_a_y.inp -2.79892988624896 OK ( 0.22 sec) He_a_z.inp -2.79892988624896 OK ( 0.24 sec) H2O-geo-dos-1.inp -17.11090886164502 OK ( 2.24 sec) H2O-geo-dos-2.inp -17.11090886164503 OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ot (64 of 263) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ls-rtp (71 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672729 OK ( 20.03 sec) H2plus2_implicit_md.inp -0.480570779548452 OK ( 12.54 sec) Hplus_dbl_cstr_md.inp -0.240556884153857 OK ( 7.46 sec) H2O_dbl_cstr_otcg.inp -17.21985837789022 OK ( 8.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ps-implicit-2-1 (66 of 263) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/SE/regtest-force-mixing (72 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395059 OK ( 0.49 sec) NO2_lsd.inp -41.80953286582695 OK ( 1.35 sec) Ar-2.inp -21.04944231395059 OK ( 0.53 sec) Ar-3.inp -21.04610871679241 OK ( 0.33 sec) H2O_tddfpt.inp - OK ( 2.96 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 6.32 sec) Ar-4.inp -21.02354170107190 OK ( 0.97 sec) Ar-5.inp -20.99356122928004 OK ( 0.50 sec) pyridine.inp -57.88808976772813 OK ( 1.08 sec) Ar-12.inp -20.98454527375586 OK ( 0.17 sec) Ar-6.inp -63.10192148105367 OK ( 0.33 sec) Ar-7.inp -63.10192148105186 OK ( 0.38 sec) Ar-8.inp -63.10192148105187 OK ( 0.31 sec) Ar-9.inp -63.29915444324209 OK ( 0.50 sec) Ar-10.inp -63.29916456439324 OK ( 0.46 sec) Ar-11.inp -63.29916456439324 OK ( 0.44 sec) Ar-13.inp -21.19887770475346 OK ( 1.10 sec) K2.inp -0.37652979317666 OK ( 0.82 sec) H2.inp -1.06345574964567 OK ( 0.24 sec) H2O-geoopt.inp -17.15265559026891 OK ( 1.04 sec) H2O-fixed.inp -17.15247383327701 OK ( 0.98 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.35 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.35 sec) H2-inpp.inp - OK ( 0.25 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.31 sec) core_pp_1.inp -17.06757316686474 OK ( 0.24 sec) core_pp_2.inp -16.52445511182576 OK ( 0.31 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.10 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.32 sec) Ar-fine-1.inp -21.10344502369164 OK ( 0.24 sec) H2O-none.inp -17.64549062000267 OK ( 0.20 sec) H2O-noheader.inp -17.64549062000267 OK ( 0.22 sec) h4.t1.inp -2.09271001057907 OK ( 0.27 sec) h4.t2.inp -1.16908577343929 OK ( 0.29 sec) h4.t3.inp -2.02728809228922 OK ( 0.34 sec) h4.t4.inp 2.20545334174389 OK ( 0.31 sec) h4.t5.inp -2.09271001057907 OK ( 0.28 sec) h2.t1.inp -1.13667556232085 OK ( 2.75 sec) h2.t2.inp -1.13667556232085 OK ( 2.92 sec) Li2-0-SCF-PBE.inp -3.49794779473646 OK ( 11.87 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.49 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.53 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.51 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.49 sec) Ne_debug.inp -34.33457110264325 OK ( 2.06 sec) ghost_md.inp 0.00000000000000 OK ( 1.31 sec) hf.inp -19.51410572405527 OK ( 0.24 sec) He_PBE.inp -1.14398524502663 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-1 (65 of 263) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-xc (73 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227775 OK ( 8.71 sec) C-HF-q4-semi.inp 7.4532331010 OK ( 7.68 sec) C-rsPBE-q4-semi.inp 7.3738759358 OK ( 8.20 sec) C-rsPBE-q4-num.inp 7.3738759279 OK ( 3.19 sec) C-rsPBE-q4-num-herm.inp 7.3738759817 OK ( 2.50 sec) H-B3LYP-q1.inp 2.5428627072 OK ( 10.06 sec) O-B97-q6.inp 30.4819188073 OK ( 9.84 sec) O-PBE0-q6.inp 2055.4450843683 OK ( 18.33 sec) O_KG.inp 0.9385716530E-01 OK ( 0.05 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.08 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.27 sec) C_nlcc_3.inp 21.5227069917 OK ( 5.83 sec) C_nlcc_4.inp 1463.9399633960 OK ( 31.80 sec) upf1.inp -5.352864657647 OK ( 0.52 sec) upf2.inp -5.363886120382 OK ( 0.45 sec) ecp1.inp -5.362932801635 OK ( 0.05 sec) ecp2.inp -5.362932801635 OK ( 0.07 sec) ecp3.inp -14.882766372377 OK ( 0.09 sec) C_basis1.inp -37.747721651890 OK ( 0.18 sec) C_basis2.inp -37.728835366125 OK ( 0.08 sec) C_basis3.inp -13.923782735900 OK ( 0.25 sec) C_grb.inp -5.360945665362 OK ( 0.49 sec) Li_NLCC.inp 0.5527955347 OK ( 1.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/ATOM/regtest-pseudo (60 of 263) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hfx-wfn-fitting (74 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903297 OK ( 3.28 sec) argon06.inp -85.18920856558408 OK ( 1.85 sec) argon07.inp -85.02497817793927 OK ( 4.59 sec) argon08.inp -85.02306261372483 OK ( 4.68 sec) argon09.inp -85.02787775598863 OK ( 2.08 sec) argon10.inp -85.02786470427048 OK ( 2.44 sec) argon11.inp -84.67837136855255 OK ( 4.57 sec) argon12.inp -84.67843111945322 OK ( 5.78 sec) argon13.inp -84.81673425599573 OK ( 3.03 sec) argon14.inp -84.69943317947225 OK ( 1.95 sec) argon-beef.inp -42.46387625350557 OK ( 6.43 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.28 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.33 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 3.64 sec) dftd3bj_t4.inp -84.2983390350 OK ( 2.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dft-vdw-corr-3 (68 of 263) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-tddfpt (75 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718459 OK ( 3.73 sec) wfn_mix_1.inp -16.04727679179371 OK ( 2.06 sec) wfn_mix_2.inp -17.19408422718459 OK ( 7.15 sec) wfn_mix_loc-0.inp -17.18852591875706 OK ( 6.23 sec) wfn_mix_loc-1.inp -16.86459883779118 OK ( 2.14 sec) wfn_mix_loc_mark-0.inp -17.18852591875706 OK ( 6.32 sec) wfn_mix_loc_mark-1.inp -16.75084004876645 OK ( 1.33 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 4.59 sec) H2O-delta-01.inp -16.81088193411486 OK ( 8.34 sec) H2O-delta-02.inp -17.17819891050900 OK ( 3.98 sec) H2O-delta-03.inp -16.81088185881686 OK ( 8.55 sec) H2O-delta-04.inp -17.17819854564586 OK ( 3.94 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 4.80 sec) H2O_added_mos_emd.inp -17.16616425765392 OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-rtp-3 (67 of 263) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-tddfpt-stda (76 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418935 OK ( 7.96 sec) H2-block-02.inp -5.92585104418934 OK ( 7.22 sec) H2-block-03.inp -5.92585104418935 OK ( 8.06 sec) H2-block-04.inp -5.92585104418935 OK ( 7.89 sec) H2-block-05.inp -6.05772455352279 OK ( 2.15 sec) H2-block-06.inp -5.79943194410608 OK ( 13.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hfx-block (70 of 263) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-libxc (77 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543738 OK ( 0.39 sec) geo_opt_cg_2pnt.inp -35.282422123859689 OK ( 0.33 sec) geo_opt_cg_fit.inp -35.282422125840164 OK ( 0.65 sec) geo_opt_cg_gold.inp -35.282422125930715 OK ( 0.69 sec) geo_opt_lbfgs.inp -35.282422125160927 OK ( 0.25 sec) cell_opt_direct_bfgs.inp -35.644084205321661 OK ( 0.80 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340775 OK ( 0.78 sec) cell_opt_direct_cg_gold.inp -35.644084195146796 OK ( 1.88 sec) cell_opt_direct_lbfgs.inp -35.644084204260984 OK ( 0.33 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653642 OK ( 2.15 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151890496 OK ( 1.23 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938931 OK ( 2.76 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204732003 OK ( 2.15 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084204781770 OK ( 1.05 sec) cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 0.53 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241972 OK ( 0.33 sec) cs_geo_opt_cg_fit.inp -34.165775838192268 OK ( 0.90 sec) cs_geo_opt_cg_gold.inp -34.165775835825634 OK ( 0.79 sec) cs_geo_opt_lbfgs.inp -34.165775670048319 OK ( 0.17 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233512 OK ( 0.65 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 0.51 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578733 OK ( 1.48 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212164 OK ( 0.25 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767840 OK ( 1.40 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395722820860 OK ( 0.66 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859432741 OK ( 1.46 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395863733812 OK ( 1.02 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395829963421 OK ( 0.89 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266838 OK ( 0.50 sec) cell_sym_cubic.inp -129.122479135898942 OK ( 1.53 sec) cell_sym_hexagonal.inp -129.052065329005615 OK ( 1.65 sec) cell_sym_monoclinic.inp -129.286370317694661 OK ( 1.66 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702924251 OK ( 1.98 sec) cell_sym_none.inp -129.286370207233233 OK ( 1.82 sec) cell_sym_orthorhombic.inp -129.286369453746374 OK ( 1.48 sec) cell_sym_rhombohedral.inp -129.034371050829094 OK ( 1.40 sec) cell_sym_tetragonal_ab.inp -129.236924321958014 OK ( 1.77 sec) cell_sym_tetragonal_ac.inp -129.221951276760478 OK ( 1.59 sec) cell_sym_tetragonal_bc.inp -129.123186086820056 OK ( 1.42 sec) cell_sym_tetragonal.inp -129.236924359213504 OK ( 1.60 sec) cell_sym_triclinic.inp -129.286370320942552 OK ( 1.91 sec) cell_opt_constraint_none.inp -1210.562919202077637 OK ( 1.35 sec) cell_opt_constraint_xy.inp -1210.460826328295525 OK ( 1.01 sec) cell_opt_constraint_z.inp -1210.524637046940597 OK ( 1.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-opt (69 of 263) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ps-implicit-2-2 (78 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.03 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.03 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.02 sec) 1Ne_PBE0.inp -128.836041444427 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195058 OK ( 7.20 sec) 3H2_PBE.inp -0.79527067237622 OK ( 11.46 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 7.28 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 11.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-xc (73 of 263) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-1 (79 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.71 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.65 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 3.14 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 3.14 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 0.81 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 0.84 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 3.46 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 0.80 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 0.95 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 2.27 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 3.28 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 1.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-tddfpt (75 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-6-2 (80 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055955 OK ( 3.02 sec) H2O-ls-emd-ewindow.inp 0.05293807927568 OK ( 2.57 sec) H2O-ls-emd-ngs.inp -17.02550719537817 OK ( 1.16 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 1.31 sec) H2O-ls-rtp.inp -17.08907732641317 OK ( 1.86 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641317 OK ( 0.60 sec) H2O-ls-emd-scf-restart.inp -17.08906866055955 OK ( 0.87 sec) H2O-ls-emd-mcweeny.inp -17.08906866055955 OK ( 2.87 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336585 OK ( 1.01 sec) emd-KG.inp -18.11820168769538 OK ( 1.70 sec) H2plus-ls-rtp.inp -0.52809706445738 OK ( 1.69 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.54 sec) H2O-ls-emd-mixing.inp -17.08894042536705 OK ( 5.27 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816929 OK ( 31.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ls-rtp (71 of 263) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-12 (81 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071330 OK ( 6.45 sec) CH3-PBE0.inp -7.36936246287979 OK ( 5.14 sec) CH3-PBE0_TC.inp -7.35880126707154 OK ( 11.37 sec) CH4-HSE06.inp -8.07752172778762 OK ( 4.65 sec) CH4-HSE06_2.inp -8.07752172778762 OK ( 4.38 sec) CH4-HSE06_TC_2.inp -8.07752172778762 OK ( 7.41 sec) CH4-rsLDA.inp -8.07876568953505 OK ( 5.43 sec) CH4-PBE0.inp -8.07859057522731 OK ( 4.00 sec) CH4-PBE0_TC.inp -8.06493647354280 OK ( 7.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hfx-wfn-fitting (74 of 263) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-lvlshift (82 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 66.42 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 12.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/SE/regtest-force-mixing (72 of 263) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-plus_u (83 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 3.29 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 7.65 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 2.26 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.23 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.28 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 1.80 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 3.50 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 1.55 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 2.46 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 2.63 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.70 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 2.36 sec) water_xTB.inp 0.185374E+00 OK ( 5.83 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 6.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-tddfpt-stda (76 of 263) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ps-implicit-1-3 (84 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886989 OK ( 16.35 sec) H2O_mixed_periodic_planar.inp -17.23057683721645 OK ( 17.17 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192259 OK ( 9.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ps-implicit-2-2 (78 of 263) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-admm-4 (85 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223791 OK ( 4.67 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 5.24 sec) c2h2-gpw-off.inp -12.47387109223791 OK ( 4.82 sec) c2h2-gpw-off.inp 0.261219 OK ( 4.72 sec) c2h2-gpw-reduce.inp -12.47387109223791 OK ( 5.10 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 4.65 sec) c2h2-gpw-restore.inp -12.47387109223791 OK ( 5.04 sec) c2h2-gpw-restore.inp 0.261219 OK ( 4.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-lvlshift (82 of 263) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/ATOM/regtest-1 (86 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205331080 OK ( 0.27 sec) H2O-qmmm-gauss-1.inp -16.70851092184206 OK ( 4.55 sec) H2O-qmmm-gauss-2.inp -16.86188849951938 OK ( 0.61 sec) H2O-qmmm-gauss-3.inp -16.83342020737235 OK ( 0.69 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.36 sec) H2O-qmmm-gauss-5.inp -16.86188849951844 OK ( 0.66 sec) H2O-qmmm-gauss-6.inp -16.78375982393495 OK ( 0.62 sec) H2O-qmmm-gauss-7.inp -16.89896479548646 OK ( 0.63 sec) H2O-qmmm-gauss-8.inp -16.87501328403100 OK ( 0.53 sec) H2O-qmmm-gauss-9.inp -16.69361998788365 OK ( 0.51 sec) H2O-qmmm-gauss-10.inp -16.76034008277608 OK ( 0.43 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.79 sec) H2O-qmmm-gauss-12.inp -16.85836829399361 OK ( 0.59 sec) H2O-qmmm-gauss-13.inp -16.67363982385173 OK ( 1.13 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 0.91 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 2.70 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.67 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.24 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.20 sec) H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 1.97 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 1.86 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136608 OK ( 10.77 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620358947 OK ( 15.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-1 (79 of 263) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gw-ic-model (87 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 2.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gw-ic-model (87 of 263) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-almo-md (88 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 0.53 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 0.56 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.12 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.11 sec) water_massive.inp -0.643671130284E+01 OK ( 0.58 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 0.55 sec) acn-3.inp - OK ( 0.83 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.15 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.13 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.17 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.13 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.77 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.40 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.36 sec) test_pair.inp -0.138093943980071 OK ( 0.08 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.03 sec) mfi.inp 0.433855168086E+00 OK ( 0.91 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 0.61 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 0.66 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 0.58 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.16 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.18 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.39 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.41 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 0.59 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 0.57 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.75 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 0.74 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 0.76 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.78 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 0.73 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 0.60 sec) interface.inp -0.582242994901E+00 OK ( 0.11 sec) interface-2.inp - OK ( 0.10 sec) mfi_geo.inp 0.1229559807 OK ( 0.70 sec) mfi_geo2.inp 0.0119785072 OK ( 0.99 sec) mfi_geo3.inp 0.0000039863 OK ( 1.50 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.69 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.66 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.57 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.69 sec) argon_opt_cell.inp -0.1961397779 OK ( 12.37 sec) argon_opt_cell_ks.inp -0.1951755581 OK ( 9.71 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.88 sec) Si_tersoff.inp -4.9278652447 OK ( 1.89 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.39 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.36 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.11 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.11 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-12 (81 of 263) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-pao-1 (89 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249668 OK ( 15.38 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 15.03 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272433 OK ( 14.79 sec) si8_noort_broy_wc_direct_ene.inp 555.1771780033 OK ( 15.58 sec) si8_lsd_broy_stm.inp -30.92831595126384 OK ( 3.86 sec) si8_lsd_broy_wc_ene.inp 1440.4655686341 OK ( 2.97 sec) si8_lsd_broy_wc.inp 2032.3788470831 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-6-2 (80 of 263) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ri-mp2 (90 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142586 OK ( 1.33 sec) H2O-rks-otcg.inp 0.00810424620691 OK ( 1.80 sec) H2O-uks-diag.inp 0.00708260976911 OK ( 1.48 sec) H2O-uks-otcg.inp 0.00708256745441 OK ( 2.83 sec) H2O-rks-diag-mulliken.inp 0.04016461164817 OK ( 1.37 sec) H2O-rks-otcg-mulliken.inp 0.04016161480399 OK ( 2.13 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 1.46 sec) H2O-uks-otcg-mulliken.inp 0.04340807277031 OK ( 2.44 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 0.65 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.24 sec) H2O-uks-diag-lowdin.inp 0.03279091877858 OK ( 0.98 sec) H2O-uks-otcg-lowdin.inp 0.03279099850876 OK ( 1.32 sec) H2O-rks-u_ramping.inp 0.04016157906147 OK ( 4.52 sec) H2O-uks-u_ramping.inp 0.04016672559375 OK ( 7.31 sec) H2O-rks-u_ramping_reset.inp 0.04016030370022 OK ( 6.08 sec) H2O-uks-u_ramping_reset.inp 0.04016518518335 OK ( 9.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-plus_u (83 of 263) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-almo-2 (91 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012367 OK ( 9.98 sec) Ar_mixed_planar.inp -21.07446762463942 OK ( 8.32 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739741 OK ( 1.48 sec) Ar_spatial_dep_dielec.inp -33.08869360711057 OK ( 5.79 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132743 OK ( 19.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ps-implicit-1-3 (84 of 263) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nonortho (92 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525975 OK ( 3.15 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825747 OK ( 2.64 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541992 OK ( 2.97 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825747 OK ( 2.76 sec) MD-1.inp -8.09070010110905 OK ( 9.77 sec) MD-2_OT.inp -8.08815690678230 OK ( 9.81 sec) MD-2_no_OT.inp -8.08817594713420 OK ( 10.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-admm-4 (85 of 263) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gapw-4 (93 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581143 OK ( 2.77 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470402 OK ( 3.55 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455456 OK ( 3.51 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474714 OK ( 7.36 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581143 OK ( 2.31 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997488 OK ( 2.59 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455847 OK ( 6.83 sec) H2O-tpssx_libxc.inp -33.88300963208538 OK ( 1.37 sec) diamond_br89_libxc_uks.inp -11.06581614908340 OK ( 40.91 sec) diamond_br89_libxc.inp -11.06581614908339 OK ( 20.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-libxc (77 of 263) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/SE/regtest (94 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207358777 OK ( 7.49 sec) almo-md-full-x-then-scf.inp -136.986095054993825 OK ( 11.98 sec) almo-md-no-aspc.inp -136.473484272131628 OK ( 3.81 sec) xalmo-scf-md.inp -136.705599283543393 OK ( 7.59 sec) almo-md.inp -136.622582484212700 OK ( 4.50 sec) almo-md-wannier.inp -136.473478973447385 OK ( 3.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-almo-md (88 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-7-2 (95 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/ATOM/regtest-1 Ac.inp -24338.791030113985 OK ( 0.09 sec) Ag.inp -5315.691187428915 OK ( 0.39 sec) Al.inp -242.815232497790 OK ( 0.23 sec) Am.inp -30427.792798441511 OK ( 0.47 sec) Ar.inp -526.694446799817 OK ( 0.22 sec) As.inp -2260.822276847711 OK ( 0.33 sec) At.inp -21838.167125322670 OK ( 0.06 sec) Au.inp -19017.203789898005 OK ( 0.14 sec) Ba.inp -8135.267022793090 OK ( 0.10 sec) Be.inp -12.028666750855 OK ( 0.05 sec) Bi.inp -21538.492056252380 OK ( 0.50 sec) B.inp -24.642996122822 OK ( 0.25 sec) Bk.inp -29092.102935137158 OK ( 0.24 sec) Br.inp -2573.230344502085 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.10 sec) Cd.inp -4755.162250522530 OK ( 0.03 sec) Ce.inp -7580.953295739575 OK ( 0.20 sec) Cf.inp -32945.088998310348 OK ( 0.10 sec) C.inp -37.800453482379 OK ( 0.24 sec) Cl.inp -12.014421996940 OK ( 0.11 sec) Cm.inp -32145.587504854830 OK ( 0.10 sec) Co.inp -1380.064008932948 OK ( 0.19 sec) Cr.inp -1048.280115347617 OK ( 0.21 sec) Cs.inp -7783.852858867020 OK ( 0.32 sec) Cu.inp -1660.947580362260 OK ( 0.38 sec) Dy.inp -12424.359254432246 OK ( 0.28 sec) Er.inp -13365.376348109590 OK ( 0.21 sec) Es.inp -28975.418149043009 OK ( 0.03 sec) Eu.inp -11038.900942216113 OK ( 0.26 sec) Fe.inp -1269.185907354047 OK ( 0.03 sec) F.inp -24.155930244393 OK ( 0.06 sec) Fm.inp -31274.345815344706 OK ( 0.22 sec) Fr.inp -24256.533496930089 OK ( 0.23 sec) Ga.inp -141.305136524845 OK ( 0.09 sec) Gd.inp -10382.687670791554 OK ( 0.19 sec) Ge.inp -2076.605271023542 OK ( 0.50 sec) He.inp -2.855160426154 OK ( 0.05 sec) Hf.inp -14315.157855084761 OK ( 0.14 sec) Hg.inp -18489.969415112235 OK ( 0.54 sec) H.inp -0.457648648451 OK ( 0.05 sec) Ho.inp -12061.463640656371 OK ( 0.20 sec) I.inp -6277.337937891361 OK ( 0.02 sec) In.inp -5742.002592064511 OK ( 0.30 sec) Ir.inp -16809.392853649289 OK ( 0.36 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503371 OK ( 0.08 sec) La.inp -8907.178393447923 OK ( 0.09 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558623 OK ( 0.14 sec) Lu.inp -13847.754838320005 OK ( 0.07 sec) Md.inp -32034.920390459109 OK ( 0.12 sec) Mg.inp -199.838235999810 OK ( 0.03 sec) Mn.inp -1148.426745992358 OK ( 0.15 sec) Mo.inp -7.280764062212 OK ( 0.08 sec) Na.inp -162.164361900050 OK ( 0.50 sec) Nb.inp -3788.706944734590 OK ( 0.16 sec) Nd.inp -9285.360557295486 OK ( 0.47 sec) Ne.inp -128.741292431383 OK ( 0.39 sec) Ni.inp -1507.584369129009 OK ( 0.38 sec) N.inp -54.324392743876 OK ( 0.08 sec) No.inp -32781.062987846992 OK ( 0.09 sec) Np.inp -26324.227023421863 OK ( 0.07 sec) O.inp -74.916452218172 OK ( 0.08 sec) Os.inp -16293.593739778860 OK ( 0.18 sec) Pa.inp -25009.637645804305 OK ( 0.18 sec) Pb.inp -19523.620036653567 OK ( 0.37 sec) Pd.inp -4937.941493761924 OK ( 0.36 sec) P.inp -341.025422074613 OK ( 0.64 sec) Pm.inp -9651.249736044874 OK ( 0.24 sec) Po.inp -20670.502303047517 OK ( 0.21 sec) Pr.inp -8895.969300207924 OK ( 0.14 sec) Pt.inp -16995.855824396465 OK ( 0.12 sec) Pu.inp -27028.459891878891 OK ( 0.44 sec) Ra.inp -14723.104398983764 OK ( 0.08 sec) Rb.inp -2936.319637163684 OK ( 0.33 sec) Re.inp -15779.783125021482 OK ( 0.11 sec) Rh.inp -4682.991529519679 OK ( 0.07 sec) Rn.inp -21819.776384259454 OK ( 0.56 sec) Ru.inp -4438.882360361489 OK ( 0.21 sec) Sb.inp -6310.230407621406 OK ( 0.15 sec) Sc.inp -758.665287388327 OK ( 0.16 sec) Se.inp -2401.120959563850 OK ( 0.30 sec) Si.inp -289.360567005379 OK ( 0.21 sec) S.inp -398.093297681921 OK ( 0.21 sec) Sm.inp -10038.122558654823 OK ( 0.36 sec) Sn.inp -6019.814831869660 OK ( 0.19 sec) Sr.inp -3129.388218546492 OK ( 0.18 sec) Ta.inp -14795.474901677364 OK ( 0.24 sec) Tb.inp -11229.649115708387 OK ( 0.14 sec) Tc.inp -4206.714144398869 OK ( 0.10 sec) Te.inp -6614.277191170433 OK ( 0.30 sec) Th.inp -24362.665311389956 OK ( 0.35 sec) Ti.inp -849.069869775764 OK ( 0.26 sec) Tl.inp -18964.980392422643 OK ( 0.12 sec) Tm.inp -12943.673231341250 OK ( 0.38 sec) U.inp -25598.130377186135 OK ( 0.69 sec) V.inp -941.660675122607 OK ( 0.07 sec) W.inp -15283.018032218415 OK ( 0.24 sec) Xe.inp -5307.534782330837 OK ( 0.19 sec) Yb.inp -13395.794054369175 OK ( 0.13 sec) Y.inp -3333.557345854181 OK ( 0.10 sec) Zn.inp -1699.535304184786 OK ( 0.06 sec) Zr.inp -3536.662607697575 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/ATOM/regtest-1 (86 of 263) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nmr-uks-1 (96 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557671324506 OK ( 6.08 sec) RI_MP2_H2O_MME.inp -17.054236987682277 OK ( 2.35 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399837356 OK ( 4.13 sec) RI_MP2_CH3.inp -7.284101370683600 OK ( 3.75 sec) opt_basis_O_ext_init.inp -0.09704622665941 OK ( 5.88 sec) opt_basis_O_auto_gen.inp -0.09700204483955 OK ( 7.43 sec) opt_basis_O_num_func.inp -0.09706589952238 OK ( 5.90 sec) RI_MP2_CH3_auto.inp -7.283986189880864 OK ( 3.79 sec) RI_MP2_H2O_svd.inp -17.049450983956834 OK ( 3.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ri-mp2 (90 of 263) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hfx-periodic (97 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nonortho graphite.inp -0.195249325159E+02 OK ( 1.18 sec) graphite2.inp -0.197272966924E+02 OK ( 1.15 sec) graphite3.inp -0.195249325145E+02 OK ( 1.12 sec) graphite-stm.inp - OK ( 11.58 sec) graphite-lumo.inp -15.517030 OK ( 3.01 sec) graph_b111.inp 2.15956188E+01 OK ( 14.70 sec) graph_b111_gapw.inp 1.70660770E+01 OK ( 17.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nonortho (92 of 263) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hybrid-4 (98 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916423 OK ( 0.64 sec) H2_pao_exp.inp -1.160920889695197 OK ( 11.93 sec) H2_pao_fock.inp -1.160920879048414 OK ( 11.18 sec) H2_pao_rotinv.inp -1.160920882475689 OK ( 3.66 sec) H2_pao_gth.inp -1.160920853943020 OK ( 7.67 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.01 sec) H2_pao_exp_checkgrad.inp - OK ( 1.68 sec) H2_pao_fock_checkgrad.inp - OK ( 3.70 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.06 sec) H2_pao_gth_checkgrad.inp - OK ( 7.41 sec) H2_pao_fock_checkforces.inp - OK ( 2.68 sec) H2_pao_rotinv_checkforces.inp - OK ( 2.66 sec) H2O_hybrid_ML.inp -17.187378917471889 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-pao-1 (89 of 263) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gapw (99 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gapw-4 CO.inp -111.98853660284671 OK ( 0.55 sec) CO_xastpxfh.inp -92.34078808084710 OK ( 1.55 sec) CO_xastpxfh_locall.inp -92.76703520816113 OK ( 2.01 sec) CO_xastpxfh_150Ry.inp -92.84739365620332 OK ( 2.39 sec) CO_xastpxfh_pdos.inp -92.34078808084710 OK ( 2.22 sec) H2O_gpw.inp -17.10774257570818 OK ( 2.60 sec) Ne-BP.inp -128.04346037104057 OK ( 2.47 sec) H2O_gpw_full_gapw.inp -17.10774257570818 OK ( 2.68 sec) H2O_Onopaw.inp -17.10774257570818 OK ( 3.30 sec) H2O_allnopaw.inp -16.14000416635860 OK ( 15.36 sec) H2O_Hnopaw_pp.inp -14.67461500143081 OK ( 0.42 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.05 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.15 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.14 sec) H2O_Onopaw_gop.inp -17.10699808931149 OK ( 2.29 sec) Fe.inp -1169.32261586005643 OK ( 0.59 sec) H2O_constant_extpot_GAPW.inp -17.15693243216056 OK ( 2.78 sec) H2O_uniform_efield_GAPW.inp -17.15696477358615 OK ( 4.78 sec) O2_xas_beta_spin.inp -20.79715367779701 OK ( 3.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gapw-4 (93 of 263) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nmr-6 (100 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649562438 OK ( 2.59 sec) almo-no-deloc.inp -137.557304847840442 OK ( 2.15 sec) s-almo-no-deloc.inp -376.100811039361759 OK ( 5.36 sec) s-almo-no-deloc-odd-ne.inp -115.255611360343522 OK ( 5.51 sec) FH-chain.inp -98.108319996508953 OK ( 2.87 sec) ion-pair.inp -115.006279639494267 OK ( 24.77 sec) LiF.inp -127.539319485666212 OK ( 8.59 sec) zero-electron-frag.inp -98.728605260076534 OK ( 5.09 sec) matrix-iterate.inp -127.379124535159320 OK ( 9.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-almo-2 (91 of 263) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ot-1 (101 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.52 sec) mol.inp -0.713831957463E+02 OK ( 12.84 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.26 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.22 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.06 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.65 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.73 sec) water_3_full.inp -12.8190719912 OK ( 0.94 sec) water_3_full_num.inp -12.8190719693 OK ( 0.95 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 4.64 sec) water_3_walls.inp -0.127764135533E+02 OK ( 4.43 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.96 sec) zwitt.inp -0.336338875788E+02 OK ( 3.75 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 4.87 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 4.92 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 4.98 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 6.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/SE/regtest (94 of 263) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-cdft (102 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420388 OK ( 0.16 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482422974 OK ( 0.18 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.45 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.29 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672373 OK ( 0.41 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741824 OK ( 0.36 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333243 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839851 OK ( 0.35 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699536 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184935005 OK ( 0.47 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.36 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.32 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843856 OK ( 0.44 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.35 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055707 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735594 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515105977 OK ( 0.53 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522574 OK ( 0.51 sec) UO2-switch2binary_restart-1.inp -77.426302152735076 OK ( 0.47 sec) UO2-switch2binary_restart-2.inp -77.379440574247937 OK ( 0.39 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358921 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 0.67 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 0.94 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616927 OK ( 1.01 sec) UO2-2x2x2-genpot_units.inp -77.461096432231145 OK ( 0.53 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.33 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309443 OK ( 0.50 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722188 OK ( 0.44 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950220023 OK ( 0.89 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455317 OK ( 0.27 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101362 OK ( 0.54 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618425 OK ( 0.42 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 0.69 sec) UO2-2x2x2-cascade-1.inp -77.223324647988505 OK ( 2.35 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455317 OK ( 0.29 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089553 OK ( 0.30 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 0.28 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266393 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972909 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232752 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377254 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915521 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499331 OK ( 0.33 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070523 OK ( 0.53 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774069017 OK ( 0.18 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070552 OK ( 0.23 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853938 OK ( 2.00 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827852063 OK ( 0.17 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854791 OK ( 0.23 sec) UO2-4x4x4-fixd.inp -619.588154772236408 OK ( 0.60 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 0.78 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 0.91 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.13 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-7-2 (95 of 263) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest-2-2 (103 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.60 sec) CH4-PBE0_TC.inp -7.94392207394988 OK ( 4.23 sec) CH3-PBE0_TC.inp -7.34351803811805 OK ( 4.59 sec) CH3-PBE0_TC_LRC.inp -7.35848767039027 OK ( 6.30 sec) CH4-PBE0_TC_LRC.inp -7.96099821193439 OK ( 5.12 sec) farming-1.inp - OK ( 8.46 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853511 OK ( 1.52 sec) Ne-periodic-shortrange.inp -772.98184640120962 OK ( 5.80 sec) wB97X-V.inp -1.11098988553847 OK ( 2.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hybrid-4 (98 of 263) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gapw-1 (104 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504458427 OK ( 2.60 sec) H2O-trunc-auto.inp -75.99943504458426 OK ( 2.66 sec) H2O-coul-0.inp -76.02314790926964 OK ( 1.97 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 4.58 sec) CH3-trunc-auto.inp -39.13005530688504 OK ( 3.05 sec) CH3-trunc-1.inp -39.36116309707271 OK ( 3.79 sec) CH3-trunc-auto-md.inp -0.387264302079E+02 OK ( 6.91 sec) CH3-coul-0.inp -39.39910229689029 OK ( 3.62 sec) h2o-respa.inp -76.02310918725320 OK ( 14.85 sec) h2o-respa_restart.inp -76.02267217093862 OK ( 9.82 sec) H2O-id-auto.inp -88.00800458675090 OK ( 1.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hfx-periodic (97 of 263) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ps-implicit-1-1 (105 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681255E+03 OK ( 4.96 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 5.68 sec) O2-UKS-NMR-3.inp 0.681219E+03 OK ( 5.19 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.11 sec) O2-UKS-NMR-5.inp 0.681804E+03 OK ( 5.73 sec) O2-UKS-NMR-6.inp 0.681849E+03 OK ( 5.70 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 5.46 sec) O2-UKS-NMR-8.inp 0.681804E+03 OK ( 5.47 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 5.18 sec) O2-UKS-NMR-10.inp 0.681341E+03 OK ( 5.61 sec) O2-UKS-NMR-11.inp 0.681804E+03 OK ( 5.65 sec) O2-UKS-NMR-12.inp 0.681090E+03 OK ( 5.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nmr-uks-1 (96 of 263) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-pao-4 (106 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942849 OK ( 1.70 sec) HeH-water-cdft-state-1.inp - OK ( 7.64 sec) HeH-water-cdft-state-2.inp - OK ( 5.64 sec) HeH-water-mixed-cdft-1.inp 0.318940758388 OK ( 2.34 sec) HeH-water-mixed-cdft-2.inp 0.318940758388 OK ( 3.09 sec) HeH-water-mixed-cdft-3.inp -2.564762048086584 OK ( 6.01 sec) HeH-water-mixed-cdft-4.inp -2.564762048101457 OK ( 8.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-cdft (102 of 263) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-kind (107 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414043 OK ( 0.61 sec) H2O-gapw-all.inp -75.88129901177524 OK ( 0.71 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.30 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.38 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.35 sec) H2O-gapwxc-gth.inp -17.16421780562356 OK ( 1.32 sec) H2S-gapw.inp -11.26886317831780 OK ( 0.46 sec) HF_gapw_all_LB.inp -98.78814781392104 OK ( 0.67 sec) OF_gapw_all_lsd_LB.inp -174.10093735037989 OK ( 1.51 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.35 sec) He2-all.inp -5.00398521082517 OK ( 0.64 sec) He2-all-md.inp -5.02915069982151 OK ( 3.18 sec) H2O-gapw-gth-pvh.inp -17.16034506414042 OK ( 0.64 sec) H2O-gapw-all_noortho.inp -75.88145710711736 OK ( 1.88 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.62 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.69 sec) Be_GAPW.inp -14.78558413890073 OK ( 0.49 sec) Na_atom.inp -154.80563563673439 OK ( 2.84 sec) h2o_dist.inp -17.10541211309455 OK ( 1.48 sec) H2S-gapw-gop.inp -11.25667348799472 OK ( 1.20 sec) H2S-gapw-ot.inp -11.03318649928670 OK ( 0.56 sec) H2S-gapw-gop-ot.inp -11.25777225805327 OK ( 1.47 sec) xrd.inp - OK ( 0.97 sec) HF_gapw_TPSS.inp -100.48458714819910 OK ( 17.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gapw (99 of 263) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-polar (108 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ot-1 H2O.inp -17.13993294347305 OK ( 1.00 sec) H2O-print.inp -17.13993294347305 OK ( 3.25 sec) H2O-OT-1.inp -17.13993288711860 OK ( 1.34 sec) H2O-OT-2.inp -17.13993271169240 OK ( 1.08 sec) H2O-OT-3.inp -17.14010565296117 OK ( 3.71 sec) H2O-OT-4.inp -17.13983663796179 OK ( 0.68 sec) H2O-OT-5.inp -17.14028120016569 OK ( 0.43 sec) H2O-OT-6.inp -17.14023441038939 OK ( 2.37 sec) H2-1.inp -0.81434928939885 OK ( 1.35 sec) H2-2.inp -0.80551808334119 OK ( 1.06 sec) H2-3.inp -0.81893458480537 OK ( 1.43 sec) Ar-14.inp -20.95260103651541 OK ( 0.26 sec) Ar-15.inp -20.94915328744440 OK ( 0.39 sec) Ar-16.inp -20.95260103651541 OK ( 0.25 sec) Ar-17.inp -20.94915310647808 OK ( 0.27 sec) Ar-18.inp -20.95260103651541 OK ( 0.25 sec) Ar-19.inp -20.94915329488926 OK ( 0.29 sec) Ar-20.inp -20.95260103651541 OK ( 0.27 sec) Ar-21.inp -20.94915329581158 OK ( 0.33 sec) H2O-7.inp -16.61131960956055 OK ( 0.38 sec) H2O-8.inp -16.81098263922690 OK ( 1.37 sec) H2O-9.inp -16.81101028393627 OK ( 0.90 sec) H2O-10.inp -16.81101154661029 OK ( 0.92 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 2.00 sec) H2O-OT-ASPC-2.inp -17.13994191008365 OK ( 1.52 sec) H2O-OT-ASPC-3.inp -17.13994199189048 OK ( 1.92 sec) H2O-OT-ASPC-4.inp -17.13994198373828 OK ( 1.90 sec) H2O-OT-ASPC-5.inp -17.13993068768173 OK ( 1.17 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 0.89 sec) H2O-bs_input.inp -17.13993294347304 OK ( 0.80 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 2.24 sec) H2O-broyden-2.inp -17.16049547987247 OK ( 2.33 sec) H2O-inverse_up.inp -17.14017488222628 OK ( 1.65 sec) H2O-magnetic.inp 0.00000000 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ot-1 (101 of 263) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-5 (109 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.48 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.26 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.36 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.05 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.56 sec) no-gapw-1.inp 0.243661E+04 OK ( 4.71 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.93 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.62 sec) no-gapw-4.inp 0.329471E+03 OK ( 4.21 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.46 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.58 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.29 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 5.04 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 4.74 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.09 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.66 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.12 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 0.90 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.25 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.48 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.53 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nmr-6 (100 of 263) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nmr-1 (110 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488258496 OK ( 2.36 sec) ZrF2-PM6.inp -986.05934590960499 OK ( 0.98 sec) Hg_cat.inp -17.60873200000000 OK ( 0.15 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.04 sec) Fe2.inp -841.18110698087833 OK ( 0.21 sec) FeC.inp -545.05816363206623 OK ( 0.24 sec) FeH_1cat.inp -427.83088810217498 OK ( 0.28 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.26 sec) FeH_8cat.inp -46.77363824958211 OK ( 0.19 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342579 OK ( 2.17 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488258496 OK ( 2.20 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.49 sec) c2h5cl.inp -567.95662868872807 OK ( 12.72 sec) sio2.inp -655.26147156431978 OK ( 3.90 sec) stp1.inp -1789.84713338782581 OK ( 0.19 sec) stp2.inp -1866.80999960499935 OK ( 0.22 sec) stp3.inp -1830.57737362866033 OK ( 0.24 sec) stp4.inp -1855.59205973408052 OK ( 0.21 sec) stp6.inp -1789.84713338782581 OK ( 0.20 sec) scan_zn_1w_cp2k.inp -282.31129947389280 OK ( 2.21 sec) zn_1w_debug.inp -329.29454943696112 OK ( 11.18 sec) H2O-32.inp -10178.11028409525898 OK ( 2.68 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.34 sec) 2h2o_disp1.inp -649.05174548613400 OK ( 0.18 sec) 2h2o_disp2.inp -649.05174548613400 OK ( 0.22 sec) 2h2o_disp3.inp -649.14047694570968 OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest-2-2 (103 of 263) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ot-2 (111 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725405693 OK ( 4.48 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266030 OK ( 4.62 sec) Ar_mixed_cuboidal.inp -21.07447022552282 OK ( 9.82 sec) Ar_mixed_cylindrical.inp -21.07447169544830 OK ( 9.73 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467270 OK ( 1.16 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467269 OK ( 1.16 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550722 OK ( 3.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ps-implicit-1-1 (105 of 263) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-almo-1 (112 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-kind ch2o_1.inp -22.56644338703105 OK ( 0.49 sec) ch2o_2.inp -22.56644338703113 OK ( 0.57 sec) ch2o_3.inp -59.93603129436927 OK ( 0.53 sec) ch2o_4.inp -59.93603129436890 OK ( 0.46 sec) ch2o_5.inp -22.56644338703105 OK ( 0.51 sec) ch2o_6.inp -59.93603129436895 OK ( 0.52 sec) ch2o_7.inp -22.56644338703105 OK ( 0.44 sec) ch2o_8.inp -22.56644338703105 OK ( 0.47 sec) ch2o_9.inp -22.56644338703105 OK ( 0.43 sec) H2_upf.inp -1.13501865189588 OK ( 4.82 sec) H2O_upf.inp -17.11483044255704 OK ( 8.17 sec) CH2O_upf.inp -22.74204128037560 OK ( 10.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-kind (107 of 263) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-1-4 (113 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.38 sec) h2o_LRraman_loc.inp 0.00915 OK ( 6.59 sec) h2o_LRraman_noort.inp 0.02330 OK ( 4.21 sec) H2O_md_polar.inp 0.63532 OK ( 14.53 sec) xTB_LRraman.inp 0.00624 OK ( 0.25 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.20 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 2.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-polar (108 of 263) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest-3-4 (114 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005855 OK ( 6.14 sec) H2_dist_0.9_pao.inp -1.153696829899693 OK ( 7.19 sec) H2_dist_1.2_pao.inp -1.105593015895805 OK ( 5.69 sec) H2_dist_0.9_GP.inp -1.153605590905773 OK ( 0.49 sec) H2_dist_0.9_NN.inp -1.153602373737043 OK ( 2.43 sec) H2_dist_0.9_LAZY.inp -1.153510619357345 OK ( 0.38 sec) H2_GP_pot_checkforces.inp - OK ( 2.97 sec) H2_GP_overlap_checkforces.inp - OK ( 2.72 sec) H2_GP_r12_checkforces.inp - OK ( 3.09 sec) H2_LAZY_checkforces.inp - OK ( 2.94 sec) H2_NN_r12_checkforces.inp - OK ( 4.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-pao-4 (106 of 263) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mp2-3 (115 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gapw-1 CO.inp -110.24233125201560 OK ( 0.36 sec) CO_xastphh.inp -100.25171072116770 OK ( 0.69 sec) CO_xastphh_r.inp -90.51322995242353 OK ( 1.15 sec) CO_xastpfh.inp -79.09997117400219 OK ( 1.68 sec) CH3SH_xastpfh_overlap.inp -430.51912534155116 OK ( 12.58 sec) CH3SH_xastpfh_list.inp -430.51907934798220 OK ( 3.84 sec) c8_pmix_gapw_all.inp -302.63376739633395 OK ( 4.11 sec) c8_pmix_gapw_all_xashh.inp -297.77088288773405 OK ( 3.24 sec) c8_broy_gapw_all.inp -303.76231051465641 OK ( 1.01 sec) c8_broy_gapw_all_xashh.inp -296.95066303781130 OK ( 8.48 sec) CO_xastpfh_gsot.inp -79.09997113686538 OK ( 2.74 sec) CO_xastpflex.inp -104.77564814878797 OK ( 6.38 sec) CO_xastpflex_c0.3l0.7.inp -96.35022133752770 OK ( 1.01 sec) CO_xastpflex_c0.3.inp -96.24333752598565 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gapw-1 (104 of 263) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sccs-2 (116 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703269 OK ( 7.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sccs-2 (116 of 263) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dm-ls-scf-3 (117 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276402 OK ( 4.66 sec) CH3_GPW.inp -7.299545357478260 OK ( 6.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mp2-3 (115 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hole-funct (118 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 10.22 sec) JAC_us.inp -0.123302841454E+03 OK ( 10.48 sec) JAC_gen.inp -0.125331681881E+03 OK ( 10.58 sec) arginine.inp 0.109450724370E+00 OK ( 0.29 sec) arginine0.inp 0.115267385339E+00 OK ( 0.22 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.22 sec) water_reord.inp 0.183700943310E-02 OK ( 0.62 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.40 sec) liquid.inp -0.857747949868E+02 OK ( 0.87 sec) wat125.inp -0.201482786158E+01 OK ( 0.37 sec) wat125_Tanneal.inp 125.767 OK ( 0.31 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.27 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.80 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.09 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.10 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.32 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.66 sec) acn-2.inp - OK ( 0.70 sec) H2OFe-5_75-2.inp - OK ( 0.23 sec) I3.inp 0.130398739829E+02 OK ( 0.23 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-5 (109 of 263) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/MC/regtest (119 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-almo-1 almo-x.inp -137.653122943845290 OK ( 2.04 sec) almo-guess.inp -137.653042892985866 OK ( 4.69 sec) almo-scf.inp -137.652214083394568 OK ( 4.84 sec) almo-d.inp -85.963944793023046 OK ( 8.85 sec) almo-fullx.inp -137.653899517154912 OK ( 2.54 sec) almo-fullx-then-scf.inp -137.653043387275488 OK ( 3.49 sec) almo-then-wannier.inp -137.653091045560558 OK ( 2.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-almo-1 (112 of 263) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest-3-2 (120 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.21 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 1.90 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.65 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.30 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 1.56 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.96 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.60 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.20 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.32 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.08 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.33 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.67 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.44 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.29 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 8.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nmr-1 (110 of 263) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-bs (121 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167792 OK ( 0.29 sec) N3-2.inp -29.65932125326010 OK ( 1.28 sec) N3-3.inp -29.49104040641943 OK ( 1.41 sec) N3-4.inp -29.21393266859352 OK ( 1.46 sec) N3-5.inp -29.50636857434445 OK ( 2.30 sec) N3-6.inp -29.47155900749255 OK ( 1.33 sec) N3-7.inp -29.34245996480371 OK ( 1.56 sec) N3-8.inp -27.49588880552266 OK ( 0.99 sec) N3-9.inp -29.51855392912720 OK ( 1.07 sec) N3-10.inp -29.76885496566688 OK ( 0.72 sec) H2O-sic-ad-1.inp -16.09479367271414 OK ( 0.40 sec) H2O-sic-ad-2.inp -16.19211475613391 OK ( 0.57 sec) H-1.inp -0.48747822927140 OK ( 0.29 sec) H-2.inp -0.48747588716604 OK ( 0.28 sec) H2O-1.inp -15.42239209735921 OK ( 0.22 sec) H2O.inp -17.16150637179545 OK ( 1.02 sec) H2O-dist-1.inp -34.28553811389430 OK ( 0.42 sec) H2O-dist-2.inp -34.28553811389430 OK ( 0.43 sec) H2O-dist-3.inp -34.28553811389430 OK ( 0.38 sec) H2O-dist-4.inp -34.28553811389430 OK ( 0.47 sec) H2O-dist-8.inp -33.47012389901158 OK ( 0.21 sec) H2_trip.inp -0.71619563505474 OK ( 0.51 sec) C-sic-1.inp -5.25260234791277 OK ( 1.01 sec) C-sic-2.inp -5.28420620593518 OK ( 0.76 sec) C_ot.inp -5.33746454516257 OK ( 0.35 sec) C_fermi.inp -5.34109284627947 OK ( 0.32 sec) Al_fermi.inp -8.17296838739047 OK ( 1.61 sec) H2O-plan-2.inp - OK ( 1.32 sec) H2O-plan-3.inp - OK ( 3.58 sec) H2O-broy.inp -15.92280592863547 OK ( 0.46 sec) H2O-dist-17.inp -33.47012389901158 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ot-2 (111 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dft-filtermat (122 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668843519 OK ( 4.39 sec) Al2O3.inp -202.455703790501957 OK ( 2.54 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.52 sec) Co_complex.inp -134.129933982077091 OK ( 1.17 sec) N3_rp_md.inp -270.165560049583178 OK ( 7.56 sec) N3_dp_md.inp -270.165693708853723 OK ( 7.43 sec) N3_rp_dp_md.inp -270.165612978419006 OK ( 7.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest-3-4 (114 of 263) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nmr-4 (123 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 2.72 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832592 OK ( 3.04 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762995 OK ( 0.69 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057247 OK ( 0.63 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241285 OK ( 0.23 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730327 OK ( 1.31 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 0.51 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835180 OK ( 2.90 sec) CH_GV09_1.0.inp -4.43307760724437 OK ( 4.93 sec) H2O_GV09_1.0.inp -13.36025091212545 OK ( 5.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hole-funct (118 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-7 (124 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.73 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 3.33 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.41 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.16 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.14 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345776 OK ( 2.62 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.52 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 3.17 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 3.09 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.46 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.24 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 1.68 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 0.85 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 0.76 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.25 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 0.79 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.43 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 1.89 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.15 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.10 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.91 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.83 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.26 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.35 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.25 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.45 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.00 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-1-4 (113 of 263) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-pol (125 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.37 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.33 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.30 sec) H2_curvy-1.inp -27.808687287775598 OK ( 1.19 sec) H2_curvy-2.inp -27.808687287775609 OK ( 3.17 sec) H2_curvy-3.inp -27.808687287775598 OK ( 1.33 sec) H2O-chebyshev-01.inp -32.574187281046811 OK ( 1.27 sec) H2O-ewindow-01.inp -17.178459065025756 OK ( 5.93 sec) H2O-dft-ecube.inp -51.496123149381305 OK ( 3.48 sec) H2O-dipole.inp 0.48621123 OK ( 2.34 sec) H2O-restart-write.inp -51.496123149381305 OK ( 2.21 sec) H2O-restart-read.inp -51.496123418414044 OK ( 1.12 sec) H2O-restart-read-curvy.inp -51.496124073690723 OK ( 1.43 sec) H2O-curvy-prop.inp -17.163926787927686 OK ( 2.46 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.29 sec) H2O-dftb-tc2-2.inp -65.156509348964889 OK ( 0.30 sec) ch4_DIIS-TRS4.inp -7.995026750654205 OK ( 0.58 sec) cho_DIIS-TRS4.inp -22.137028020221315 OK ( 1.08 sec) C_TRS4.inp -5.308618445090734 OK ( 3.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dm-ls-scf-3 (117 of 263) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-6 (126 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833877667 OK ( 5.72 sec) cu2cl6_m3_std.inp -169.43148332741040 OK ( 6.06 sec) cu2cl6_m1_clp6cud9.inp -183.98920658851796 OK ( 6.05 sec) cu2cl6_m3_clp6cud9.inp -183.76051965978542 OK ( 5.54 sec) o2.inp -31.67129696553183 OK ( 6.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-bs (121 of 263) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ps-implicit-1-2 (127 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641236215 OK ( 5.42 sec) Si_bulk8-2.inp -31.297821641268452 OK ( 5.60 sec) Si_bulk8-3.inp -31.297821641279793 OK ( 5.44 sec) Si_bulk8-4.inp -31.297821641280198 OK ( 5.58 sec) Si_bulk8-5.inp -31.297821638406457 OK ( 5.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dft-filtermat (122 of 263) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest-2-1 (128 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.33 sec) MC_QS_restart.inp -51.34909000 OK ( 1.86 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.70 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.35 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.34 sec) canonical.inp 0.55333815 OK ( 0.22 sec) canonical_bias.inp 0.38566238 OK ( 0.46 sec) virial.inp -.723498E+03 OK ( 0.93 sec) hmc.inp -2.49775342 OK ( 10.46 sec) MC_QS_cluster.inp -123.50714373284484 OK ( 18.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/MC/regtest (119 of 263) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dft-vdw-corr-2 (129 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743431 OK ( 2.06 sec) H2O-3.inp -23.374149178307547 OK ( 7.48 sec) N3-rp_colvar.inp -270.215634431172816 OK ( 6.99 sec) Periclase.inp -44.998481897028569 OK ( 2.62 sec) Periclase_2.inp -42.823082231515627 OK ( 5.87 sec) H2O-MNDO-KDSOd.inp -351.37908064005399 OK ( 2.82 sec) LM-KSDO.inp -5270.28169316255571 OK ( 3.40 sec) LM-KSDO-D.inp -5270.37710158088612 OK ( 5.57 sec) SiO2.inp -2190.75485660189725 OK ( 7.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest-3-2 (120 of 263) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sparsity (130 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400347 OK ( 2.61 sec) si8_broy_kry.inp -31.06534449849199 OK ( 4.02 sec) si8_broy_kry_r.inp -31.06537126808281 OK ( 9.05 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 3.04 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 3.09 sec) si8_broy_lsd.inp -31.14863007679921 OK ( 4.12 sec) md-01.inp -0.116386167897E+01 OK ( 4.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-7 (124 of 263) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-admm-2 (131 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.64 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.28 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.13 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 5.66 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.65 sec) c2h2_list-1.inp 0.287924E+03 OK ( 3.01 sec) no_list-1.inp 0.111932E+04 OK ( 4.54 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 3.98 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.28 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.69 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.34 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.22 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 5.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nmr-4 (123 of 263) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-double-hybrid-2 (132 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797673 OK ( 4.88 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672589 OK ( 5.11 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209138 OK ( 5.42 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230161 OK ( 1.09 sec) Ar_neumann.inp -21.07453252008635 OK ( 8.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ps-implicit-1-2 (127 of 263) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest (133 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508284 OK ( 4.15 sec) H2O_DSD-BLYP.inp -76.311305833142654 OK ( 3.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-double-hybrid-2 (132 of 263) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dm-ls-scf-1 (134 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.08 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 9.00 sec) deca_cg.inp -0.710872118265617 OK ( 0.33 sec) deca_sc.inp -0.252779471272457 OK ( 0.43 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.06 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.07 sec) nacl_cg.inp -160.303854183954741 OK ( 1.87 sec) nacl_sc.inp -160.303854183864075 OK ( 2.67 sec) quartz_cg.inp 0.110910625643E+02 OK ( 13.63 sec) quartz_sc.inp 0.110910625668E+02 OK ( 12.06 sec) flibe.inp -0.117512040363E+01 OK ( 0.14 sec) fli_small1.inp 1.310083443876858 OK ( 0.03 sec) fli_small2.inp -0.280532103030175 OK ( 0.02 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-pol (125 of 263) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-admm-dm (135 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 0.88 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 0.62 sec) JAC_distr.inp -0.123353543684E+03 OK ( 11.82 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.31 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.13 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.75 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.41 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.11 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.60 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 ( 0.60 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.73 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.64 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 0.67 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 0.64 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 0.60 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 0.64 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 0.64 sec) cubane_15.inp 0.1143720633 OK ( 0.28 sec) cubane_0.inp 0.1143720633 OK ( 0.29 sec) cf_genpot_debug.inp - OK ( 0.23 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 0.97 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 0.59 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.65 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.09 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.31 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.33 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.31 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.30 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-6 (126 of 263) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-md-extrap (136 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587665 OK ( 0.85 sec) Ar-ref-2.inp -42.09263109461519 OK ( 1.04 sec) Ar-ref-3.inp -42.11488990470018 OK ( 5.42 sec) Ar-ref-4.inp -42.28547136845752 OK ( 6.39 sec) Ar-ref-5.inp -42.11488990470016 OK ( 2.92 sec) Ar-ref-6.inp -42.28547136845750 OK ( 3.50 sec) Ar-ref-7.inp -42.28547136845756 OK ( 3.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sparsity (130 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-double-hybrid-3 (137 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287979 OK ( 4.39 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371465 OK ( 4.71 sec) CH3-BP-CAUCHY.inp -7.36936246287980 OK ( 4.17 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371465 OK ( 4.58 sec) CH4-BP-MO_DIAG.inp -8.07859057522731 OK ( 2.82 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522730 OK ( 2.65 sec) CH4-BP-NONE.inp -8.07630758920409 OK ( 2.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-admm-2 (131 of 263) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ps-implicit-2-3 (138 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273352 OK ( 0.06 sec) c2h4.inp -311.78373390456755 OK ( 0.06 sec) ch2o.inp -475.58698781898636 OK ( 0.14 sec) ch4.inp -180.05471494670985 OK ( 0.07 sec) ch4-restart.inp -180.05471494670988 OK ( 0.03 sec) h2o.inp -348.56201315272000 OK ( 0.32 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.42 sec) h2op.inp -325.35457974557698 OK ( 0.11 sec) hcn.inp -346.49686119222849 OK ( 0.05 sec) hf.inp -499.98506659307861 OK ( 0.23 sec) nh4.inp -256.98965446201572 OK ( 0.12 sec) st.inp -2068.33296097918992 OK ( 0.62 sec) ch4-ot.inp -180.05385433113020 OK ( 0.30 sec) h2o_lsd-ot.inp -348.56201309940303 OK ( 5.50 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.40 sec) NO2-ROKS.inp -746.41195758854042 OK ( 0.33 sec) hf_z.inp -499.28113628477752 OK ( 0.34 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.10 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.08 sec) b2h6_pm6.inp -191.26932146375478 OK ( 0.26 sec) ch2o_pm6.inp -440.23051289700771 OK ( 0.22 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.21 sec) md.inp -233.396761017515018 OK ( 1.88 sec) O2-ROKS-PM6.inp -580.14588779285612 OK ( 0.51 sec) hcl.inp -279.22122951626659 OK ( 3.32 sec) hcl_ot.inp -279.22471953340784 OK ( 10.82 sec) hcl_z.inp -279.21403016786411 OK ( 3.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest-2-1 (128 of 263) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-2-2 (139 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320153 OK ( 3.76 sec) CH3_B2PLYP_allelec.inp -39.834792818663992 OK ( 8.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-double-hybrid-3 (137 of 263) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-epr-1 (140 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.32 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.15 sec) dftd3_t6.inp -84.2986351038 OK ( 2.40 sec) dftd3_t7.inp -84.2986244998 OK ( 2.35 sec) dftd3_t8.inp -0.00115782786021 OK ( 3.65 sec) dftd3_t9.inp -0.00115772641844 OK ( 1.31 sec) dftd3_t10.inp -0.00117296325816 OK ( 1.40 sec) dftd3_t11.inp -84.2986400085 OK ( 2.35 sec) dftd3_t12.inp -0.00117296325816 OK ( 1.38 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.41 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.49 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.49 sec) argon-vdW-DF1.inp -85.04054534692189 OK ( 0.85 sec) argon-vdW-DF2.inp -85.20254545254936 OK ( 0.97 sec) argon-vdW-DF-cx.inp -84.54205188165834 OK ( 0.95 sec) argon-vdW-DF1-C09.inp -84.50117957603344 OK ( 0.98 sec) argon-vdW-DF-optB88.inp -84.83650261177453 OK ( 1.50 sec) argon-vdW-DF-optPBE.inp -84.83934531955921 OK ( 1.64 sec) argon-vdW-DF2-b86r.inp -84.62927314675952 OK ( 0.96 sec) argon-vdW-DF-cx0p.inp -42.30331559084072 OK ( 11.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dft-vdw-corr-2 (129 of 263) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-4 (141 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055038385 OK ( 0.82 sec) H2-big-2.inp -27.808422055525490 OK ( 0.80 sec) H2-big-3.inp -27.808586398677374 OK ( 0.84 sec) H2-big-4.inp -27.808505168772399 OK ( 0.89 sec) H2-big-5.inp -18.233645147452187 OK ( 0.41 sec) H2-big-6.inp -18.233645147452187 OK ( 0.34 sec) H2-big-7.inp -27.808422055038378 OK ( 1.58 sec) H2-big-8.inp -27.808422055038385 OK ( 1.33 sec) H2-big-9.inp -27.808395635728715 OK ( 0.82 sec) H2-big-10.inp -27.861568694985923 OK ( 3.29 sec) H2-big-11.inp -27.861589522321907 OK ( 6.11 sec) H2-big-12.inp -27.808422055038385 OK ( 0.91 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 1.25 sec) H2-big-nimages.inp -27.808422055038378 OK ( 0.88 sec) H2O-32-dftb-ls-2.inp -32.574187281046811 OK ( 0.32 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 0.94 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dm-ls-scf-1 (134 of 263) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-3 (142 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523583 OK ( 5.20 sec) CH3-BP-NONE_DM.inp -7.36784986947985 OK ( 4.21 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149081 OK ( 4.75 sec) CH4-BP-NONE_DM.inp -8.07630758920429 OK ( 2.99 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364826 OK ( 3.17 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825747 OK ( 2.81 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554872 OK ( 3.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-admm-dm (135 of 263) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hybrid-3 (143 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922022178 OK ( 0.94 sec) extrap-2.inp -34.29743946996189 OK ( 1.03 sec) extrap-3.inp -34.29743946992689 OK ( 0.99 sec) extrap-4.inp -23.96815293124127 OK ( 1.02 sec) extrap-5.inp -34.29743946992673 OK ( 1.02 sec) extrap-6.inp -34.29743970376042 OK ( 0.93 sec) extrap-7.inp -24.76638357918657 OK ( 1.09 sec) extrap-8.inp -34.29743792263427 OK ( 0.78 sec) extrap-9.inp -34.29743942804574 OK ( 1.20 sec) extrap-10.inp -34.29743946992684 OK ( 1.02 sec) extrap-1-far.inp -34.03789069166106 OK ( 0.98 sec) extrap-2-far.inp -34.03789067208683 OK ( 0.82 sec) extrap-3-far.inp -34.03789067213849 OK ( 0.85 sec) extrap-4-far.inp -34.03789067214986 OK ( 0.98 sec) extrap-5-far.inp -34.03789067213850 OK ( 0.94 sec) extrap-6-far.inp -34.03789055570321 OK ( 0.94 sec) extrap-7-far.inp -34.03789064672496 OK ( 0.99 sec) extrap-8-far.inp -34.03789067213768 OK ( 0.87 sec) extrap-9-far.inp -34.03789088339526 OK ( 1.17 sec) extrap-10-far.inp -34.03789067213852 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-md-extrap (136 of 263) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-excl-R (144 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest H2O-MNDO.inp -351.41062851273352 OK ( 0.06 sec) c2h4.inp -311.78373390456755 OK ( 0.07 sec) ch2o.inp -475.58698781898789 OK ( 0.12 sec) ch4.inp -180.05471494670985 OK ( 0.06 sec) ch4-restart.inp -180.05471494670988 OK ( 0.03 sec) h2o.inp -348.56201315272006 OK ( 0.26 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.39 sec) h2op.inp -325.35457974557698 OK ( 0.11 sec) hcn.inp -346.49686119222849 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.27 sec) nh4.inp -256.98965446201635 OK ( 0.13 sec) st.inp -2068.33296096008644 OK ( 0.64 sec) ch4-ot.inp -180.05385433113020 OK ( 0.30 sec) h2o_lsd-ot.inp -348.56201309940298 OK ( 6.17 sec) O-ROKS.inp -316.09951999999998 OK ( 0.02 sec) O2-ROKS.inp -641.56947944509704 OK ( 0.35 sec) NO2-ROKS.inp -746.41195754911757 OK ( 0.39 sec) c2h4_rm1.inp -306.76506723638971 OK ( 0.10 sec) h2op_2.inp -329.25843416818685 OK ( 1.03 sec) h2po4.inp -2630.34613336807979 OK ( 3.32 sec) geom.inp -5484.98115383713321 OK ( 4.47 sec) b2h6_pm6.inp -191.26932146375444 OK ( 0.27 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.25 sec) hcn_pm6.inp -314.52868313880765 OK ( 0.19 sec) H2O-MNDOD.inp -351.41062850631869 OK ( 0.32 sec) hcl.inp -277.98253318495534 OK ( 0.13 sec) brcl.inp -421.70439235613486 OK ( 0.10 sec) sih_x.inp -96.26092844300443 OK ( 0.22 sec) sih_y.inp -96.26092844300446 OK ( 0.08 sec) tio.inp -349.24954119989440 OK ( 0.11 sec) tio_noheader.inp -349.24954119989440 OK ( 0.10 sec) H2O-MNDO-si.inp -351.41062850810079 OK ( 0.07 sec) H2O-MNDO-si-nc.inp -351.41062851273352 OK ( 0.06 sec) h2o_gks.inp -312.50238362395942 OK ( 0.05 sec) h2o_gks_p.inp -312.50255232278818 OK ( 1.30 sec) h2o_gks_e.inp -312.28506268669190 OK ( 0.96 sec) ice-ewald-mol.inp -2502.02061965270059 OK ( 0.40 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.36 sec) ice-ewald-r_cut.inp -2502.01852258319104 OK ( 0.38 sec) dimer_atprop.inp -697.08211512090838 OK ( 1.24 sec) h2o_vib.inp 1922.908914 OK ( 2.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest (133 of 263) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-3 (145 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134862 OK ( 16.45 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042296 OK ( 7.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ps-implicit-2-3 (138 of 263) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-excl-G (146 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842984 OK ( 3.03 sec) H2O-meta.inp -17.16168353866057 OK ( 2.87 sec) H2O-meta_res0.inp -17.16173774136890 OK ( 1.30 sec) H2O-meta_res1.inp -17.16200759021130 OK ( 0.70 sec) H2O-meta_res2.inp -17.16019189141384 OK ( 1.77 sec) H2O-meta_res3.inp -17.16211383662708 OK ( 1.77 sec) H2O-tpss.inp -34.47564039700901 OK ( 1.14 sec) H2O-tpss_new.inp -34.47564039700900 OK ( 1.05 sec) farming.inp - OK ( 2.41 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 3.24 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 1.56 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 1.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-2-2 (139 of 263) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/ATOM/regtest-2 (147 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223282 OK ( 3.45 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401852 OK ( 1.88 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312668 OK ( 1.95 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702227 OK ( 4.46 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245477580 OK ( 1.63 sec) Li-hybrid-MCY3.inp -7.46323602712949 OK ( 6.04 sec) Ne-hybrid-MCY3.inp -128.86159937475318 OK ( 2.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hybrid-3 (143 of 263) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-lrigpw (148 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.14 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 8.68 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.29 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 6.20 sec) H2Om.inp -75.90112324269151 OK ( 3.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-epr-1 (140 of 263) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-lrigpw-2 (149 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.10 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.23 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.13 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.39 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.12 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.20 sec) al2o3.inp -0.281494799779E+03 OK ( 0.49 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.32 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.30 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.27 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.36 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.41 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.23 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.21 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.27 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.55 sec) NaCl.inp -0.754271873807E+02 OK ( 0.32 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.26 sec) water_2_TS.inp -0.0007023080 OK ( 1.71 sec) water_2_TS_CG.inp -0.0034700359 OK ( 3.64 sec) argon.inp -0.0001787063 OK ( 1.73 sec) 2d_pot.inp -0.3565450054 OK ( 0.04 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.28 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.27 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.36 sec) agpt.inp -0.292077327941E+01 OK ( 0.71 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.09 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.03 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.03 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-3 (142 of 263) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-admm-3 (150 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.18 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.58 sec) nh3-meta-ref.inp - OK ( 0.45 sec) nh3-meta-ref2.inp - OK ( 0.13 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.51 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.61 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.69 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.65 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.61 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.64 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.66 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 ( 0.23 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.25 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.21 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.07 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.24 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.31 sec) loop.inp -0.110975214201E+01 OK ( 0.31 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.13 sec) cyhex.inp 0.334467445119E-01 OK ( 0.13 sec) cycbut.inp 0.146699955633E+00 OK ( 0.21 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.07 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.07 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.08 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.11 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.09 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.09 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.63 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.21 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.47 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.20 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.18 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.22 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.69 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.58 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.14 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.09 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.46 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.53 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.49 sec) nh3-meta-walks_2r.inp 0.146633526489E-01 OK ( 0.45 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.13 sec) lewis.inp -25.423499443424980 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-4 (141 of 263) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-3 (151 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137120 OK ( 0.56 sec) C4H10-qmmm-gauss-1.inp -27.99615935897755 OK ( 0.36 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.50 sec) C4H10-qmmm-gauss-3.inp -16.28646466174762 OK ( 0.94 sec) C4H10-qmmm-gauss-4.inp -14.20640099562839 OK ( 0.95 sec) C4H10-qmmm-gauss-5.inp -14.20640099562793 OK ( 0.88 sec) C4H10-qmmm-gauss-6.inp -14.20640099562798 OK ( 1.01 sec) C4H10-qmmm-gauss-7.inp -14.93841856836966 OK ( 0.85 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.51 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.61 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.16 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.01 sec) sio2-qmmm-gauss-1.inp -487.25602648637903 OK ( 1.07 sec) sio2-qmmm-gauss-2.inp -487.31898448591016 OK ( 0.97 sec) sio2-qmmm-gauss-3.inp -488.02714102072389 OK ( 0.64 sec) constr.inp -28.2314151411 OK ( 2.05 sec) C4H10-qmmm-gauss-12.inp -14.20640099562861 OK ( 0.84 sec) constr_hb_mm.inp -30.72831524249762 OK ( 1.51 sec) constr_hb_qm.inp -30.55019251858340 OK ( 1.58 sec) water_3_dist.inp -0.171314409828E+02 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-3 (145 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gw-cubic (152 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.15 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 ( 0.16 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.14 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.14 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-excl-R (144 of 263) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-double-hybrid-1 (153 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.13 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.11 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.14 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-excl-G (146 of 263) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mp2-4 (154 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.26 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.04 sec) He_4.inp -1.344280962964 OK ( 0.03 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 -23.517790822115 OK ( 0.08 sec) F_5.inp -23.437623684262 OK ( 0.05 sec) U.inp -25598.253318868781 OK ( 5.26 sec) Ru.inp -15.9518066199 OK ( 1.74 sec) Ru_basis.inp -15.951806619855 OK ( 0.04 sec) Ru_conf.inp -15.9897774741 OK ( 3.01 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.05 sec) atom_3.inp -0.462506882641 OK ( 0.05 sec) atom_4.inp -0.146531730136 OK ( 0.06 sec) atom_5.inp -0.462506882641 OK ( 0.05 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.02 sec) atom_c3.inp -0.460470116001 OK ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046113 OK ( 0.19 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.05 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0625616303 OK ( 0.14 sec) slater_7.inp -2.8616551247 OK ( 0.83 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.24 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766750982 OK ( 2.83 sec) C.inp -37.799871796427 OK ( 0.21 sec) C_ADMM.inp -37.758721798836 OK ( 0.21 sec) C_tpss.inp -37.801438870459 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/ATOM/regtest-2 (147 of 263) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sym-3 (155 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155341903577664 OK ( 4.99 sec) H2O_B2PLYP.inp -76.294872753305086 OK ( 3.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-double-hybrid-1 (153 of 263) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-6-4 (156 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198517 OK ( 3.03 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522730 OK ( 2.62 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105875 OK ( 3.02 sec) CH4-BP-CAUCHY.inp -8.07859057522731 OK ( 2.72 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105875 OK ( 3.10 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554872 OK ( 3.20 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003743829 OK ( 3.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-admm-3 (150 of 263) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/LIBTEST (157 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615062 OK ( 1.23 sec) HeH-cdft-state-1.inp 0.048406444567 OK ( 1.39 sec) HeH-cdft-state-2.inp 1.819391902442 OK ( 1.86 sec) HeH-mixed-cdft-1.inp 509.054275706938 OK ( 0.39 sec) HeH-mixed-cdft-2.inp 509.054275706938 OK ( 0.40 sec) HeH-mixed-cdft-3.inp 544.950180205127 OK ( 0.42 sec) HeH-mixed-cdft-11.inp 616.641603572406 OK ( 0.34 sec) HeH-mixed-cdft-4.inp -2.432588089626533 OK ( 0.42 sec) HeH-mixed-cdft-5.inp -2.432588089626533 OK ( 0.54 sec) HeH-mixed-cdft-6.inp -2.438344396867857 OK ( 1.59 sec) HeH-mixed-cdft-7.inp -2.438344396867857 OK ( 1.66 sec) HeH-mixed-cdft-12.inp -2.84548287253429 OK ( 0.40 sec) HeH-mixed-cdft-8.inp 509.054275706937 OK ( 0.57 sec) HeH-mixed-cdft-9.inp -2.432588089626536 OK ( 0.75 sec) HeH-mixed-cdft-10.inp -2.438344396867803 OK ( 2.46 sec) HeH-mixed-cdft-13.inp -2.84548287253429 OK ( 0.52 sec) HeH-mixed-cdft-14.inp -2.432588089626534 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-3 (151 of 263) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-5-vib (158 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731290401 OK ( 4.73 sec) H2_tz2p_lri_diag.inp -1.05776908391793 OK ( 1.64 sec) H2_tz2p_lri_ot.inp -1.10263848158171 OK ( 1.51 sec) O2_opt_lribas.inp 0.0001055025 OK ( 2.00 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 2.00 sec) O2_debug_ints.inp - OK ( 1.36 sec) H2O_lri_stress.inp -17.14960221356050 OK ( 1.44 sec) H2O_lri_inv_autoselect.inp -17.14529622380828 OK ( 0.67 sec) H2O_lri_shg.inp -10.25090613732882 OK ( 1.12 sec) H2O_lri_molopt.inp -17.16068952994514 OK ( 6.57 sec) H2O_lri_ppl.inp 0.00096169 OK ( 5.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-lrigpw (148 of 263) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hfx-stress (159 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557464092 OK ( 5.37 sec) H2O_ADMM_MP2.inp -17.098151921332178 OK ( 8.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mp2-4 (154 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-admm-1 (160 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664249 OK ( 0.97 sec) c8_broy.inp -43.77621008751606 OK ( 1.20 sec) c8_broy_gop.inp -44.22132785401381 OK ( 2.12 sec) c8_broy_gapw.inp -41.31719460954828 OK ( 1.62 sec) c8_broy_gapw_gop.inp -41.82739236901075 OK ( 3.55 sec) Ne_nlcc_md.inp -70.15254024270399 OK ( 2.98 sec) c8_broy_elpa.inp -43.77621008751622 OK ( 1.20 sec) Ne_GAPW_nlcc_md.inp -70.17028025545561 OK ( 2.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-6-4 (156 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sym-4 (161 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599545443920 OK ( 5.55 sec) 2H2O_dpa_2.inp -34.38594668330808 OK ( 5.67 sec) 2H2O_dpa_3.inp -34.38555828435408 OK ( 6.58 sec) 2H2O_dpa_4.inp -34.32111669840654 OK ( 4.87 sec) 2H2O_dpa_5.inp -34.38555822739083 OK ( 8.98 sec) 2H2O_dpa_6.inp -34.32111675515912 OK ( 7.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-lrigpw-2 (149 of 263) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sym-2 (162 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.03 sec) c_27_Cementite.inp - OK ( 0.06 sec) c_27_CNCl.inp - OK ( 0.03 sec) c_27_Co2Si.inp - OK ( 0.06 sec) c_27_CrB.inp - OK ( 0.03 sec) c_27_Cu3Sb.inp - OK ( 0.04 sec) c_27_CuSbS2.inp - OK ( 0.06 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.04 sec) c_27_FeB.inp - OK ( 0.04 sec) c_27_FeS2.inp - OK ( 0.07 sec) c_27_Ga3Pt5.inp - OK ( 0.05 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.03 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.04 sec) c_27_MgB2C2.inp - OK ( 0.11 sec) c_27_MgB4.inp - OK ( 0.08 sec) c_27_MnP.inp - OK ( 0.04 sec) c_27_MoPt2.inp - OK ( 0.04 sec) c_27_PbCl2.inp - OK ( 0.04 sec) c_27_PtSn4.inp - OK ( 0.03 sec) c_27_ReSi2.inp - OK ( 0.03 sec) c_27_Sb2O3.inp - OK ( 0.05 sec) c_27_Sb2S3.inp - OK ( 0.04 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.03 sec) c_27_SSi2.inp - OK ( 0.03 sec) c_27_TiO2.inp - OK ( 0.08 sec) c_27_TiS2.inp - OK ( 0.04 sec) c_27_TlF.inp - OK ( 0.05 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.07 sec) c_28_CoU.inp - OK ( 0.06 sec) c_28_CuPt.inp - OK ( 0.04 sec) c_28_Ga4Ni.inp - OK ( 0.05 sec) c_28_NH3.inp - OK ( 0.07 sec) c_28_NiSSb.inp - OK ( 0.05 sec) c_29_Al12W.inp - OK ( 0.06 sec) c_29_aN2.inp - OK ( 0.05 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.11 sec) c_29_SC16.inp - OK ( 0.04 sec) c_29_skutterudite.inp - OK ( 0.05 sec) c_2_aPu.inp - OK ( 0.05 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.04 sec) c_31_aMn.inp - OK ( 0.09 sec) c_31_AsCu3S4.inp - OK ( 0.03 sec) c_31_C3Pu2.inp - OK ( 0.05 sec) c_31_cl16.inp - OK ( 0.03 sec) c_31_Cu5Zn8.inp - OK ( 0.07 sec) c_31_Fe4C.inp - OK ( 0.03 sec) c_31_MgAgAs.inp - OK ( 0.06 sec) c_31_MgSnCu4.inp - OK ( 0.07 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.04 sec) c_31_zincblende.inp - OK ( 0.04 sec) c_32_Ag2O.inp - OK ( 0.06 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-2020-08-04_20-04-32/tests/QS/regtest-sym-3 (155 of 263) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gapw-3 (163 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.12 sec) wat_freq_norot.inp 1736.710173 OK ( 0.10 sec) wat_freq_freeze.inp -37.593284 OK ( 0.07 sec) wat_mode_sel.inp - OK ( 0.09 sec) wat_mode_sel_range.inp - OK ( 0.09 sec) wat_md_vib_init.inp 165.644 OK ( 0.08 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.53 sec) N3dye_geoopt.inp 0.5616272352 OK ( 11.06 sec) N3dye_vib_bfgs.inp 1503.830179 OK ( 1.77 sec) N3dye_vib_bfgs2.inp 1721.151825 OK ( 0.71 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 0.79 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.76 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.27 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.76 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-5-vib (158 of 263) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sym-5 (164 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 8.18 sec) ch3.inp 2.83902801E+01 OK ( 4.69 sec) ch4-admm.inp -7.10694481E+00 OK ( 6.07 sec) h2o.inp 1.26297506E+01 OK ( 3.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hfx-stress (159 of 263) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ri-laplace-mp2 (165 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/LIBTEST test_01.inp - OK ( 5.33 sec) test_02.inp - OK ( 0.84 sec) test_pw.inp - OK ( 0.15 sec) test_pw_02.inp - OK ( 0.04 sec) test_pw_03.inp - OK ( 0.02 sec) test_pw_04.inp - OK ( 5.82 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 1.23 sec) test_cp_fm_gemm_02.inp - OK ( 1.02 sec) eig.inp - OK ( 0.03 sec) dbcsr_mm_blas.inp - OK ( 0.04 sec) dbcsr_multistack.inp - OK ( 0.15 sec) dbcsr_types.inp - OK ( 0.10 sec) dbcsr_blocks_01.inp 20978908949.261909 OK ( 0.21 sec) dbcsr_blocks_02.inp 21229174127.238155 OK ( 0.18 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.15 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.17 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.16 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.10 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.12 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.11 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.11 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.10 sec) dbcsr_io_1.inp - OK ( 0.06 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.57 sec) test_eri_mme_accuracy.inp - OK ( 0.68 sec) test_eri_mme_accuracy_longrange.inp - OK ( 0.88 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.77 sec) test_eri_mme_performance.inp - OK ( 1.79 sec) test_minimax.inp - OK ( 0.59 sec) test_shg_integrals_01.inp - OK ( 1.61 sec) test_shg_integrals_02.inp - OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/LIBTEST (157 of 263) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-pexsi (166 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287980 OK ( 4.30 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287980 OK ( 3.99 sec) CH3-BP-NONE.inp -7.36784986947986 OK ( 3.95 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172733 OK ( 4.38 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702656 OK ( 4.08 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348126 OK ( 6.60 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 4.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-admm-1 (160 of 263) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sym-1 (167 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gapw-3 CO.inp -113.27555193628872 OK ( 2.29 sec) CO_xastpxhh.inp -103.60211898340853 OK ( 6.18 sec) CO_xastpval.inp -113.27555193676110 OK ( 0.48 sec) CO_xastpxhh_loclist.inp -89.94440214359764 OK ( 1.13 sec) CO_xes_core1homo0.inp -112.77416154443722 OK ( 2.56 sec) CO_xes_core0.5.inp -103.51266887220289 OK ( 5.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gapw-3 (163 of 263) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-rpa-cubic-scaling (168 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.04 sec) c_17_rutile.inp - OK ( 0.06 sec) c_17_sCrFe.inp - OK ( 0.11 sec) c_17_SeTl.inp - OK ( 0.03 sec) c_17_Si2U3.inp - OK ( 0.04 sec) c_17_SiU3.inp - OK ( 0.05 sec) c_17_TCC.inp - OK ( 0.03 sec) c_17_ThH2.inp - OK ( 0.03 sec) c_17_V4Zn5.inp - OK ( 0.04 sec) c_17_zircon.inp - OK ( 0.07 sec) c_1_AsKSe2.inp - OK ( 0.03 sec) c_1_FeS2.inp - OK ( 0.03 sec) c_21_bainite.inp - OK ( 0.04 sec) c_21_bquartz.inp - OK ( 0.04 sec) c_21_CrSi2.inp - OK ( 0.04 sec) c_21_Mg2Ni.inp - OK ( 0.05 sec) c_22_Al5C3N.inp - OK ( 0.07 sec) c_22_bgraphite.inp - OK ( 0.02 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.04 sec) c_22_moissanite6.inp - OK ( 0.05 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.05 sec) c_23_Fe2P.inp - OK ( 0.04 sec) c_23_KAgCN2.inp - OK ( 0.07 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.04 sec) c_24_AlCCr2.inp - OK ( 0.06 sec) c_24_AlN3Ti4.inp - OK ( 0.06 sec) c_24_AsTi.inp - OK ( 0.04 sec) c_24_BNk.inp - OK ( 0.03 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 ( 0.04 sec) c_24_Ctb.inp - OK ( 0.04 sec) c_24_Cu2Te.inp - OK ( 0.03 sec) c_24_CuS.inp - OK ( 0.04 sec) c_24_graphite.inp - OK ( 0.05 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.04 sec) c_24_lavesC14.inp - OK ( 0.06 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 ( 0.05 sec) c_24_MoS2.inp - OK ( 0.03 sec) c_24_Na3As.inp - OK ( 0.04 sec) c_24_Ni3Sn.inp - OK ( 0.04 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.04 sec) c_24_W2B5.inp - OK ( 0.08 sec) c_25_AgAuSe.inp - OK ( 0.03 sec) c_25_AlPS4.inp - OK ( 0.03 sec) c_25_BaS3.inp - OK ( 0.04 sec) c_27_aIrV.inp - OK ( 0.02 sec) c_27_aNp.inp - OK ( 0.04 sec) c_27_aS.inp - OK ( 0.07 sec) c_27_aU.inp - OK ( 0.02 sec) c_27_bP.inp - OK ( 0.02 sec) c_27_C3Cr7.inp - OK ( 0.13 sec) c_27_CaCl2.inp - OK ( 0.03 sec) c_27_CaTiO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sym-2 (162 of 263) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-4-3 (169 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.14 sec) c_32_B6Cu.inp - OK ( 0.05 sec) c_32_BaHg11.inp - OK ( 0.08 sec) c_32_bcc.inp - OK ( 0.05 sec) c_32_bcristobalite.inp - OK ( 0.18 sec) c_32_Ca33Ge.inp - OK ( 0.11 sec) c_32_Ca7Ge.inp - OK ( 0.28 sec) c_32_causterite.inp - OK ( 0.08 sec) c_32_cferrite.inp - OK ( 0.60 sec) c_32_Cr23C6.inp - OK ( 0.31 sec) c_32_Cr3Si.inp - OK ( 0.04 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.18 sec) c_32_Cu3Au.inp - OK ( 0.05 sec) c_32_diamond.inp - OK ( 0.10 sec) c_32_F3W3C.inp - OK ( 0.20 sec) c_32_fcc.inp - OK ( 0.12 sec) c_32_ferrite.inp - OK ( 0.10 sec) c_32_fluorite.inp - OK ( 0.22 sec) c_32_Ga4Ni3.inp - OK ( 0.17 sec) c_32_hausterite.inp - OK ( 0.09 sec) c_32_Heusler.inp - OK ( 0.21 sec) c_32_hferrite16.inp - OK ( 0.09 sec) c_32_hferrite54.inp - OK ( 0.12 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 ( 0.16 sec) c_32_Pt3O4.inp - OK ( 0.05 sec) c_32_Sb2Tl7.inp - OK ( 0.09 sec) c_32_Si34.inp - OK ( 0.17 sec) c_32_Si46.inp - OK ( 0.11 sec) c_32_spinel.inp - OK ( 0.17 sec) c_32_UB12.inp - OK ( 0.15 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.02 sec) c_5_AgAuTe4.inp - OK ( 0.03 sec) c_5_AlCl3.inp - OK ( 0.03 sec) c_5_AsCu3S4.inp - OK ( 0.04 sec) c_5_aSe.inp - OK ( 0.07 sec) c_5_AsGa.inp - OK ( 0.02 sec) c_5_AsK3S4.inp - OK ( 0.04 sec) c_5_Au5Mn2.inp - OK ( 0.03 sec) c_5_AuTe2.inp - OK ( 0.04 sec) c_5_B2Pd5.inp - OK ( 0.04 sec) c_5_bSe.inp - OK ( 0.04 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.03 sec) c_5_CuO.inp - OK ( 0.03 sec) c_5_FeCaSi2O6.inp - OK ( 0.06 sec) c_5_GeS2.inp - OK ( 0.04 sec) c_5_HgBr2.inp - OK ( 0.02 sec) c_5_KClO3.inp - OK ( 0.04 sec) c_5_NiTi.inp - OK ( 0.03 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.18 sec) c_5_PdSn2.inp - OK ( 0.03 sec) c_5_Pu.inp - OK ( 0.03 sec) c_5_ZrO2.inp - OK ( 0.04 sec) c_7_AgZn.inp - OK ( 0.04 sec) c_7_BiI3.inp - OK ( 0.02 sec) c_7_cubane.inp - OK ( 0.06 sec) c_7_FeTiO3.inp - OK ( 0.04 sec) c_7_PdAl.inp - OK ( 0.07 sec) c_8_AlF3.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sym-4 (161 of 263) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-1-2 (170 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 3.52 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 3.92 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 4.32 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 5.22 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 6.71 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005354294 OK ( 5.45 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644217936 OK ( 4.40 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 10.78 sec) G0W0_OH_PBE.inp 11.80 OK ( 6.47 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 2.27 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 6.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gw-cubic (152 of 263) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-1-3 (171 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920481803 OK ( 4.32 sec) RI_laplace_MP2_CH3.inp -7.261764758834421 OK ( 5.50 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732492918 OK ( 5.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ri-laplace-mp2 (165 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-rtp-2 (172 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.04 sec) c_8_Fe2P.inp - OK ( 0.04 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.03 sec) c_9_LiNbO3.inp - OK ( 0.04 sec) c_9_moissanite.inp - OK ( 0.04 sec) c_9_NiS.inp - OK ( 0.02 sec) c_s24_CrCl3.inp - OK ( 0.05 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.02 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.01 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.01 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 ( 0.01 sec) G_C7h.inp - OK ( 0.01 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.02 sec) G_C8.inp - OK ( 0.02 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.01 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.01 sec) G_D2.inp - OK ( 0.01 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.01 sec) G_D3.inp - OK ( 0.01 sec) G_D4d.inp - OK ( 0.01 sec) G_D4h.inp - OK ( 0.01 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.01 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.01 sec) G_D7d.inp - OK ( 0.01 sec) G_D7h.inp - OK ( 0.01 sec) G_D7.inp - OK ( 0.01 sec) G_D8d.inp - OK ( 0.01 sec) G_D8h.inp - OK ( 0.01 sec) G_D8.inp - OK ( 0.01 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.04 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.01 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.01 sec) G_S6.inp - OK ( 0.01 sec) G_S8.inp - OK ( 0.01 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.01 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sym-5 (164 of 263) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-6-3 (173 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615062 OK ( 1.15 sec) HeH-cdft-newton-fd1.inp -2.432124885965886 OK ( 3.77 sec) HeH-cdft-md-newton-1-1.inp -2.438122049453439 OK ( 2.48 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661486747 OK ( 2.42 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661486747 OK ( 2.48 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301833 OK ( 3.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-4-3 (169 of 263) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-15 (174 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.05 sec) c_10_Al3Ni2.inp - OK ( 0.03 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.03 sec) c_10_bB.inp - OK ( 0.33 sec) c_10_Bi2Te3.inp - OK ( 0.02 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.03 sec) c_10_caswellsiverite.inp - OK ( 0.04 sec) c_10_Fe7W6.inp - OK ( 0.05 sec) c_10_H3Ho.inp - OK ( 0.05 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.04 sec) c_10_Mo2B5.inp - OK ( 0.04 sec) c_10_omega.inp - OK ( 0.02 sec) c_10_WC.inp - OK ( 0.03 sec) c_12_Al2CdS4.inp - OK ( 0.03 sec) c_12_BPO4.inp - OK ( 0.04 sec) c_13_MoNi4.inp - OK ( 0.04 sec) c_13_PdS.inp - OK ( 0.03 sec) c_13_Te4Ti5.inp - OK ( 0.03 sec) c_14_cristaobalite.inp - OK ( 0.03 sec) c_14_keatite.inp - OK ( 0.07 sec) c_14_ST12.inp - OK ( 0.04 sec) c_15_BaS3.inp - OK ( 0.02 sec) c_15_chalcopyrite.inp - OK ( 0.03 sec) c_15_PZT.inp - OK ( 0.02 sec) c_15_stannite.inp - OK ( 0.04 sec) c_17_Al2Cu.inp - OK ( 0.04 sec) c_17_Al3Ti.inp - OK ( 0.04 sec) c_17_Al3Zr.inp - OK ( 0.05 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.05 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.05 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.18 sec) c_17_bBeO.inp - OK ( 0.05 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.05 sec) c_17_bSn.inp - OK ( 0.04 sec) c_17_bU.inp - OK ( 0.07 sec) c_17_Cu2Sb.inp - OK ( 0.04 sec) c_17_CuTi3.inp - OK ( 0.03 sec) c_17_Ga2Hf.inp - OK ( 0.05 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.04 sec) c_17_In2S3.inp - OK ( 0.08 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.04 sec) c_17_Mn12Th.inp - OK ( 0.06 sec) c_17_Mn3O4.inp - OK ( 0.05 sec) c_17_MoB.inp - OK ( 0.04 sec) c_17_MoSi2.inp - OK ( 0.03 sec) c_17_N2.inp - OK ( 0.05 sec) c_17_NbNi8.inp - OK ( 0.05 sec) c_17_NbP.inp - OK ( 0.04 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sym-1 (167 of 263) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hybrid-2 (175 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137071079 OK ( 2.78 sec) si8_lsd_broy_wc_list.inp 992.1693045618 OK ( 2.67 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823708 OK ( 2.77 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 2.55 sec) c8_kerker.inp -44.11857062837846 OK ( 0.61 sec) c8_pmix.inp -43.56688833744339 OK ( 0.67 sec) c8_pmix_gapw.inp -41.11266625407828 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-6-3 (173 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dm-ls-scf-2 (176 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 0.54 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 0.51 sec) water_3_dist.inp -0.146090953012E-03 OK ( 0.57 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.19 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 0.54 sec) ethene.inp 0.300193181240E-02 OK ( 0.37 sec) butane.inp 0.465913117368E-01 OK ( 0.75 sec) deca_ala.inp -0.103615090453E+01 OK ( 1.86 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.26 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.47 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.41 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.24 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.22 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.27 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.25 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.11 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.25 sec) h2po4.inp -0.793833783008E+01 OK ( 0.41 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.19 sec) multi_frag.inp -0.417322869047E+01 OK ( 2.63 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 1.87 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.11 sec) water_intern.inp 0.326709021725E-02 OK ( 0.09 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.12 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.10 sec) h2.inp 0.0031286159 OK ( 0.02 sec) h2_parse.inp 0.0031286159 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-1-2 (170 of 263) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-4-2 (177 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 0.88 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.53 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 0.94 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.80 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.87 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 0.95 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.52 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 0.91 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.42 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.35 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 1.89 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 1.62 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 1.65 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 0.86 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701469276 OK ( 3.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-rtp-2 (172 of 263) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/DFTB/regtest-nonscc (178 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.31 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.44 sec) H+.inp 0.016349647995117 OK ( 0.24 sec) ef.inp 0.000237442973528 OK ( 0.01 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.18 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.08 sec) multipole_charge.inp -15.287642442896628 OK ( 0.03 sec) multipole_charge_check.inp -15.287641646632423 OK ( 0.03 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.01 sec) multipole_zero.inp 0.113890035603410 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.75 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.32 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.22 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717490 OK ( 2.55 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.69 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.70 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 2.64 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104959 OK ( 2.60 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.17 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.01 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-1-3 (171 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-2 (179 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733577341145 OK ( 7.71 sec) test_pexsi.inp -103.006481136743020 OK ( 4.35 sec) test_entropic_pexsi.inp -31.161826985209963 OK ( 11.19 sec) rho_mixing_pexsi.inp -43.839713739186287 OK ( 19.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-pexsi (166 of 263) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest-4 (180 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581141 OK ( 1.96 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728217 OK ( 2.75 sec) CH3-hybrid-handh-lsd.inp -39.50416074421292 OK ( 2.50 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535482 OK ( 2.31 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303132 OK ( 2.59 sec) NE-hybrid-HSE03-lda.inp -128.91384797313987 OK ( 2.26 sec) NE-hybrid-HSE06-lda.inp -128.80112152310471 OK ( 2.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hybrid-2 (175 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nmr-5 (181 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615062 OK ( 1.29 sec) HeH-cdft-newton-fd1backward.inp -2.80099141213755 OK ( 1.08 sec) HeH-cdft-newton-fd2.inp -2.71319829299563 OK ( 1.36 sec) HeH-cdft-newton-fd1central.inp -2.76357657100047 OK ( 1.39 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852636876569 OK ( 3.47 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516505 OK ( 0.84 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831969473 OK ( 4.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-4-2 (177 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-shell-pol (182 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 0.37 sec) ace_ala_nme_pm6_01.inp -67.527159993652731 OK ( 1.16 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 1.27 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 1.21 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 0.82 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 0.82 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 0.81 sec) ace_ala_nme_pm6_07.inp -67.527159822622707 OK ( 1.21 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 1.29 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 1.17 sec) ace_ala_nme_pm6_10.inp -67.527164714464789 OK ( 0.90 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 0.87 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 0.91 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.23 sec) H2O-32-dftb-ls-5.inp -65.156508922082011 OK ( 0.33 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dm-ls-scf-2 (176 of 263) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-stress (183 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.06 sec) ch2o-2.inp -5.82159061359820 OK ( 0.18 sec) ch2o-3.inp -5.81373413468792 OK ( 0.16 sec) ch2o-r.inp -5.81373413468792 OK ( 0.14 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.04 sec) h2-3.inp -0.70875565358819 OK ( 0.03 sec) h2-4.inp -0.71042952969308 OK ( 0.11 sec) h2o-32_1.inp -131.08636939008781 OK ( 0.48 sec) h2o-32_2.inp -131.07999691054360 OK ( 0.48 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.35 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.13 sec) MoS.inp -2.99616182900092 OK ( 0.25 sec) n2.inp -4.86560729572791 OK ( 0.77 sec) s2.inp -4.83731808711857 OK ( 0.20 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.07 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.24 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 0.51 sec) co2_1.inp -8.55586246566686 OK ( 0.07 sec) co2_2.inp -8.55586246566686 OK ( 0.09 sec) co2_3.inp -8.55586246566686 OK ( 0.05 sec) si_kp1.inp -10.06358203475392 OK ( 0.86 sec) si_kp2.inp - OK ( 5.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/DFTB/regtest-nonscc (178 of 263) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hirshfeld (184 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.21 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.26 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.26 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.06 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.09 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.08 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.07 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.06 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.19 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.09 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.40 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.09 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.11 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.21 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.44 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.42 sec) sod.inp 0.119421504330E+02 OK ( 0.23 sec) sod2.inp 0.119421504330E+02 OK ( 0.23 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 ( 1.22 sec) H2O-ST_debug.inp 0.0000019782 OK ( 2.37 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.29 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.33 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 2.07 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 2.02 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-2 (179 of 263) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-image (185 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.36 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.28 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.30 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.27 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.30 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.37 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.35 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.30 sec) fixed_points.inp 17.200199874623529 OK ( 0.02 sec) mtd_test0.inp -0.752844452904E-02 OK ( 5.22 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 5.63 sec) mtd_test0_cuthill.inp -0.876148635064E-02 OK ( 6.11 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 5.89 sec) mtd_test0_cuthillslow.inp -0.980794744893E-02 OK ( 5.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-15 (174 of 263) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/NEB/regtest-4 (186 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429512077 OK ( 6.88 sec) input_shell.inp -178.836492433075165 OK ( 6.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-shell-pol (182 of 263) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-meta (187 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432163E-02 OK ( 1.56 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 2.46 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 2.13 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 4.06 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-stress (183 of 263) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mp2-2 (188 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest-4 4ring1.inp -596.99320503223362 OK ( 2.10 sec) 4ring2.inp -596.99253739407061 OK ( 2.39 sec) 5ring1.inp -747.21035426295498 OK ( 2.60 sec) 5ring2.inp -747.21035426295532 OK ( 2.56 sec) 5ring3.inp -747.20965558444925 OK ( 2.24 sec) 6ring1.inp -896.90110401255515 OK ( 2.00 sec) 6ring2.inp -896.90118006226976 OK ( 2.17 sec) 6ring3.inp -896.90058084917337 OK ( 2.18 sec) 6ring4.inp -896.90057395783026 OK ( 1.88 sec) 6ring5.inp -896.90289382793185 OK ( 2.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest-4 (180 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ot-refine-2 (189 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.14 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.39 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.86 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 6.25 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 5.30 sec) o2-gapw-uks-4.inp 0.766186E+03 OK ( 3.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nmr-5 (181 of 263) done in 26.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 0.35 sec) htest_2.inp -17.14603641519600 OK ( 0.33 sec) htest_3.inp -17.14603641519600 OK ( 0.41 sec) htest_4.inp -17.14603641519600 OK ( 0.35 sec) htest_5.inp -17.14603641519600 OK ( 0.35 sec) htest_6.inp -17.14603641519600 OK ( 0.54 sec) htest_7.inp -17.13771713041178 OK ( 0.39 sec) htest_8.inp -17.13771713041178 OK ( 0.44 sec) htest_9.inp -17.13771713041178 OK ( 0.61 sec) hlsd_1.inp -16.81101156813312 OK ( 0.53 sec) hlsd_2.inp -16.81101156813312 OK ( 0.89 sec) hlsd_3.inp -16.81101156813312 OK ( 0.53 sec) hlsd_4.inp -16.81101156813312 OK ( 0.51 sec) hlsd_5.inp -16.81101156813312 OK ( 0.69 sec) hlsd_6.inp -16.80070757658133 OK ( 0.57 sec) hlsd_7.inp -16.80070757658133 OK ( 0.66 sec) hlsd_8.inp -16.80070757658133 OK ( 0.95 sec) hlsd_9.inp -16.80070757658133 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hirshfeld (184 of 263) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-2-1 (190 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dft-vdw-corr-1 (191 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976306 OK ( 2.85 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976323 OK ( 2.89 sec) Cu-H2-qmmm-image-2.inp -1.15440438005042 OK ( 2.61 sec) Cu-H2-qmmm-image-3.inp -1.11673069976336 OK ( 4.26 sec) Cu-H2-qmmm-image-4.inp -1.11520145054552 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-image (185 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/DFTB/regtest (192 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260898 OK ( 1.98 sec) 2gly_IT-NEB-CV.inp -1.78745287527166 OK ( 3.15 sec) 2gly_IT-NEB-CV-res.inp -1.79824935450617 OK ( 1.18 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294850498 OK ( 4.46 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84451831340061 OK ( 3.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/NEB/regtest-4 (186 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/xTB/regtest (193 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 11.72 sec) acid_water_meta.inp -79.84585655597013 OK ( 2.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-meta (187 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-9 (194 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612490504 OK ( 9.07 sec) H2O-02.inp -17.157097357548068 OK ( 7.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mp2-2 (188 of 263) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-gapw (195 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 3.05 sec) H2-vib_tc.inp -5.75138548 OK ( 3.04 sec) H2O-2.inp -17.14619644944912 OK ( 0.69 sec) H2O-3.inp -17.14553123442894 OK ( 0.72 sec) H2O-4.inp -17.14677584577025 OK ( 0.73 sec) ZrO.inp -62.20520122490134 OK ( 0.50 sec) Ar-12.inp -21.04251999575906 OK ( 0.61 sec) Ar-13.inp -21.12624107439710 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-2-1 (190 of 263) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-4-1 (196 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669215 OK ( 0.24 sec) h2o_ot_chol_diis_1.inp -17.13847256795213 OK ( 0.24 sec) h2o_ot_lwdn_1.inp -17.09607220197870 OK ( 0.25 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 0.27 sec) o2_ot_chol_1.inp -31.70785812512972 OK ( 0.35 sec) o2_ot_chol_diis_1.inp -31.82229826058683 OK ( 0.35 sec) o2_ot_lwdn_1.inp -31.70373819277847 OK ( 0.36 sec) o2_ot_lwdn_diis_1.inp -31.81621403029155 OK ( 0.37 sec) h2o_ot_precond_2.inp -15.99989407904089 OK ( 0.12 sec) h2o_ot_precond_3.inp -15.99989407904089 OK ( 0.14 sec) h2o_ot_precond_5.inp -15.99918948167220 OK ( 0.20 sec) h2o_ot_precond_6.inp -15.99918948167220 OK ( 0.15 sec) h2o_ot_precond_7.inp -15.97103079420188 OK ( 0.16 sec) h2o_ot_precond_8.inp -15.97103079420189 OK ( 0.14 sec) h2o_ot_precond_10.inp -16.03148125390910 OK ( 0.16 sec) h2o_ot_precond_11.inp -16.03148125390910 OK ( 0.15 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 0.20 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.21 sec) no_ot_precond_5.inp -24.52785846600640 OK ( 0.24 sec) no_ot_precond_6.inp -24.52785846600640 OK ( 0.21 sec) no_ot_precond_7.inp -24.50843741735972 OK ( 0.21 sec) no_ot_precond_8.inp -24.50843741735971 OK ( 0.28 sec) no_ot_precond_10.inp -24.51330398781535 OK ( 0.23 sec) no_ot_precond_11.inp -24.51330398781535 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ot-refine-2 (189 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-4 (197 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052112941 OK ( 1.65 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.23 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.07 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.07 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.24 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.28 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.16 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.28 sec) dftd3src1.inp -0.02610167828267 OK ( 2.76 sec) dftd3src2.inp -0.01190472610032 OK ( 5.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dft-vdw-corr-1 (191 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/TMC/regtest (198 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.11 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.11 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.10 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.12 sec) epc_1.inp -4.07357205844602 OK ( 0.13 sec) epc_2.inp -4.07355023693330 OK ( 0.09 sec) epc_3.inp -4.10500910796087 OK ( 0.11 sec) epc_4.inp -4.07358020377115 OK ( 0.18 sec) fdeb_1.inp - OK ( 1.18 sec) fdeb_2.inp - OK ( 1.19 sec) fdeb_3.inp - OK ( 1.22 sec) fdeb_4.inp - OK ( 1.49 sec) fdeb_5.inp - OK ( 1.16 sec) fdeb_6.inp - OK ( 1.47 sec) fdeb_7.inp - OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/DFTB/regtest (192 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-1-1 (199 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846593061 OK ( 3.89 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104846886018 OK ( 3.91 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957457085 OK ( 2.52 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935900223 OK ( 2.08 sec) Cubic_RPA_CH3.inp -7.414901056475783 OK ( 4.75 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386948878 OK ( 3.43 sec) RPA_kpoints_H2O.inp -17.384612021187795 OK ( 20.11 sec) RPA_kpoints_H2O_batched.inp -17.384612021187795 OK ( 38.91 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520785 OK ( 9.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-rpa-cubic-scaling (168 of 263) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-chi-1 (200 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.24 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.20 sec) wdimmc_scc.inp -5.76659939309739 OK ( 0.24 sec) wdimmc_nonscc.inp -5.76659939309739 OK ( 0.23 sec) epc_1.inp -5.77019903377016 OK ( 0.24 sec) epc_2.inp -5.77017237051011 OK ( 0.16 sec) epc_3.inp -5.77019903377016 OK ( 0.27 sec) epc_4.inp -5.77021119370205 OK ( 0.25 sec) fdeb_1.inp - OK ( 1.31 sec) fdeb_2.inp - OK ( 1.28 sec) fdeb_3.inp - OK ( 1.34 sec) fdeb_4.inp - OK ( 1.62 sec) fdeb_5.inp - OK ( 1.27 sec) fdeb_6.inp - OK ( 1.50 sec) fdeb_7.inp - OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/xTB/regtest (193 of 263) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-14 (201 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728815 OK ( 1.47 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 1.74 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475110 OK ( 5.39 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 4.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-gapw (195 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-10 (202 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566768 OK ( 9.75 sec) C2H4_GRRM.inp -13.92453880694734 OK ( 0.31 sec) h2o_GRRM.inp 1465.664690 OK ( 1.96 sec) C2H4_frozen_GRRM.inp -13.92453880694734 OK ( 0.28 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 1.16 sec) C2H4_SCINE.inp -13.13721155240709 OK ( 0.45 sec) h2o_SCINE.inp 1465.664690 OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gpw-9 (194 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ot-refine (203 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615062 OK ( 1.25 sec) HeH-cdft-secant.inp -2.43380161366971 OK ( 1.72 sec) HeH-cdft-broyden-bt1.inp -2.43247404298204 OK ( 2.79 sec) HeH-cdft-broyden-bt2.inp -2.43226496743117 OK ( 2.66 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788891746 OK ( 1.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-4-1 (196 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-1 (204 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.01 sec) TMC_1pot_H2ONH4.inp 0.20328768924022111 OK ( 0.10 sec) TMC_prot_reorder.inp 4.7761910846989579 OK ( 0.51 sec) TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.20 sec) TMC_PT.inp 0.55029051152245523 OK ( 0.13 sec) TMC_NPT.inp 4.4183527090890529 OK ( 0.21 sec) TMC_NPT_2pot.inp 4.7682876287347993 OK ( 0.51 sec) TMC_NPT_2pot_2.inp 4.7658426157334599 OK ( 0.54 sec) TMC_NPT_2pot_PT.inp 4.7855708318741748 OK ( 0.28 sec) TMC_sub_box.inp - OK ( 0.48 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.08 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/TMC/regtest (198 of 263) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/SE/regtest_2 (205 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 1.79 sec) crys_per_qmmm_anal.inp -0.03306937253965 OK ( 1.58 sec) crys_per_qmmm_spln.inp -0.03306936689287 OK ( 1.87 sec) crys_per_qmmm_none.inp -0.08375440741159 OK ( 0.98 sec) acn-qmmm-re.inp -14.78512402428174 OK ( 0.59 sec) acn-conn-1.inp -291.98859131219700 OK ( 1.77 sec) wat_nacl.inp -16.691503876247435 OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-4 (197 of 263) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mp2-1 (206 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/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 ( 0.06 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.07 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 ( 0.05 sec) gmax.inp -0.108299222629E+01 OK ( 0.08 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.12 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.83 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.86 sec) argon.inp -0.211229963864E+00 OK ( 0.68 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.67 sec) water_1.inp 0.374760458659E-02 OK ( 1.00 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.14 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.12 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.11 sec) water_2.inp 0.268336530288E-02 OK ( 0.88 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-1-1 (199 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gapw-2 (207 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 0.59 sec) h2o_ot_refine_2.inp -17.09533893327905 OK ( 0.55 sec) h2o_ot_refine_diis_1.inp -17.16034285286429 OK ( 0.61 sec) h2o_ot_refine_diis_2.inp -17.13286784415028 OK ( 0.58 sec) o2_ot_refine_1.inp -31.50322326962598 OK ( 0.94 sec) o2_ot_refine_2.inp -31.29867256671331 OK ( 0.91 sec) o2_ot_refine_diis_1.inp -31.68975974949757 OK ( 1.04 sec) o2_ot_refine_diis_2.inp -31.26277230138910 OK ( 0.95 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 0.78 sec) o2_ot_refine_roks.inp -31.23722653728789 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ot-refine (203 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-2-erf (208 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668620 OK ( 1.30 sec) water-cdft-1.inp 7.980507208154 OK ( 0.35 sec) water-cdft-2.inp 7.980507208154 OK ( 0.34 sec) water-cdft-3.inp 7.980507208154 OK ( 0.32 sec) water-cdft-4.inp 7.980507208154 OK ( 0.38 sec) water-cdft-5.inp 7.980507208154 OK ( 0.41 sec) water-cdft-6.inp 7.980507208154 OK ( 0.38 sec) water-cdft-9.inp 9.993315307080 OK ( 3.50 sec) water-cdft-7.inp 7.895327942825 OK ( 0.31 sec) water-cdft-8.inp 7.980463707323 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-1 (204 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-md-lgvregion (209 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.73 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.91 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.78 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.93 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.81 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 1.12 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.04 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.01 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.02 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 ( 0.05 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.02 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 ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-14 (201 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-2-swave (210 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235008431 OK ( 4.84 sec) Li.inp -7.442887463667493 OK ( 6.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mp2-1 (206 of 263) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-8 (211 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.68 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.78 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.80 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.74 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.45 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.69 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.58 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.71 sec) Si_tersoff_qmmm.inp -3418.06809308957509 OK ( 3.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/SE/regtest_2 (205 of 263) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-2 (212 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.17 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.22 sec) O2-uks-chi-gpw-1.inp 0.102375E+03 OK ( 5.19 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 5.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-chi-1 (200 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-almo-eda (213 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.13 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.17 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.10 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.17 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.23 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.13 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.57 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.48 sec) nh3-meta-2.inp 0.646119453297E-02 OK ( 0.62 sec) nh3-meta-3.inp 0.256487807804E-02 OK ( 0.62 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.09 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.19 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.33 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.16 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.81 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.72 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-10 (202 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-gauss (214 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 0.84 sec) NO2-ROKS.inp -203.77833570926907 OK ( 1.79 sec) C-levelshift.inp -37.44694658478260 OK ( 0.95 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 2.83 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-gapw-2 (207 of 263) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest-3-3 (215 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073054587 OK ( 7.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-almo-eda (213 of 263) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-epr-2 (216 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030280 OK ( 0.90 sec) langevin_regions-2.inp -34.29678091855338 OK ( 0.88 sec) langevin_regions-3.inp -34.28350497030279 OK ( 1.00 sec) langevin_regions-4.inp -34.28727330166177 OK ( 1.07 sec) langevin_regions-5.inp -34.36743843099627 OK ( 1.57 sec) langevin_regions-6.inp -34.36335813031131 OK ( 1.53 sec) langevin_regions-7.inp -34.37404120268302 OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-md-lgvregion (209 of 263) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ot-1-vib (217 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615062 OK ( 1.16 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.42 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.45 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.30 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.41 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.28 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.37 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.39 sec) HeH-cdft-5.inp 0.1451730892983 OK ( 0.61 sec) HeH-cdft-6.inp 0.1451730892976 OK ( 0.63 sec) HeH-cdft-7.inp 0.1451730892976 OK ( 0.58 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.28 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-2 (212 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-elpa-qr (218 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 1.69 sec) G87_2.inp -0.145433971013E+01 OK ( 1.81 sec) G96.inp -0.136974966200E+01 OK ( 1.93 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 1.81 sec) water.inp -0.217671791223E-04 OK ( 0.84 sec) water_vel.inp 0.326955141887E-03 OK ( 0.99 sec) water_2.inp 0.210987116850E-02 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-8 (211 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-all-electron (219 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.02 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.02 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-gauss (214 of 263) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hybrid-1 (220 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644795369 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061194752 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560860537 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633004 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229219 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696652391 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682583390 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166177299 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069124780 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474163768 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554065 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023092268 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456137751 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018772545 OK ( 1.89 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925145249 OK ( 1.77 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718380872 OK ( 2.09 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630215 OK ( 2.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-2-erf (208 of 263) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/FARMING/regtest-1 (221 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521129396 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408328613 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429053 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743867 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860732480 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723141 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951300649 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786989874 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967973300 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135887319 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144759367 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635715765 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531198 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103490553 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616097 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601244 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462798298 OK ( 5.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-2-swave (210 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/TMC/regtest_ana_post_proc (222 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881213 OK ( 1.89 sec) wfn_ex2.inp -636.12635360967465 OK ( 1.68 sec) wfn_ex3.inp -636.12635356502642 OK ( 1.81 sec) wfn_ex4.inp -636.12635359100182 OK ( 2.08 sec) H2O-4.inp -636.04298707892735 OK ( 3.44 sec) LiH.inp 1.045281E+01 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest-3-3 (215 of 263) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/FE/regtest-1 (223 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.18 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 1.60 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 3.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-all-electron (219 of 263) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-9 (224 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519604 OK ( 2.59 sec) si128-elpa-qr.inp 0.24150048519604 OK ( 2.40 sec) si128-elpa-qr-unsafe.inp 0.24150048519604 OK ( 2.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-elpa-qr (218 of 263) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ot-refine-3 (225 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088572 OK ( 1.72 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104153 OK ( 1.81 sec) H2O-hybrid-pbe0.inp -76.31995335312668 OK ( 1.98 sec) H2O-hybrid-b3lyp.inp -76.37338940401852 OK ( 2.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hybrid-1 (220 of 263) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.30 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.07 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.07 sec) TMC_ana_dip_cl.inp - OK ( 0.05 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.06 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.09 sec) TMC_ana_extend_trajectory.inp - OK ( 0.31 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/TMC/regtest_ana_post_proc (222 of 263) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-11 (226 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-as (227 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.89 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.28 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-epr-2 (216 of 263) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-rtp-1 (228 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.86 sec) farming-2.inp - OK ( 0.69 sec) farming-3.inp - OK ( 0.41 sec) farming-4.inp - OK ( 0.75 sec) farming-5.inp - OK ( 0.91 sec) farming-6.inp - OK ( 0.41 sec) farming-7.inp - OK ( 0.60 sec) farming-8.inp - OK ( 0.65 sec) farming-9.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/FARMING/regtest-1 (221 of 263) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-13 (229 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 2.34 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 2.36 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/FE/regtest-1 (223 of 263) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nmr-3 (230 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.35 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.17 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.27 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.21 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.25 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-9 (224 of 263) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/NEB/regtest-2 (231 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-as h2o.inp -17.12434837130649 OK ( 1.16 sec) be.inp -14.49107600944466 OK ( 5.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-as (227 of 263) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-3-1 (232 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.05 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.01 sec) vib-mixed.inp 2160.693948 OK ( 3.03 sec) dip-mixed.inp -17.248506334913031 OK ( 0.78 sec) vib-int-mixed.inp 2284.489403 OK ( 11.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ot-1-vib (217 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mom-1 (233 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683762 OK ( 0.37 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683762 OK ( 0.38 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232681 OK ( 0.64 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232666 OK ( 0.58 sec) h2o_ot_refine_3.inp -17.08884672065212 OK ( 0.26 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.24 sec) o2_ot_refine_3.inp -31.60858514413143 OK ( 0.40 sec) o2_ot_refine_4.inp -31.58768162895719 OK ( 0.34 sec) h2o_ot_precond_1.inp -16.05766867329443 OK ( 0.16 sec) h2o_ot_precond_2.inp -16.06790080254975 OK ( 0.13 sec) h2o_ot_precond_3.inp -16.02559849783371 OK ( 0.18 sec) h2o_ot_precond_4.inp -15.85782186391533 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ot-refine-3 (225 of 263) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/NEB/regtest-1 (234 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.17 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.19 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.16 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.18 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.19 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.25 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.20 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.21 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.19 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-11 (226 of 263) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-pao-3 (235 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564981 OK ( 1.22 sec) H2plus-rtp-1.inp -0.52809706564981 OK ( 0.62 sec) H2-rtp.inp -0.90223968349591 OK ( 0.93 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.12 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.80 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-rtp-1 (228 of 263) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/optimize_input/regtest-1 (236 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/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-2020-08-04_20-04-32/tests/Fist/regtest-13 (229 of 263) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-spin-spin-1 (237 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153343 OK ( 0.54 sec) He_pao_initguess_exp.inp -2.888972913350785 OK ( 0.32 sec) He_pao_initguess_fock.inp -2.888972913350785 OK ( 0.32 sec) He_pao_initguess_rotinv.inp -2.888972913350785 OK ( 0.34 sec) He_pao_initguess_gth.inp -2.888972913350785 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-pao-3 (235 of 263) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-properties/resp (238 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760514E+03 OK ( 0.40 sec) driver-restart.inp 0.1076965059321574E+03 OK ( 0.73 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/optimize_input/regtest-1 (236 of 263) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nmr-2 (239 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775338 OK ( 0.92 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 0.78 sec) 2gly_EB-NEB.inp 49.27319370383506 OK ( 0.90 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/NEB/regtest-1 (234 of 263) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest-3-1 (240 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615062 OK ( 1.09 sec) HeH-cdft-state-1.inp 0.048406444567 OK ( 1.46 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 1.65 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573505 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-cdft-3-1 (232 of 263) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-field (241 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418273 OK ( 0.52 sec) h2o_pbe_mom_s1.inp -16.95846444426298 OK ( 0.53 sec) h2o_pbe_mom_s2.inp -16.85959056543651 OK ( 0.59 sec) h2o_pbe_mom_s3.inp -16.81975343065704 OK ( 0.53 sec) h2o_pbe_t1.inp -16.96729857610812 OK ( 0.68 sec) h2o_pbe_mom_t2.inp -16.87080862224983 OK ( 0.58 sec) h2o_pbe_mom_t3.inp -16.82720533371021 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-mom-1 (233 of 263) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 3.97 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.11 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nmr-3 (230 of 263) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/FE/regtest-3 (242 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-optbas (243 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 0.95 sec) 2gly_DIIS-NEB.inp -2.62726002521102 OK ( 0.98 sec) 2gly_DIIS-SD-NEB.inp -0.92697352471836 OK ( 0.59 sec) 2gly_DIIS-SD-2.inp -1.06490775360935 OK ( 0.87 sec) 2gly_DIIS-DNEB.inp -1.91989337360658 OK ( 0.86 sec) 2gly_DIIS-SM.inp 1.75820641299356 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/NEB/regtest-2 (231 of 263) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-elpa (244 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-elpa H2O-6.inp -17.14603641519600 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-elpa (244 of 263) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-linearscaling (245 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-field efield.inp - OK ( 0.12 sec) dfield.inp - OK ( 0.07 sec) efield_md.inp 0.374760458659E-02 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-field (241 of 263) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SWARM/regtest-glbopt-1 (246 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.22 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.16 sec) H2.inp -0.037305167769230 OK ( 0.08 sec) H2O-MNDO.inp -12.913048351744974 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SE/regtest-3-1 (240 of 263) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/TAMC/regtest (247 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.70 sec) ch4-gapw-issc-2.inp 0.1124132863261978E+01 OK ( 0.79 sec) no-gapw-issc-1.inp 0.2411285287373632E+03 OK ( 0.94 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.35 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.71 sec) he-polar-1.inp 0.136258E+02 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-spin-spin-1 (237 of 263) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS (248 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.39 sec) CH3OH_periodic.inp 2.456029 OK ( 0.34 sec) graphite.inp -1.073313 OK ( 1.17 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.32 sec) graphite_REPEAT.inp 0.006058 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-properties/resp (238 of 263) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/NEB/regtest-3 (249 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 1.62 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/FE/regtest-3 (242 of 263) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.38 sec) w3-filter.inp -51.14051793254021 OK ( 0.71 sec) w3-filter-2.inp -78.30555080313957 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-linearscaling (245 of 263) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-lsroks (250 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-lrigpw (251 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845328 OK ( 0.85 sec) opt-1.inp -.46916008E+03 OK ( 2.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-optbas (243 of 263) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/FE/regtest-2 (252 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 4.81 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nmr-2 (239 of 263) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-fftw (253 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097638 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QMMM/QS/regtest-lrigpw (251 of 263) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-quip (254 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.70 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/NEB/regtest-3 (249 of 263) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/TAMC/regtest dimer.inp -31.336010758389559 OK ( 3.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/TAMC/regtest (247 of 263) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-lsroks O2.inp -31.43642997434283 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-lsroks (250 of 263) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/ATOM/regtest-libxc (255 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-plumed2 (256 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983684 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-fftw (253 of 263) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-quip (254 of 263) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sto (257 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ri-laplace-mp2-cubic (258 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dm-ls-scf-4 (259 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/FE/regtest-2 (252 of 263) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-almo-trustr (260 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-plumed2 (256 of 263) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/ATOM/regtest-libxc (255 of 263) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nlmo (261 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS C.inp -5.33863059845550 OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS (248 of 263) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hfx-ri (262 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-gal19 (263 of 263) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.32 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.25 sec) LJ10_mincrawl_1.inp -0.28422263E-01 OK ( 4.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/SWARM/regtest-glbopt-1 (246 of 263) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171452 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/Fist/regtest-gal19 (263 of 263) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sto H2O_t1.inp -75.65968909945110 OK ( 2.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-sto (257 of 263) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 6.63 sec) Si-nlmos.inp 118.5296581662 OK ( 5.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-nlmo (261 of 263) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705911045 OK ( 0.51 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705911045 OK ( 0.62 sec) H2O-dft-ls-PROOT3.inp -17.031737715858672 OK ( 0.58 sec) H2O-dft-ls-PROOT4.inp -17.031737702676619 OK ( 0.49 sec) H2O-dft-ls-PROOT5.inp -17.031737600350894 OK ( 0.53 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154914 OK ( 0.48 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154910 OK ( 0.47 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154914 OK ( 0.44 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154839 OK ( 0.50 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706161348 OK ( 0.47 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705911041 OK ( 0.48 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705911045 OK ( 0.56 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154910 OK ( 0.47 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154914 OK ( 0.45 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154914 OK ( 0.43 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154914 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-dm-ls-scf-4 (259 of 263) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086718320 OK ( 5.39 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944181 OK ( 6.20 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944179 OK ( 5.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-ri-laplace-mp2-cubic (258 of 263) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725781762 OK ( 4.80 sec) FHchain-dogleg.inp -99.282984855903308 OK ( 15.03 sec) water-ionic-md-cauchy.inp -33.942337065602494 OK ( 2.42 sec) ice-block-diag-trustr.inp -137.557304501041529 OK ( 7.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-almo-trustr (260 of 263) done in 32.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524357030 OK ( 2.33 sec) H2O-hfx-identity.inp -75.70775582869072 OK ( 3.00 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303462123 OK ( 6.28 sec) H2O-hybrid-b3lyp.inp -76.15358900493690 OK ( 0.67 sec) CH-hfx-ri-mo.inp -37.91967383839810 OK ( 0.77 sec) CH-hfx-ri-rho.inp -38.26006228356219 OK ( 5.34 sec) CH3-ADMM.inp -7.36918928538401 OK ( 3.07 sec) CH3-hfx-converged.inp -7.21317273072241 OK ( 9.69 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949232956 OK ( 10.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/tests/QS/regtest-hfx-ri (262 of 263) done in 46.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2020-08-04_20-04-32 regtesting location last dir: /workspace/cp2k/regtesting/local/psmp/LAST-local-psmp --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=67.28, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=23.282000000000046, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=17.595999999999975, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=9.925, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=6.32, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=3.52, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3371 Total number of tests 3371 GREPME 0 0 3371 0 3371 X Summary: correct: 3371 / 3371; 21min Status: OK -------------------------------------------------------------------------- Regtest took 1274.00 seconds. -------------------------------------------------------------------------- Tue Aug 4 20:25:45 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-08-04 20:25:45+00:00