StartDate: 2022-10-01 11:06:22+00:00 CpuId: 24x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla P4 CommitSHA: 9368eddea8879e44b245fe945652cfe39f9313dd CommitTime: 2022-10-01 09:26:42 +0200 CommitAuthor: Matthias Krack CommitSubject: Fix generic build for ELPA Populating docker build cache... done. #################### Building Image cp2k-cuda-pascal #################### Dockerfile: /tools/docker/Dockerfile.test_cuda_P100 Build-Path: / Build-Args: GIT_COMMIT_SHA=9368eddea8879e44b245fe945652cfe39f9313dd Sending build context to Docker daemon 364.4MB Step 1/45 : FROM nvidia/cuda:11.3.1-devel-ubuntu20.04 11.3.1-devel-ubuntu20.04: Pulling from nvidia/cuda d5fd17ec1767: Already exists 602a45a9c0c5: Already exists e1bae4c1f40f: Already exists d9d586ab2510: Already exists 2b44adc78060: Already exists cd4d84563a60: Already exists e19a4e23074d: Already exists a69bd65705b8: Already exists 7145f7b4815b: Already exists Digest: sha256:96330613311a41fba3cf7a330fa2002987afe788501137bc00f5da15007a000b Status: Downloaded newer image for nvidia/cuda:11.3.1-devel-ubuntu20.04 ---> fee592f3dd3f Step 2/45 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> ef0fed4dc4aa Step 3/45 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> f2ab1a6112e8 Step 4/45 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran mpich libmpich-dev && rm -rf /var/lib/apt/lists/* ---> Using cache ---> 0638e71cd60d Step 5/45 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 8be09a31fa46 Step 6/45 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 6ba4fc22ee12 Step 7/45 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> fcf6debde757 Step 8/45 : RUN mkdir scripts ---> Using cache ---> 72361c44038a Step 9/45 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> 2b6df9df7c55 Step 10/45 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 78b2fea92915 Step 11/45 : RUN ./install_cp2k_toolchain.sh --mpi-mode=mpich --enable-cuda=yes --gpu-ver=P100 --dry-run ---> Running in d87f63c0ba31 MPI is detected and it appears to be MPICH Compiling with 24 processes for target native. Wrote only configuration files (--dry-run). Removing intermediate container d87f63c0ba31 ---> 4f7b9856f93d Step 12/45 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> df6075960429 Step 13/45 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in 4b94ae92f656 ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran Found include directory /usr/include Step gcc took 0.00 seconds. Step intel took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== OpenBLAS-0.3.21.tar.gz: OK Checksum of OpenBLAS-0.3.21.tar.gz Ok OpenBLAS detected LIBCORE = skylakex OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== cmake-3.24.2-linux-x86_64.sh: OK Checksum of cmake-3.24.2-linux-x86_64.sh Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-3.24.2 Step cmake took 2.00 seconds. Removing intermediate container 4b94ae92f656 ---> 2b92fbf52da0 Step 14/45 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> dccbbb262d6b Step 15/45 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 2e3682e56ed7 ==================== Finding MPICH from system paths ==================== path to mpirun is /usr/bin/mpirun path to mpicc is /usr/bin/mpicc path to mpicxx is /usr/bin/mpicxx path to mpif90 is /usr/bin/mpif90 libmpifort is found in ld search path libmpicxx is found in ld search path libmpi is found in ld search path Step mpich took 0.00 seconds. Removing intermediate container 2e3682e56ed7 ---> 5bc11968b506 Step 16/45 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> b9dcfeff69e3 Step 17/45 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 8e20addf8169 ==================== Installing OpenBLAS ==================== OpenBLAS-0.3.21.tar.gz: OK Checksum of OpenBLAS-0.3.21.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.21 Step openblas took 135.00 seconds. Removing intermediate container 8e20addf8169 ---> e6328eec5218 Step 18/45 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 4a331e202c32 Step 19/45 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 14a71123fc8d ==================== Installing FFTW ==================== fftw-3.3.10.tar.gz: OK Checksum of fftw-3.3.10.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.10 Step fftw took 79.00 seconds. ==================== Installing LIBINT ==================== libint-v2.6.0-cp2k-lmax-5.tgz: OK Checksum of libint-v2.6.0-cp2k-lmax-5.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5 Step libint took 549.00 seconds. ==================== Installing LIBXC ==================== libxc-5.2.3.tar.gz: OK Checksum of libxc-5.2.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-5.2.3 Step libxc took 67.00 seconds. Removing intermediate container 14a71123fc8d ---> 1cfb689cb6ea Step 20/45 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 8e11f48a0219 Step 21/45 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 6d0b755f193a ==================== Installing Libxsmm ==================== libxsmm-1.17.tar.gz: OK Checksum of libxsmm-1.17.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-1.17 Step libxsmm took 17.00 seconds. ==================== Installing ScaLAPACK ==================== scalapack-2.1.0.tgz: OK Checksum of scalapack-2.1.0.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.1.0 Step scalapack took 51.00 seconds. ==================== Installing COSMA ==================== COSMA-v2.6.2.tar.gz: OK Checksum of COSMA-v2.6.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.6.2 Step cosma took 44.00 seconds. Removing intermediate container 6d0b755f193a ---> 84f58c5aaea5 Step 22/45 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 3e068de498cf Step 23/45 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 0c0287f3f51d ==================== Installing ELPA ==================== elpa-2021.11.002.tar.gz: OK Checksum of elpa-2021.11.002.tar.gz Ok patching file nvcc_wrap Installing from scratch into /opt/cp2k-toolchain/install/elpa-2021.11.002/cpu Installing from scratch into /opt/cp2k-toolchain/install/elpa-2021.11.002/nvidia Step elpa took 548.00 seconds. Step ptscotch took 0.00 seconds. Step superlu took 0.00 seconds. Step pexsi took 0.00 seconds. Removing intermediate container 0c0287f3f51d ---> 7b63395ede20 Step 24/45 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 1c7887505d85 Step 25/45 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 2040fe7d2f83 Step quip took 0.00 seconds. ==================== Installing gsl ==================== gsl-2.7.tar.gz: OK Checksum of gsl-2.7.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.7 Step gsl took 60.00 seconds. Step plumed took 0.00 seconds. Removing intermediate container 2040fe7d2f83 ---> 4a7aefa0c5e7 Step 26/45 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 5a5934df64bc Step 27/45 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in f6e60115b94a ==================== Installing hdf5 ==================== hdf5-1.12.0.tar.bz2: OK Checksum of hdf5-1.12.0.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.12.0 Step hdf5 took 132.00 seconds. ==================== 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 28.00 seconds. ==================== Installing spglib ==================== spglib-1.16.2.tar.gz: OK Checksum of spglib-1.16.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-1.16.2 Step spglib took 7.00 seconds. ==================== Installing libvori ==================== libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 20.00 seconds. Removing intermediate container f6e60115b94a ---> a9ee87db0cff Step 28/45 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> a528ac8cd17b Step 29/45 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in d11fa5b87894 ==================== Installing spfft ==================== SpFFT-1.0.6.tar.gz: OK Checksum of SpFFT-1.0.6.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.0.6 Step spfft took 16.00 seconds. ==================== Installing spla ==================== SpLA-1.5.4.tar.gz: OK Checksum of SpLA-1.5.4.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.5.4 Step spla took 19.00 seconds. ==================== Installing SIRIUS ==================== SIRIUS-7.3.2.tar.gz: OK Checksum of SIRIUS-7.3.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.3.2 Step sirius took 258.00 seconds. Removing intermediate container d11fa5b87894 ---> fbf4bb90070f Step 30/45 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> c3821f12de27 Step 31/45 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in d35cfe6fc751 ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory path to nvcc is /usr/local/cuda/bin/nvcc libcudart is found in ld search path libnvrtc is found in ld search path libcuda is found in ld search path libcufft is found in ld search path libcublas is found in ld search path Found lib directory /usr/local/cuda-11.3/targets/x86_64-linux/lib Found lib directory /usr/local/cuda-11.3/targets/x86_64-linux/lib Found lib directory /usr/local/cuda-11.3/targets/x86_64-linux/lib/stubs Found lib directory /usr/local/cuda-11.3/targets/x86_64-linux/lib Found lib directory /usr/local/cuda-11.3/targets/x86_64-linux/lib Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_static.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_asan.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.psmp Wrote /opt/cp2k-toolchain/install/arch/local.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_asan.psmp Wrote /opt/cp2k-toolchain/install/arch/local_static.psmp 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_cuda.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_cuda.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_cuda.psmp Wrote /opt/cp2k-toolchain/install/arch/local_cuda.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_cuda_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage_cuda.pdbg ========================== 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 24 ARCH=local VERSION="ssmp sdbg psmp pdbg" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for GPU enabled HIP versions are named "local_hip.*" arch files for OpenCL (GPU) versions are named "local_opencl.*" 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 d35cfe6fc751 ---> 9b6c3dce3764 Step 32/45 : WORKDIR /opt/cp2k ---> Running in a36f1c7312ab Removing intermediate container a36f1c7312ab ---> 26d9d01404b4 Step 33/45 : COPY ./Makefile . ---> 6bb68a412693 Step 34/45 : COPY ./src ./src ---> d611755796de Step 35/45 : COPY ./exts ./exts ---> 4cec48f21570 Step 36/45 : COPY ./tools/build_utils ./tools/build_utils ---> 1d0023b409e2 Step 37/45 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local_cuda.psmp ./arch/ && echo 'Compiling cp2k...' && source /opt/cp2k-toolchain/install/setup && ( make -j ARCH=local_cuda VERSION=psmp &> /dev/null || true ) && ( [ ! -f ./exe/local_cuda/cp2k.psmp ] || ldd ./exe/local_cuda/cp2k.psmp | grep -q libmpi )" ---> Running in e7d5f9a9f496 './arch/local_cuda.psmp' -> '/opt/cp2k-toolchain/install/arch/local_cuda.psmp' Compiling cp2k... Removing intermediate container e7d5f9a9f496 ---> bae6d2dfdd1c Step 38/45 : COPY ./data ./data ---> 7119deecbc36 Step 39/45 : COPY ./tests ./tests ---> 7793d87e2303 Step 40/45 : COPY ./tools/regtesting ./tools/regtesting ---> b258f29cb48a Step 41/45 : ARG TESTOPTS="" ---> Running in 7804fe427674 Removing intermediate container 7804fe427674 ---> 2ea765507e9a Step 42/45 : COPY ./tools/docker/scripts/test_regtest.sh ./ ---> 1b824b39a2f5 Step 43/45 : RUN /bin/bash -o pipefail -c " TESTOPTS="${TESTOPTS}" ./test_regtest.sh 'local_cuda' 'psmp' |& tee report.log && rm -rf regtesting" ---> Running in 6c6e3451af28 Compiling cp2k... done. ========== Running Regtests ========== WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available Discovering programs ... WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available Removing stale archives for psmp ... Resolving dependencies for psmp ... make -C /opt/cp2k/exts/dbcsr -f /opt/cp2k/exts/build_dbcsr/Makefile \ ARCHFILE=/opt/cp2k/arch/local_cuda.psmp \ LIBDIR=/opt/cp2k/lib/local_cuda/psmp/exts/dbcsr \ OBJDIR=/opt/cp2k/obj/local_cuda/psmp/exts/dbcsr \ USE_ACCEL="cuda" \ ACC="nvcc" \ ACCFLAGS="-g -arch sm_60 -O3 -allow-unsupported-compiler -Xcompiler='-fopenmp -Wall -Wextra -Werror' --std=c++11 -D__OFFLOAD_CUDA -D__DBCSR_ACC -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__SCALAPACK -D__COSMA -D__ELPA -D__ELPA_NVIDIA_GPU -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__OFFLOAD_GEMM -D__SPLA -D__SIRIUS -Xcompiler='-Wno-error'" Removing stale archives ... Resolving dependencies ... WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available echo unknown revision > "/opt/cp2k/obj/git-ref.tmp" --------------------------- GIT ------------------------------------------ CommitSHA: --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 65536 65536 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 362071 362071 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- ARCH-file ------------------------------------ CC = /usr/bin/mpicc CXX = /usr/bin/mpicxx AR = ar -r FC = /usr/bin/mpif90 LD = /usr/bin/mpif90 # DFLAGS = -D__OFFLOAD_CUDA -D__DBCSR_ACC -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__SCALAPACK -D__COSMA -D__ELPA -D__ELPA_NVIDIA_GPU -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__OFFLOAD_GEMM -D__SPLA -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 -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -fno-omit-frame-pointer -fopenmp -g -mtune=native -O3 -funroll-loops $(PROFOPT) -I'/opt/cp2k-toolchain/install/openblas-0.3.21/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-5.2.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.17/include' -I'/opt/cp2k-toolchain/install/COSMA-2.6.2/include' -I'/opt/cp2k-toolchain/install/elpa-2021.11.002/nvidia/include/elpa_openmp-2021.11.002/modules' -I'/opt/cp2k-toolchain/install/elpa-2021.11.002/nvidia/include/elpa_openmp-2021.11.002/elpa' -I'/opt/cp2k-toolchain/install/gsl-2.7/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-1.16.2/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.6/include' -I'/opt/cp2k-toolchain/install/SpLA-1.5.4/include/spla' -I/opt/cp2k-toolchain/install/sirius-7.3.2/include/cuda -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations $(DFLAGS) -I/usr/local/cuda/include FCFLAGS = -fno-omit-frame-pointer -fopenmp -g -mtune=native -O3 -funroll-loops $(PROFOPT) -I'/opt/cp2k-toolchain/install/openblas-0.3.21/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-5.2.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.17/include' -I'/opt/cp2k-toolchain/install/COSMA-2.6.2/include' -I'/opt/cp2k-toolchain/install/elpa-2021.11.002/nvidia/include/elpa_openmp-2021.11.002/modules' -I'/opt/cp2k-toolchain/install/elpa-2021.11.002/nvidia/include/elpa_openmp-2021.11.002/elpa' -I'/opt/cp2k-toolchain/install/gsl-2.7/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-1.16.2/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.6/include' -I'/opt/cp2k-toolchain/install/SpLA-1.5.4/include/spla' -I/opt/cp2k-toolchain/install/sirius-7.3.2/include/cuda $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) CXXFLAGS = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native --std=c++11 $(DFLAGS) -Wno-deprecated-declarations -I/usr/local/cuda/include # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openblas-0.3.21/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.21/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.10/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/opt/cp2k-toolchain/install/libxc-5.2.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.2.3/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.17/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.17/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-2.6.2-cuda/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/COSMA-2.6.2-cuda/lib' -L'/opt/cp2k-toolchain/install/elpa-2021.11.002/nvidia/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2021.11.002/nvidia/lib' -L'/opt/cp2k-toolchain/install/gsl-2.7/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.7/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-1.16.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.16.2/lib' -L'/opt/cp2k-toolchain/install/libvori-220621/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-220621/lib' -L'/opt/cp2k-toolchain/install/SpFFT-1.0.6/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-1.0.6/lib/cuda' -L'/opt/cp2k-toolchain/install/SpLA-1.5.4/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/SpLA-1.5.4/lib/cuda' -L'/opt/cp2k-toolchain/install/sirius-7.3.2/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.3.2/lib/cuda' -L'/usr/local/cuda-11.3/targets/x86_64-linux/lib' -Wl,-rpath='/usr/local/cuda-11.3/targets/x86_64-linux/lib' -L'/usr/local/cuda-11.3/targets/x86_64-linux/lib/stubs' -Wl,-rpath='/usr/local/cuda-11.3/targets/x86_64-linux/lib/stubs' LIBS = -lsirius -lcusolver -lspla -lspfft -lsymspg -lvdwxc -lhdf5 -lhdf5_hl -lz -lgsl -lelpa_openmp -lcosma_prefixed_pxgemm -lcosma -lcosta -lTiled-MM -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpifort -lmpicxx -lmpi -lopenblas -lvori -lstdc++ -lstdc++ -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt # GPUVER = P100 OFFLOAD_CC = nvcc OFFLOAD_FLAGS = -g -arch sm_60 -O3 -allow-unsupported-compiler -Xcompiler='-fopenmp -Wall -Wextra -Werror' --std=c++11 $(DFLAGS) OFFLOAD_TARGET = cuda # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available =========== FC (psmp) =========== /usr/bin/mpif90 --version GNU Fortran (Ubuntu 9.4.0-1ubuntu1~20.04.1) 9.4.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (psmp) =========== /usr/bin/mpicc --version gcc (Ubuntu 9.4.0-1ubuntu1~20.04.1) 9.4.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. ========== OFFLOAD_CC (psmp) ========== nvcc --version nvcc: NVIDIA (R) Cuda compiler driver Copyright (c) 2005-2021 NVIDIA Corporation Built on Mon_May__3_19:15:13_PDT_2021 Cuda compilation tools, release 11.3, V11.3.109 Build cuda_11.3.r11.3/compiler.29920130_0 =========== AR (psmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.34 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-pc-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 3.8.10 ----------------------- External Modules --------------------------------- WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available DBCSR Version: 2.4.1 (2022-08-29) ---------------------------- Modules ------------------------------------- Module system not installed. WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available *************************** Testing started **************************** ----------------------------- Settings --------------------------------- MPI ranks: 2 OpenMP threads: 2 GPU devices: 1 Workers: 6 Timeout [s]: 400 Work base dir: /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34 MPI exec: ['mpiexec'] Keepalive: True Debug: False ARCH: local_cuda VERSION: psmp Flags: omp,libint,fftw3,libxc,elpa,elpa_nvidia_gpu,parallel,mpi3,scalapack,cosma,xsmm,dbcsr_acc,spglib,sirius,libvori,libbqb,offload_cuda,spla_gemm_offloading,libvdwxc ------------------------------------------------------------------------ Copying test files ... done Skipping TMC/regtest_ana_on_the_fly because its requirements are not satisfied. Skipping QS/regtest-pexsi because its requirements are not satisfied. Skipping Fist/regtest-plumed2 because its requirements are not satisfied. Skipping Fist/regtest-quip because its requirements are not satisfied. Launched 318 test directories and 6 worker... >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/UNIT parallel_rng_types_unittest - OK ( 0.10 sec) dbt_tas_unittest - OK ( 1.68 sec) dbt_unittest - OK ( 3.37 sec) memory_utilities_unittest - OK ( 0.02 sec) grid_unittest - OK ( 1.39 sec) libcp2k_unittest - OK ( 2.47 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/UNIT (1 of 318) done in 9.03 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.16010485 OK ( 7.30 sec) Cubic_RPA_H2O_check_filtering.inp -17.16010483 OK ( 3.80 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932 OK ( 3.24 sec) Cubic_RPA_CH3.inp -7.414901056 OK ( 5.09 sec) Cubic_RPA_H2O_standard_svd.inp -17.16010485 OK ( 2.80 sec) RPA_kpoints_H2O.inp -17.38388836 OK ( 4.98 sec) RPA_kpoints_H2O_batched.inp -17.38388839 OK ( 11.20 sec) Cubic_RPA_H2O_admm.inp -17.14706579 OK ( 7.69 sec) Cubic_RPA_CH3_ri-hfx.inp -7.414775788 OK ( 4.79 sec) Cubic_RPA_H2O_ri-hfx.inp -17.15986502 OK ( 3.62 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-rpa-cubic-scaling (2 of 318) done in 54.50 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.14569122 OK ( 8.64 sec) RI_RPA_H2O_overlap_metric.inp -17.14553885 OK ( 5.73 sec) RI_RPA_CH3.inp -7.415612316 OK ( 9.71 sec) RI_RPA_H2O_SYRK.inp -17.14569122 OK ( 5.73 sec) RI_RPA_minimax_H_atom.inp -0.5101229015 OK ( 2.89 sec) RI_RPA_H2O_minimax.inp -17.14569126 OK ( 6.36 sec) RI_RPA_H2O_PBE0.inp -17.12286363 OK ( 6.32 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.12521782 OK ( 15.62 sec) RI_RPA_H2O_Obara_Saika.inp -17.16020446 OK ( 3.15 sec) RI_RPA_H2O_svd.inp -17.14569122 OK ( 5.34 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.14553012 OK ( 5.21 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ri-rpa (3 of 318) done in 74.71 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sos-mp2-grad RI_laplace_MP2_H2O.inp -17.12960395 OK ( 22.97 sec) RI_laplace_MP2_H2O_degen.inp -17.12960356 OK ( 14.76 sec) RI_laplace_MP2_CH3.inp -7.097562364 OK ( 31.18 sec) RI_laplace_MP2_H2O_id.inp -17.12821384 OK ( 17.35 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sos-mp2-grad (4 of 318) done in 86.27 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ri-rpa-grad RI_RPA_grad_MP2_H2O.inp -16.99462614 OK ( 27.06 sec) RI_RPA_grad_MP2_CH3.inp -7.51564534 OK ( 28.47 sec) RI_RPA_grad_MP2_H2O_HF_PBE.inp -17.05788878 OK ( 17.42 sec) RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp -17.06627663 OK ( 20.10 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ri-rpa-grad (5 of 318) done in 93.05 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-stress-numer-laplace H2O_br89_mp2_numer.inp 25.54239946 OK ( 12.48 sec) CH3_br89_mp2_numer.inp -2.036081341 OK ( 16.04 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-stress-numer-laplace (6 of 318) done in 28.52 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-grad-solvers H2O_grad_cg.inp -16.99004979 OK ( 24.73 sec) H2O_grad_sd.inp -16.99004968 OK ( 15.85 sec) H2O_grad_pr.inp -16.99004961 OK ( 16.76 sec) H2O_grad_richardson.inp -16.99005097 OK ( 15.96 sec) H2O_grad_cg_enforce.inp -16.99004979 OK ( 17.18 sec) H2O_grad_cg_recalc.inp -16.99004964 OK ( 18.49 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-grad-solvers (7 of 318) done in 108.97 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ec-force-meta N2_tpss_pade.inp -19.52888606 OK ( 11.69 sec) N2_pade_tpss.inp -19.79534215 OK ( 4.82 sec) N2_br89_pade.inp -19.51922271 OK ( 9.13 sec) N2_pade_br89.inp -19.79514891 OK ( 5.35 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ec-force-meta (8 of 318) done in 30.99 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-stress-numer-meta H2O_tpss_mp2_numer.inp 25.48475769 OK ( 11.62 sec) CH3_tpss_mp2_numer.inp -1.978803939 OK ( 16.58 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-stress-numer-meta (9 of 318) done in 28.21 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-stress-meta H2O_tpss_mp2_an.inp 25.48691942 OK ( 12.50 sec) CH3_tpss_mp2_an.inp -2.54830551 OK ( 18.18 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-stress-meta (10 of 318) done in 30.68 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-grad-2 O2_dyn.inp -31.51914825 OK ( 18.66 sec) O2_dyn_mme.inp 0.50585576 OK ( 27.17 sec) CH_dyn_screen.inp -5.700357993 OK ( 22.89 sec) MOM_MP2_geoopt.inp -13.96987378 OK ( 34.91 sec) H2O_MD_mme.inp -17.0568076 OK ( 26.84 sec) O2_dyn_ri-hfx.inp -31.51851136 OK ( 25.63 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-grad-2 (11 of 318) done in 156.10 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-grad-laplace H2O_br89_mp2.inp -17.15257683 OK ( 25.61 sec) CH_br89_mp2.inp -6.993666589 OK ( 35.71 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-grad-laplace (12 of 318) done in 61.32 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-grad-numer-meta H2O_tpss_mp2.inp -17.15988541 OK ( 33.15 sec) CH_tpss_mp2.inp -7.57024354 OK ( 41.92 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-grad-numer-meta (13 of 318) done in 75.07 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-loc_powf run.inp 94.87436555 OK ( 34.83 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-loc_powf (14 of 318) done in 34.83 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-grad-meta H2O_tpss_mp2.inp -17.1599027 OK ( 25.22 sec) CH_tpss_mp2.inp -7.008734724 OK ( 28.59 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-grad-meta (15 of 318) done in 53.81 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp 12.13378929 OK ( 28.73 sec) CH_grad_admm_numerical.inp -12.59613885 OK ( 19.10 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-admm-stress-numer (16 of 318) done in 47.83 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp -0.590059414 OK ( 7.29 sec) CH3_pbe_mp2_an.inp -2.463590863 OK ( 9.69 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-stress-numer (17 of 318) done in 16.98 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-admm-libxc H2O-BP-PBEX.inp -17.17292555 OK ( 15.17 sec) H2O-BP-OPTX.inp -17.17308288 OK ( 11.16 sec) H2O-BP-BECKEX.inp -17.17219212 OK ( 4.25 sec) H2O-BP-Coul.inp -17.17292555 OK ( 4.80 sec) H2O-BP-sr.inp -16.71207469 OK ( 5.03 sec) H2O-BP-lr.inp -16.68987157 OK ( 4.93 sec) H2O-BP-cl.inp -17.63507875 OK ( 4.92 sec) H2O-BP-cl-trunc.inp -17.62988499 OK ( 6.10 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-admm-libxc (18 of 318) done in 56.36 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp -17.49878265 OK ( 21.45 sec) CH_pbe_mp2.inp -7.566477297 OK ( 26.60 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-grad-numer (19 of 318) done in 48.06 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp -5.868029711 OK ( 25.70 sec) H2O_grad_admm_default.inp -17.00479536 OK ( 27.72 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-admm-grad-numer (20 of 318) done in 53.42 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-rpa-cubic-scaling-2 H2O_md.inp -17.13927411 OK ( 20.32 sec) H2O_md_periodic.inp -17.15231032 OK ( 20.93 sec) H2O_dh_admm.inp -17.3969899 OK ( 25.88 sec) H2O_dh_meta.inp -17.17027963 OK ( 28.92 sec) H2O_dh_stress.inp 0.957507269 OK ( 33.71 sec) CH3_md_admm.inp -7.381219035 OK ( 33.61 sec) CH3_md_periodic.inp -7.357057245 OK ( 34.08 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-rpa-cubic-scaling-2 (21 of 318) done in 197.45 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp -8.793874927 OK ( 16.41 sec) CH_stress_admm_none.inp -3.609426169 OK ( 16.85 sec) H2O_stress_admm.inp -9.35749576 OK ( 10.50 sec) CH_stress_admm.inp -3.521309248 OK ( 14.13 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-admm-stress (22 of 318) done in 57.89 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp -0.09704622658 OK ( 10.16 sec) opt_basis_O_auto_gen.inp -0.09700205536 OK ( 7.96 sec) opt_basis_O_num_func.inp -0.09706604447 OK ( 7.80 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ri-mp2-opt (23 of 318) done in 25.91 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp -9.326267351 OK ( 16.08 sec) CH_mp2_lr.inp -5.767780505 OK ( 17.24 sec) H2O_mp2_lr_Coulomb_metric.inp -9.324736811 OK ( 8.92 sec) H2O_mp2_mix_cl.inp -8.270687802 OK ( 10.73 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-lr-stress (24 of 318) done in 52.98 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -0.5900584191 OK ( 6.56 sec) CH3_pbe_mp2_an.inp -2.463590863 OK ( 9.81 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-stress (25 of 318) done in 16.38 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp -16.92805991 OK ( 22.34 sec) H2O_mp2_lr_mme.inp -16.85268816 OK ( 12.10 sec) CH_mp2_lr.inp -7.102688887 OK ( 25.25 sec) H2O_mp2_lr_Coulomb_metric.inp - OK ( 16.16 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-lr-grad (26 of 318) done in 75.85 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.49878265 OK ( 20.03 sec) CH_pbe_mp2.inp -7.494305861 OK ( 37.12 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-grad (27 of 318) done in 57.16 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-rma H2O-32-dftb-ls-2_mult.inp -32.57418728 OK ( 5.36 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 1.34 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 12.58 sec) H2O-OT-ASPC-1_clusters.inp -17.13993295 OK ( 15.81 sec) H2-big-nimages.inp -27.80842206 OK ( 2.85 sec) H2-big-nimages_clusters.inp -27.80842206 OK ( 1.76 sec) H2O_grad_gpw.inp -16.99004964 OK ( 21.80 sec) H2O-6.inp -17.14603642 OK ( 2.74 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-rma (28 of 318) done in 64.23 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/LIBTEST/libvori test_01.inp - OK ( 12.33 sec) test_02.inp - OK ( 12.30 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/LIBTEST/libvori (29 of 318) done in 24.63 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hfx-ri-2 CH-hfx-ri-rho.inp -38.2647436 OK ( 12.19 sec) CH-hfx-ri-mo.inp -38.26766414 OK ( 16.42 sec) Ne-hfx-pbc-metric-rho.inp -636.7201038 OK ( 10.78 sec) Ne-hfx-pbc-metric-mo.inp -635.5117223 OK ( 13.78 sec) CH3-b3lyp-ADMM.inp -7.413742784 OK ( 18.47 sec) H2O-pbe0-stress-truncated.inp 1.085028583 OK ( 9.89 sec) H2O-hfx-stress-identity.inp 0.788736348 OK ( 6.77 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hfx-ri-2 (30 of 318) done in 88.29 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp -16.85941865 OK ( 26.38 sec) CH_grad_admm_none.inp -5.84682857 OK ( 35.60 sec) H2O_grad_admm.inp -16.87978498 OK ( 18.04 sec) CH_grad_admm.inp -5.847426908 OK ( 14.45 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-admm-grad (31 of 318) done in 94.47 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 1.92 sec) TMC_ana_density.inp 0.139659294 OK ( 1.69 sec) TMC_ana_G_R.inp 0.005121194206 OK ( 1.73 sec) TMC_ana_dip_cl.inp - OK ( 1.61 sec) TMC_ana_deviation.inp 0.7681257138 OK ( 1.71 sec) TMC_ana_all.inp 0.7681257138 OK ( 1.67 sec) TMC_ana_extend_trajectory.inp - OK ( 1.80 sec) TMC_ana_restart.inp 0.7576606992 OK ( 1.47 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/TMC/regtest_ana_post_proc (32 of 318) done in 13.59 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/LIBTEST/libbqb test_01.inp - OK ( 26.67 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/LIBTEST/libbqb (33 of 318) done in 26.67 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/TMC/regtest TMC_walltime.inp 0.7113671193 OK ( 3.68 sec) TMC_1pot_H2ONH4.inp 0.2032876892 OK ( 1.47 sec) TMC_prot_reorder.inp 4.776191085 OK ( 2.21 sec) TMC_atom_swap_test.inp 0.8489590588 OK ( 1.89 sec) TMC_PT.inp 0.5502905115 OK ( 1.87 sec) TMC_NPT.inp 4.418352709 OK ( 2.03 sec) TMC_NPT_2pot.inp 4.768287629 OK ( 1.99 sec) TMC_NPT_2pot_2.inp 4.765842616 OK ( 1.85 sec) TMC_NPT_2pot_PT.inp 4.785570832 OK ( 1.86 sec) TMC_sub_box.inp - OK ( 2.12 sec) TMC_test_restart_0.inp 0.5647552594 OK ( 1.68 sec) TMC_test_restart_1.inp 0.5521805034 OK ( 2.09 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/TMC/regtest (34 of 318) done in 24.73 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-rma-3D H2O-32-dftb-ls-2_mult.inp -32.57418728 OK ( 5.32 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 1.24 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 7.19 sec) H2-big-nimages.inp -27.80842206 OK ( 1.15 sec) H2O_grad_gpw.inp -16.99004964 OK ( 17.40 sec) H2O-6.inp -17.14603642 OK ( 2.46 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-rma-3D (35 of 318) done in 34.76 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-block H2O_block_mp2.inp -17.18255771 OK ( 15.21 sec) CH3_block_mp2.inp -7.284101371 OK ( 11.33 sec) H2O_block_lr.inp -16.85061088 OK ( 9.80 sec) H2O_block_rpa.inp -17.14569122 OK ( 9.61 sec) H2O_block_mp2_grad.inp -16.99004964 OK ( 40.49 sec) H2O_block_sos_mp2_grad.inp -17.12960356 OK ( 30.10 sec) H2O_block_rpa_grad.inp - OK ( 28.06 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-block (36 of 318) done in 144.60 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 5.11 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 6.74 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-corr_dipm (37 of 318) done in 11.84 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254 OK ( 2.46 sec) simple_non-ortho_grid_validate.inp -18.04976254 OK ( 0.39 sec) simple_non-ortho_grid_ref.inp -18.04976254 OK ( 0.27 sec) simple_non-ortho_grid_dgemm.inp -18.05635371 OK ( 0.60 sec) simple_ortho_grid_auto.inp -21.04944231 OK ( 1.40 sec) simple_ortho_grid_validate.inp -21.04944231 OK ( 1.14 sec) simple_ortho_grid_ref.inp -21.04944231 OK ( 0.64 sec) simple_ortho_grid_dgemm.inp -21.04944232 OK ( 0.91 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472 OK ( 5.35 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857473 OK ( 3.94 sec) H2O-1_ortho_grid_auto.inp -17.17857476 OK ( 3.54 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476 OK ( 2.47 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-grid (38 of 318) done in 23.12 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.337744307 OK ( 11.36 sec) H2O-rsLDAlrMP2.inp -17.1388441 OK ( 5.44 sec) H2O-B2P3LYP.inp -17.03098229 OK ( 3.45 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-rs-dhft (39 of 318) done in 20.25 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.86110233 OK ( 10.40 sec) H2O-sos-mp2-lr.inp -16.861067 OK ( 9.54 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sos-mp2-lr (40 of 318) done in 19.94 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.04957937 OK ( 6.29 sec) H2O-mp2-gpw-lr.inp -16.9640689 OK ( 7.26 sec) H2O-ri-mp2-lr.inp -16.86182188 OK ( 4.04 sec) H2O-ri-mp2-lr-mme.inp -16.85618512 OK ( 2.75 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-lr (41 of 318) done in 20.34 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.84782896 OK ( 9.35 sec) H2O-ri-rpa-lr-mme.inp -16.85102781 OK ( 2.63 sec) H2O-rpa-axk-lr.inp -16.84095653 OK ( 15.05 sec) H2O-rpa-cubic-lr.inp -16.86772488 OK ( 4.96 sec) H2O-rpa-cubic-lr-mme.inp -16.85766748 OK ( 5.89 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-rpa-lr (42 of 318) done in 37.88 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-negf li_chain.inp - OK ( 38.73 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-negf (43 of 318) done in 38.73 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-negf-fft li_chain_kp.inp - OK ( 49.37 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-negf-fft (44 of 318) done in 49.37 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685758 OK ( 7.20 sec) Cubic_RPA_RSE_H2.inp -1.174785704 OK ( 2.27 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ri-rpa-rse (45 of 318) done in 9.47 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-hirshfeld-3 HeH-noconstraint.inp 0.1450972684 OK ( 2.51 sec) HeH-cdft-1.inp 0.1552195047 OK ( 1.30 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-hirshfeld-3 (46 of 318) done in 3.81 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.23050741 OK ( 23.43 sec) RPA_AXK_H2O_svd.inp -17.23049262 OK ( 14.17 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ri-rpa-axk (47 of 318) done in 37.59 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.348578849 OK ( 11.01 sec) CH3-BP-MO_NO_DIAG.inp -7.348578849 OK ( 5.10 sec) CH3-BP-CAUCHY.inp -7.348578849 OK ( 5.72 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244368 OK ( 5.76 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.5056052759 OK ( 4.87 sec) H2O-ADMMP-OPTX.inp -16.84585714 OK ( 5.54 sec) O2-triplet-ADMMS.inp -31.32005439 OK ( 30.31 sec) MD-1.inp -8.052122225 OK ( 12.69 sec) H2-geo-ALL.inp -1.155603004 OK ( 9.12 sec) MD-2-ALL.inp -8.053185719 OK ( 13.00 sec) H2-geo-XC.inp -1.152015742 OK ( 8.90 sec) H2O-ADMMP-XC.inp -16.85600729 OK ( 4.17 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-admm-gapw (48 of 318) done in 116.21 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gapw_xc CO.inp -21.82227245 OK ( 5.80 sec) Be_GAPW_XC.inp -14.0421983 OK ( 3.23 sec) c8_gapw_xc.inp -44.14346557 OK ( 9.30 sec) c8_pmix_gapw_xc.inp -45.08848767 OK ( 20.85 sec) H2O_allnopaw.inp -17.12295203 OK ( 8.99 sec) h2o_dist.inp -17.1054542 OK ( 3.95 sec) H2O-gapw-xc.inp -17.16011166 OK ( 4.04 sec) H2O-gapw_xc-gth.inp -17.16004268 OK ( 4.15 sec) H2O-gapw-gth-pvh.inp -17.16011166 OK ( 4.33 sec) H2O_Hnopaw_pp.inp -14.68017866 OK ( 6.95 sec) H2O_Onopaw_gop.inp -17.10812477 OK ( 8.35 sec) H2O_Onopaw.inp -17.10649913 OK ( 7.52 sec) H2O_uniform_efield_GAPW.inp -17.16886463 OK ( 5.16 sec) H2S-gapw-gop.inp -11.25677948 OK ( 6.45 sec) H2S-gapw-gop-ot.inp -11.25781831 OK ( 7.19 sec) H2S-gapw.inp -11.26889654 OK ( 3.56 sec) H2S-gapw-ot.inp -11.03322843 OK ( 6.05 sec) He2-all.inp -5.046943276 OK ( 4.31 sec) He2-all-md.inp -5.05329396 OK ( 8.95 sec) HF_all_voronoi.inp -24.77473676 OK ( 11.80 sec) HF_gapw_TPSS.inp -24.90253989 OK ( 9.15 sec) HF_voronoi.inp -24.76676883 OK ( 14.37 sec) H_hf_gapw_forcepaw.inp -0.4245055697 OK ( 2.99 sec) H_hf_gapw_nopaw_full.inp -0.4245055697 OK ( 2.81 sec) H_hf_gapw_nopaw.inp -0.4245055697 OK ( 2.94 sec) Na_atom.inp -45.82990213 OK ( 7.85 sec) H2O_constant_extpot_GAPW.inp -17.16874448 OK ( 4.96 sec) H2O_gpw_full_gapw.inp -17.10712932 OK ( 9.30 sec) H2O_gpw.inp -17.10712932 OK ( 8.80 sec) Li-ROKS.inp -6.955858204 OK ( 3.76 sec) NO2-ROKS.inp -41.76059266 OK ( 8.80 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gapw_xc (49 of 318) done in 216.66 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 10.63 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 5.24 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 9.01 sec) O2-HF-uks.inp 524.866496 OK ( 8.84 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 25.32 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 4.16 sec) Ne-pbc-truncated.inp 919.922795 OK ( 3.29 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 16.23 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 8.69 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gw2x (50 of 318) done in 91.42 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.87501 OK ( 2.91 sec) Ne-LDA-e_range.inp 829.640328 OK ( 2.33 sec) H2O-B3LYP-full.inp 519.822873 OK ( 8.06 sec) H2O-B3LYP-full-restart.inp - OK ( 0.91 sec) CO-PBE0.inp 519.471902 OK ( 5.22 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 8.44 sec) H2O-32-ot_solver.inp 500.422869 OK ( 20.43 sec) Ne-pbc-truncated.inp 890.773794 OK ( 4.43 sec) Ne-pbc-truncated-tc_metric.inp 890.78082 OK ( 3.28 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 2.10 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 2.80 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 2.41 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 16.38 sec) CH3-PBE-uks.inp 265.243341 OK ( 10.11 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 2.18 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 3.50 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-xastdp (51 of 318) done in 95.49 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.010674466 OK ( 2.28 sec) He+-noconstraint.inp -2.050079345 OK ( 0.46 sec) H-noconstraint.inp -0.4573446578 OK ( 0.51 sec) HeH-cdft-1.inp 1.135281643 OK ( 0.50 sec) HeH-cdft-2.inp 1.681172869 OK ( 0.36 sec) HeH-cdft-3.inp 1.197176183 OK ( 0.50 sec) HeH-cdft-4.inp 1.567706386 OK ( 0.56 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-hirshfeld (52 of 318) done in 5.17 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.010674466 OK ( 3.33 sec) HeH-cdft-state-1.inp 0.1610583372 OK ( 1.24 sec) HeH-cdft-state-2.inp 1.84971097 OK ( 2.01 sec) HeH-mixed-cdft-1.inp 204.3571383 OK ( 0.80 sec) HeH-mixed-cdft-2.inp 154.1498191 OK ( 0.76 sec) HeH-mixed-cdft-3.inp -2.804776098 OK ( 0.95 sec) HeH-mixed-cdft-8.inp 204.3571383 OK ( 0.41 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-hirshfeld-2 (53 of 318) done in 9.51 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-pod helium-pbe-3A.inp -5.073245962 OK ( 5.73 sec) helium-pbe-4A.inp -5.080595414 OK ( 6.59 sec) helium-pbe-5A.inp -5.082976664 OK ( 3.73 sec) ethylene-pbe-4A.inp -26.56120429 OK ( 8.91 sec) furane-pbe-4A.inp -80.83277823 OK ( 18.96 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-pod (54 of 318) done in 43.92 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/SIRIUS/regtest-1 Au.inp -147.2278943 OK ( 9.73 sec) Fe.inp -253.6686634 OK ( 8.14 sec) Fe_dos.inp -253.6686712 OK ( 8.45 sec) He-full-potential.inp -2.835108289 OK ( 11.24 sec) SrVO.inp -156.3871151 OK ( 12.54 sec) LiF.inp -36.65853496 OK ( 3.36 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/SIRIUS/regtest-1 (55 of 318) done in 53.46 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-tddfpt-admm h2o_a01.inp -17.21071639 OK ( 22.52 sec) h2o_a02.inp -17.20961421 OK ( 23.22 sec) h2o_a03.inp -17.20804254 OK ( 18.02 sec) h2o_a04.inp -17.20949406 OK ( 21.28 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-tddfpt-admm (56 of 318) done in 85.04 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-debug-3 h2o_pbe0.inp 0.4119019637 OK ( 9.31 sec) h2o_pbe0_admm.inp 0.4263691899 OK ( 8.29 sec) h2o_HSE06.inp 0.4362638654 OK ( 7.81 sec) h2o_HSE06_admm.inp 0.3816884589 OK ( 10.95 sec) h2o_pbe0TC.inp 0.4301922613 OK ( 7.20 sec) h2o_pbe0TC_admm.inp 0.4265878627 OK ( 10.09 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-debug-3 (57 of 318) done in 53.64 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-debug-1 h2o_dipole.inp 0.9089276367 OK ( 13.51 sec) h2o_polar.inp 16.63476914 OK ( 12.72 sec) h2o_pdip.inp 0.9610185618 OK ( 13.39 sec) h2o_periodic.inp 13.97414407 OK ( 15.80 sec) h2o_gga.inp 16.51424715 OK ( 21.30 sec) h2o_gapw.inp 17.02882884 OK ( 11.89 sec) h2o_gapw_xc.inp 17.01426382 OK ( 14.18 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-debug-1 (58 of 318) done in 102.78 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-debug-2 h2o_lri.inp 22.21655684 OK ( 20.81 sec) h2o_pade_fd.inp 16.83333632 OK ( 23.92 sec) h2o_hfx.inp 15.5040875 OK ( 18.02 sec) h2o_hfx_admm.inp 15.32510905 OK ( 13.24 sec) h2o_admm_gapw.inp 16.53496681 OK ( 28.41 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-debug-2 (59 of 318) done in 104.41 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-debug-4 h2o_dip01.inp -0.150643971 OK ( 15.23 sec) h2o_dip02.inp 0.1490383186 OK ( 5.11 sec) h2o_dip03.inp 0.1490383203 OK ( 2.67 sec) h2o_dip04.inp 0.1278917241 OK ( 4.99 sec) h2o_dip05.inp 0.08046314084 OK ( 6.01 sec) h2o_dip06a.inp 0.09406754787 OK ( 13.39 sec) h2o_dip06.inp 0.1132629666 OK ( 9.12 sec) h2o_dip07.inp 0.1712863223 OK ( 4.52 sec) h2o_dip08.inp 0.150416155 OK ( 5.88 sec) h2o_dip09.inp 0.1010812667 OK ( 6.89 sec) h2o_dip10.inp 0.1506442669 OK ( 11.01 sec) h2o_dip11.inp 0.08046596943 OK ( 13.65 sec) h2o_dip11b.inp 0.1046783639 OK ( 12.42 sec) h2o_dip12.inp -0.1294597471 OK ( 34.09 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-debug-4 (60 of 318) done in 145.00 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-stda-force-2 h2o_f09.inp -17.04837819 OK ( 18.21 sec) h2o_f10.inp -16.66860074 OK ( 20.14 sec) h2o_f10b.inp -17.00363265 OK ( 18.26 sec) h2o_f10c.inp -17.1129058 OK ( 23.61 sec) h2o_f11.inp -17.23630838 OK ( 31.54 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-stda-force-2 (61 of 318) done in 111.77 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-embed H2O_H2_pbe.inp -18.32163639 OK ( 23.22 sec) H2O_H2_pbe_mp2.inp -18.31785125 OK ( 33.79 sec) H2O_H2_pbe_rpa_restart.inp -18.36108568 OK ( 15.92 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521806 OK ( 41.56 sec) H_H_pbe_pbe0_triplet.inp -0.9402972347 OK ( 12.13 sec) H_H_pbe_pbe0_triplet_restart.inp -0.9402972346 OK ( 11.48 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185 OK ( 19.00 sec) H2O_H2_pbe_grid.inp -18.32462498 OK ( 17.28 sec) H_H_pbe_pbe0_triplet_grid.inp -0.9402882654 OK ( 10.29 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.9402882654 OK ( 9.42 sec) H_H_given_embed.inp -0.4908067895 OK ( 2.76 sec) H2O_H2_pbe_baerends_uks.inp -18.32467602 OK ( 30.89 sec) H2O_H2_pbe_FAB.inp -18.38265854 OK ( 20.79 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-embed (62 of 318) done in 248.55 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-stda-force-4 h2o_v01.inp 402.001461 OK ( 55.42 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-stda-force-4 (63 of 318) done in 55.42 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-stda-force h2o_f01.inp -17.04837835 OK ( 18.00 sec) h2o_f02.inp -17.10271326 OK ( 15.66 sec) h2o_f03.inp -17.00411158 OK ( 17.24 sec) h2o_f04.inp -17.04707452 OK ( 14.08 sec) h2o_f05.inp -17.24250916 OK ( 13.24 sec) h2o_f06.inp -17.24250916 OK ( 10.72 sec) h2o_f07.inp -17.23463663 OK ( 11.95 sec) h2o_f08a.inp -17.23033252 OK ( 20.18 sec) h2o_f08b.inp -17.2320736 OK ( 17.76 sec) CH2O_stda-xtb-s_virtual_shift.inp 0.0779158 OK ( 4.51 sec) water_xTB_virtual_shift.inp 0.236164 OK ( 14.42 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-stda-force (64 of 318) done in 157.76 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-stda-force-3 h2o_f18.inp -16.6686002 OK ( 35.83 sec) h2o_f19.inp -16.67209151 OK ( 29.94 sec) h2o_f20.inp -16.67215318 OK ( 24.21 sec) h2o_f21.inp -17.01262005 OK ( 14.21 sec) h2o_f22.inp -17.13162782 OK ( 17.08 sec) h2o_f23.inp -17.19069235 OK ( 12.80 sec) h2o_f24.inp -17.19751729 OK ( 15.75 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-stda-force-3 (65 of 318) done in 149.82 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/xTB/regtest-1 ch2o.inp -7.844565703 OK ( 4.95 sec) ch2o_geo.inp -7.846529425 OK ( 0.76 sec) ch2o_lsd.inp -7.196501824 OK ( 7.66 sec) ch2o_smear.inp -7.196501824 OK ( 7.02 sec) tmol.inp -41.90845661 OK ( 5.07 sec) h2.inp -1.034582236 OK ( 3.98 sec) h2_kab.inp -0.9981670761 OK ( 3.49 sec) h2o-md.inp -185.1438571 OK ( 10.47 sec) h2o_str.inp -5.765246732 OK ( 5.56 sec) h2o-atprop.inp -185.162622 OK ( 7.54 sec) h2o-atprop0.inp -187.4549931 OK ( 1.23 sec) si_geo.inp -14.51194887 OK ( 4.84 sec) si_kp.inp -14.73191413 OK ( 14.29 sec) h2o_dimer.inp -11.54506384 OK ( 4.28 sec) ghost.inp -1.034582219 OK ( 0.58 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/xTB/regtest-1 (66 of 318) done in 81.72 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580811 OK ( 4.48 sec) He2-cdft-diag-1.inp -4.526329437 OK ( 2.79 sec) He2-cdft-diag-2.inp -4.526329531 OK ( 2.82 sec) He2-mixed-cdft-diag-1.inp 444.4931577 OK ( 1.66 sec) He2-mixed-cdft-diag-2.inp 0.1208649337 OK ( 1.37 sec) He2-mixed-cdft-diag-3.inp 444.4934713 OK ( 1.56 sec) He2-mixed-cdft-diag-5.inp 444.4934713 OK ( 1.34 sec) He2-mixed-cdft-diag-6.inp 34.27331399 OK ( 1.23 sec) He2-mixed-cdft-diag-7.inp 535.8698733 OK ( 1.26 sec) He2-cdft-alphabeta-diag-1.inp -3.044689113 OK ( 2.66 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418 OK ( 2.36 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.10079003 OK ( 1.35 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821225 OK ( 18.80 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335 OK ( 16.80 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075 OK ( 21.59 sec) He2-cdft-alphabeta-diag-md-4.inp -4.04476455 OK ( 20.83 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537 OK ( 11.21 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-diag (67 of 318) done in 114.11 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-debug-5 h2o_dip12.inp 0.1975508922 OK ( 9.88 sec) h2o_dip13.inp 0.1490383186 OK ( 5.11 sec) h2o_dip13b.inp 0.1516718317 OK ( 5.55 sec) h2o_dip13c.inp 0.1686271946 OK ( 7.16 sec) h2o_dip14.inp 0.8157458233 OK ( 20.83 sec) h2o_dip15.inp 0.176997002 OK ( 9.00 sec) h2o_dip15b.inp 0.1532607085 OK ( 13.71 sec) h2o_dip16.inp 0.1571280934 OK ( 6.91 sec) h2o_dip16b.inp 0.1312796511 OK ( 11.15 sec) h2o_dip17.inp 0.1057790504 OK ( 7.25 sec) h2o_dip18.inp 0.164232839 OK ( 5.41 sec) h2o_dip19.inp 0.1320112226 OK ( 10.02 sec) h2o_dip20.inp 0.2606203972 OK ( 8.29 sec) h2o_dip21.inp 0.176823912 OK ( 7.36 sec) h2o_dip22.inp 0.1352091642 OK ( 8.19 sec) h2o_dip23.inp 0.2926687791 OK ( 9.15 sec) h2o_dip24.inp 0.1434277946 OK ( 16.42 sec) h2o_dip25.inp 0.1490383186 OK ( 5.74 sec) h2o_dip26.inp 0.8571829439 OK ( 24.45 sec) h2o_dip27.inp 0.8535842331 OK ( 17.46 sec) h2o_dip28.inp 0.8448106301 OK ( 19.69 sec) h2o_dip32.inp 0.7482232582 OK ( 12.00 sec) h2o_dip35.inp 0.1522249946 OK ( 7.02 sec) h2o_dip36.inp 0.1522250782 OK ( 14.46 sec) h2o_dip37.inp 0.1477315732 OK ( 13.20 sec) h2o_dip38.inp -0.157891571 OK ( 31.46 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-debug-5 (68 of 318) done in 306.87 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/xTB/regtest-2 H2O-field-gopt.inp -5.769707956 OK ( 6.71 sec) H2O-field-gopt-lsd.inp -5.769707972 OK ( 6.55 sec) H2O-field.inp - OK ( 13.05 sec) H2O-field-lsd.inp -5.769592333 OK ( 0.69 sec) HF-field.inp -5.628133293 OK ( 2.62 sec) HF-field-gopt.inp -5.663678311 OK ( 4.37 sec) HF-field-debug.inp - OK ( 11.95 sec) HF-dfilter-debug.inp - OK ( 6.91 sec) HF-dfield-gopt.inp -5.660658889 OK ( 1.35 sec) HF-dfield.inp -5.660522424 OK ( 0.58 sec) HF-dfield-debug.inp - OK ( 3.47 sec) HF-loc-field.inp -5.652863033 OK ( 0.24 sec) HF-loc-field-gopt.inp -5.670046544 OK ( 4.86 sec) HF-loc-field-debug.inp - OK ( 5.61 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/xTB/regtest-2 (69 of 318) done in 68.96 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.14044134 OK ( 4.68 sec) H2O-32-xtb-ls-2.inp -46.14989722 OK ( 1.19 sec) H2O-32-xtb-ls-3.inp -92.31466215 OK ( 1.99 sec) H2O-32-xtb-ls-4.inp -92.31466097 OK ( 1.92 sec) H2O-32-xtb-ls-5.inp -92.31466182 OK ( 1.53 sec) H2O-32-xtb-ls-6.inp -92.31466097 OK ( 1.65 sec) H2O-32-xtb-ls-7.inp -92.3146618 OK ( 2.15 sec) H2O-32-xtb-ls-8.inp -92.31466182 OK ( 1.44 sec) H2O-xtb-tc2-1.inp -92.31466108 OK ( 1.18 sec) H2O-xtb-tc2-2.inp -92.31466108 OK ( 1.31 sec) H2O-32-xtb-trs4.inp -46.14989725 OK ( 1.04 sec) H2O-32-xtb-trs4-dyn.inp -46.14989725 OK ( 0.98 sec) h2o_vib.inp 1465.66469 OK ( 3.94 sec) tmol.inp -41.90845661 OK ( 6.40 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/xTB/regtest-4 (70 of 318) done in 31.40 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/xTB/regtest-3 NdF3.inp -16.3090402 OK ( 1.89 sec) h2o_rtp.inp -5.765391523 OK ( 7.70 sec) h2o_emd.inp -5.766214838 OK ( 8.03 sec) si8_wan.inp -14.36325382 OK ( 4.42 sec) si_kp.inp -14.73032999 OK ( 1.70 sec) tmol.inp -41.90845661 OK ( 8.65 sec) ch2o.inp -7.844565703 OK ( 0.92 sec) ch2o_print.inp -7.844565703 OK ( 1.53 sec) ch2o_cube.inp -7.844565703 OK ( 1.65 sec) ch2o_dens.inp -7.844565703 OK ( 1.05 sec) ch2o_loc.inp -13.55045388 OK ( 6.37 sec) ch2o_mos.inp -7.844565703 OK ( 0.60 sec) si_print.inp -14.73032999 OK ( 1.88 sec) si_band.inp -14.73032999 OK ( 1.35 sec) H2O-geo-pdos.inp -5.768724843 OK ( 0.49 sec) graphite-stm.inp -7.914032283 OK ( 5.36 sec) si_dos.inp -14.73032999 OK ( 1.64 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/xTB/regtest-3 (71 of 318) done in 55.23 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-tddfpt-force-2 h2o_f11.inp -17.08499354 OK ( 21.83 sec) h2o_f12.inp -17.23314438 OK ( 11.13 sec) h2o_f13.inp -17.21220473 OK ( 27.33 sec) h2o_f14.inp -17.07269323 OK ( 30.76 sec) h2o_f15.inp -17.18915023 OK ( 14.23 sec) h2o_f16.inp -17.18920547 OK ( 14.12 sec) h2o_f17.inp -17.20476266 OK ( 11.58 sec) h2o_f18.inp -16.70951382 OK ( 22.69 sec) h2o_f19.inp -17.21018149 OK ( 22.88 sec) h2o_f20.inp -17.18911874 OK ( 13.46 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-tddfpt-force-2 (72 of 318) done in 190.01 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/xTB/regtest-stda water_xTB.inp 0.125917 OK ( 11.51 sec) water_xTB_2.inp 0.186821 OK ( 7.77 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/xTB/regtest-stda (73 of 318) done in 19.28 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-tddfpt-force h2o_f01.inp -16.9707221 OK ( 28.98 sec) h2o_f02.inp -17.00582466 OK ( 18.50 sec) h2o_f03.inp -17.00548875 OK ( 17.29 sec) h2o_f04.inp -17.10679698 OK ( 13.85 sec) h2o_f05.inp -17.09136193 OK ( 14.46 sec) h2o_f06.inp -16.55487975 OK ( 32.33 sec) h2o_f07.inp -17.00806156 OK ( 31.43 sec) h2o_f08.inp -17.12526296 OK ( 15.52 sec) h2o_f09.inp -17.21975281 OK ( 15.47 sec) h2o_f10.inp -17.0295482 OK ( 13.39 sec) h2o_f10b.inp -17.08503047 OK ( 17.83 sec) h2o_tddfpt_newtonx.inp -17.22207884 OK ( 13.72 sec) h2o_statefollow.inp -17.23201552 OK ( 13.23 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-tddfpt-force (74 of 318) done in 245.99 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.97332797 OK ( 1.81 sec) H2O-elpa-redistribute-forced.inp -16.97332797 OK ( 1.04 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-elpa-2 (75 of 318) done in 2.85 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/xTB/regtest-debug ch2o_t01.inp 1.089157505 OK ( 2.01 sec) ch2o_t02.inp 1.089157505 OK ( 0.80 sec) ch2o_t03.inp 1.148191818 OK ( 2.05 sec) ch2o_t04.inp 1.098296622 OK ( 3.75 sec) ch2o_t05.inp 22.68436521 OK ( 0.95 sec) ch2o_t06.inp 22.97618887 OK ( 1.89 sec) ch2o_t07.inp 0.9541018349 OK ( 6.01 sec) ch2o_t08.inp 0.963128389 OK ( 7.04 sec) ch3br_nonbond_2.inp -11.78062819 OK ( 13.84 sec) ch3br_nonbond.inp -11.78062802 OK ( 0.83 sec) ch3br_atprop_nonbond.inp -11.78112909 OK ( 10.23 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/xTB/regtest-debug (76 of 318) done in 49.40 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-almo-strong atomic-water.inp -33.93945472 OK ( 13.90 sec) bn.inp -50.59995923 OK ( 9.11 sec) BNH2-sheet.inp -13.64184838 OK ( 10.24 sec) FH-chain.strong.inp -98.6388508 OK ( 10.24 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-almo-strong (77 of 318) done in 43.49 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-5 He2H-noconstraint.inp -5.883355211 OK ( 2.27 sec) He2H-cdft-state-1a.inp 1.594524947 OK ( 2.39 sec) He2H-cdft-state-1b.inp 0.5152357833 OK ( 6.55 sec) He2H-cdft-state-2a.inp 1.994632274 OK ( 4.91 sec) He2H-cdft-state-2b.inp 1.852668459 OK ( 3.37 sec) He2H-mixed-cdft-1.inp -6.848137196 OK ( 3.22 sec) He2H-mixed-cdft-2.inp -7.90368524 OK ( 2.64 sec) He2H-mixed-cdft-3.inp -5.780093247 OK ( 1.98 sec) He2H-mixed-cdft-4.inp -6.736747339 OK ( 7.98 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-5 (78 of 318) done in 35.31 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/xTB/regtest-stda-force h2o_f12.inp -5.850528424 OK ( 35.92 sec) h2o_f13.inp -5.768600886 OK ( 34.63 sec) h2o_f14.inp -5.768600886 OK ( 20.04 sec) h2o_f18.inp -5.769593107 OK ( 18.41 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/xTB/regtest-stda-force (79 of 318) done in 109.00 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.189179 OK ( 20.30 sec) h2o_f22.inp -17.206662 OK ( 13.82 sec) h2o_f23.inp -16.7130546 OK ( 32.16 sec) h2o_f24.inp -17.20661694 OK ( 26.59 sec) h2o_f26.inp -16.75786275 OK ( 21.34 sec) h2o_f27.inp -16.75664525 OK ( 32.30 sec) h2o_f28.inp -16.74272703 OK ( 17.97 sec) h2o_f29.inp -17.20900976 OK ( 11.28 sec) h2o_f30.inp -17.20343837 OK ( 21.20 sec) h2o_f31.inp -17.21362921 OK ( 25.16 sec) h2o_f32.inp -17.21068142 OK ( 22.38 sec) h2o_f33.inp -16.75717078 OK ( 18.03 sec) h2o_f34.inp -16.75710416 OK ( 16.93 sec) h2o_f35.inp -16.75717078 OK ( 15.36 sec) h2o_f36.inp -16.73841192 OK ( 26.33 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-tddfpt-force-3 (80 of 318) done in 321.14 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-tddfpt-3 ch2o_t1.inp 0.181985 OK ( 13.35 sec) ch2o_t2.inp 0.241729 OK ( 9.01 sec) ch2o_t3.inp 0.182932 OK ( 5.31 sec) ch2o_t4.inp 0.241502 OK ( 3.33 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-tddfpt-3 (81 of 318) done in 31.00 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.80635 OK ( 14.36 sec) ch2o_pbe_rks_t_tddfpt.inp 3.06218 OK ( 4.38 sec) ch2o_pbe0_rks_s_tddfpt.inp 4.07191 OK ( 11.69 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.29612 OK ( 5.17 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.96493 OK ( 9.74 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.96586 OK ( 6.57 sec) no_pbe_uks_d_tddfpt.inp 0.18686 OK ( 9.25 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-tddfpt-2 (82 of 318) done in 61.15 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/xTB/regtest-5 AdeThyvdW.inp -58.89501875 OK ( 109.82 sec) ice.inp -46.30708081 OK ( 10.97 sec) ice2.inp -46.30708081 OK ( 16.65 sec) Ru_geo.inp -7.012454813 OK ( 9.45 sec) ef_stress1.inp - OK ( 26.18 sec) ef_stress2.inp - OK ( 5.65 sec) ef_stress3.inp - OK ( 28.40 sec) ef_stress4.inp - OK ( 5.69 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/xTB/regtest-5 (83 of 318) done in 212.81 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-stda CH2O_none.inp 0.00245398 OK ( 15.49 sec) CH2O_s1.inp 0.00464871 OK ( 18.66 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-stda (84 of 318) done in 34.15 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Pimd/regtest-2 water-micro-helium.inp 0.001071348962 OK ( 29.29 sec) water-micro-helium-therminit.inp 0.001071374994 OK ( 33.60 sec) w512_pint_nose.inp 9.578071153 OK ( 2.34 sec) w512_pint_gle.inp -3.5646497 OK ( 2.86 sec) w512_pint_pile.inp 3.107998057 OK ( 3.68 sec) w512_pint_piglet.inp 218.9911465 OK ( 23.65 sec) w512_pint_qtb_fp0.inp 3.109715263 OK ( 4.71 sec) w512_pint_qtb_fp1.inp 3.110270402 OK ( 4.65 sec) w512_pint_qtb_fp1-1.restart 3.15487592 OK ( 5.97 sec) centroid_velocity_init.inp 0.3299975199 OK ( 0.42 sec) he32_density.inp -2.141557593e-05 OK ( 2.72 sec) he32_only_worm.inp 0.0003284803258 OK ( 23.18 sec) he32_only_worm_restart.inp 0.0003105689382 OK ( 18.86 sec) water-in-helium-worm.inp -0.0004243530344 OK ( 18.30 sec) water-in-helium-striding.inp 0.09214963489 OK ( 17.44 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Pimd/regtest-2 (85 of 318) done in 191.64 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Pimd/regtest-1 h2o_pint_fist_nose.inp 0.01072113287 OK ( 0.36 sec) h2o_pint_fist_nose_restart.inp 0.01072368584 OK ( 0.40 sec) h2o_pint_qs_nve.inp -17.13740405 OK ( 10.17 sec) h2o_pint_qs_nose.inp -17.12953708 OK ( 6.63 sec) h2o_pint_qs_nose_restart.inp -17.12953688 OK ( 5.89 sec) h2o_pint_exact_harm.inp 0.00285427771 OK ( 0.15 sec) h2o_pint_rpmd.inp 0.01150348773 OK ( 0.14 sec) h2o_pint_constraints_nose.inp 0.009752748812 OK ( 0.16 sec) h2o_pint_constraints_exact.inp 0.002812781208 OK ( 0.14 sec) h2o_pint_beadwise_constraints_exact.inp 0.002656664555 OK ( 0.16 sec) he32_only.inp -2.141557593e-05 OK ( 27.94 sec) he32_only_restart.inp -1.437723666e-05 OK ( 44.14 sec) water-in-helium.inp 0.001071754682 OK ( 33.96 sec) water-in-helium-restart.inp 0.001071612015 OK ( 40.95 sec) water-in-helium-lastforce.inp 0.001070816683 OK ( 35.03 sec) h2o_cmd_nose.inp 0.02504992648 OK ( 2.35 sec) h2o_cmd_pile.inp 0.006724687766 OK ( 2.20 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Pimd/regtest-1 (86 of 318) done in 210.77 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-stress H2O_stress_an.inp -0.5255529733 OK ( 9.63 sec) H2O_stress_numdiag_mme.inp 0.07715862503 OK ( 10.44 sec) H2_stress_num.inp -3.157087759 OK ( 14.76 sec) H2_stress_num_mme.inp -1.100039785 OK ( 11.58 sec) CH3_stress_an.inp 16.63903917 OK ( 24.66 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-stress (87 of 318) done in 71.07 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-kg H2_MD.inp -3.154884543 OK ( 12.57 sec) H2_MD-2.inp -3.154887175 OK ( 10.06 sec) H2_MD-3.inp -2.128219668 OK ( 5.58 sec) H2-libxc.inp -3.045353064 OK ( 1.18 sec) H2-libxc-ot.inp -3.045353064 OK ( 3.97 sec) H2-libxc-diag.inp -3.045353064 OK ( 1.35 sec) geo-phase-1.inp -2.22962913 OK ( 11.19 sec) geo-phase-2.inp - OK ( 0.14 sec) H2_KG-1.inp -3.085715087 OK ( 1.01 sec) H2_KG-2.inp -3.226998435 OK ( 3.98 sec) H2_H2O-xcLC.inp -18.14382555 OK ( 4.92 sec) H2_H2O-xcLLP.inp -18.14353497 OK ( 3.69 sec) H2_H2O-xcPW86.inp -18.14304334 OK ( 3.89 sec) H2_H2O-xcPW91.inp -18.14266822 OK ( 3.98 sec) H2_H2O-xcT92.inp -18.14372464 OK ( 4.10 sec) H2_H2O_ks.inp -18.13022962 OK ( 3.54 sec) H2_H2O_lsks.inp -18.13022586 OK ( 3.82 sec) H2-none.inp -3.359680147 OK ( 3.50 sec) H2_H2O-vdW.inp -18.14900339 OK ( 3.75 sec) H2_H2O-lri.inp 0.00011458 OK ( 8.90 sec) H2_H2O-kglri.inp -18.31574299 OK ( 7.77 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-kg (88 of 318) done in 102.90 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-p-efield H2O-field-gopt.inp -16.82099421 OK ( 5.30 sec) H2O-field-gopt-lsd.inp -16.84348813 OK ( 4.55 sec) H2O-field.inp -15.9032015 OK ( 0.66 sec) H2O-field-lsd.inp -15.92914916 OK ( 1.09 sec) HF-field.inp -24.70767796 OK ( 8.23 sec) HF-field-gopt.inp -24.70292863 OK ( 21.94 sec) HF-field-debug.inp - OK ( 45.86 sec) HF-dfilter-debug.inp - OK ( 26.03 sec) HF-dfield-gopt.inp -24.70417206 OK ( 24.55 sec) HF-dfield.inp -24.7040434 OK ( 10.53 sec) HF-dfield-debug.inp - OK ( 38.26 sec) HF-loc-field.inp -24.70412191 OK ( 10.88 sec) HF-loc-field-gopt.inp -24.72100063 OK ( 30.94 sec) HF-loc-field-debug.inp - OK ( 22.08 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-p-efield (89 of 318) done in 250.92 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ec-force N2_t01.inp -19.81197882 OK ( 7.81 sec) N2_t02.inp -19.81193992 OK ( 7.78 sec) N2_t03.inp -19.81193992 OK ( 7.64 sec) N2_t04.inp -19.91950765 OK ( 5.44 sec) N2_t05.inp -19.45601327 OK ( 9.78 sec) N2_t06.inp -19.89228099 OK ( 13.40 sec) N2_t07.inp -19.44508293 OK ( 6.88 sec) N2_t08.inp -19.54242231 OK ( 4.66 sec) N2_t08b.inp -19.54242225 OK ( 7.57 sec) N2_t09.inp -19.52266036 OK ( 7.26 sec) N2_t10.inp -19.10767136 OK ( 8.10 sec) N2_t11.inp -19.87201569 OK ( 19.98 sec) N2_t12.inp -19.87215956 OK ( 18.35 sec) N2_t13.inp -19.87400375 OK ( 18.12 sec) N2_t14.inp -19.87377227 OK ( 18.46 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ec-force (90 of 318) done in 161.22 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-tddfpt-4 test01.inp 0.976371 OK ( 7.49 sec) test02.inp 1.02132 OK ( 6.76 sec) test03.inp 1.02132 OK ( 8.19 sec) test04.inp 1.02641 OK ( 15.33 sec) test05.inp 1.01974 OK ( 12.63 sec) test06.inp 1.02171 OK ( 15.98 sec) test07.inp 1.01792 OK ( 12.61 sec) test08.inp 1.0312 OK ( 22.21 sec) test09.inp 1.01371 OK ( 19.84 sec) test10.inp 0.997064 OK ( 17.23 sec) test11.inp 1.05541 OK ( 22.99 sec) test12.inp 1.05058 OK ( 12.44 sec) test13.inp 1.05541 OK ( 12.85 sec) test14.inp 1.05058 OK ( 9.44 sec) test15.inp 1.09231 OK ( 22.57 sec) test16.inp 1.06367 OK ( 17.18 sec) test17.inp 1.70669 OK ( 12.46 sec) test18.inp 1.6967 OK ( 14.39 sec) test19.inp 1.21034 OK ( 11.66 sec) test20.inp 1.20983 OK ( 8.19 sec) test21.inp 1.05522 OK ( 10.68 sec) test22.inp 1.09138 OK ( 13.35 sec) test23.inp 1.09395 OK ( 15.41 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-tddfpt-4 (91 of 318) done in 321.88 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-4 H2O-5.inp -17.14546536 OK ( 3.65 sec) H2O-6.inp -17.14603642 OK ( 1.78 sec) H2-geo-1.inp -0.5853180852 OK ( 1.63 sec) H2-geo-2.inp -1.123652437 OK ( 4.67 sec) H2-geo-3.inp -1.123645498 OK ( 3.23 sec) H2-geo-4.inp -1.091085736 OK ( 13.10 sec) H2-geo-5.inp -1.151548651 OK ( 15.53 sec) Cu.inp -64.51883503 OK ( 7.06 sec) H2O-debug-1.inp -8.120845918 OK ( 8.94 sec) H2O-debug-2.inp -16.00183627 OK ( 6.34 sec) H2O-debug-3.inp -15.74262975 OK ( 3.14 sec) H2O-debug-4.inp -15.74262975 OK ( 3.54 sec) H2O-debug-5.inp -0.5351298661 OK ( 9.20 sec) H2O-debug-6.inp -0.5351259941 OK ( 8.88 sec) H2O-debug-7.inp -34.0112205 OK ( 8.07 sec) C2H4-meta.inp -14.34735861 OK ( 3.43 sec) test-pdb.inp -115.7799696 OK ( 3.48 sec) H2O+SC.inp - OK ( 2.69 sec) spin_restraint.inp -4.638688025 OK ( 5.72 sec) H2O-meta_g.inp -17.16168354 OK ( 4.22 sec) H2O-meta_hydro.inp -77.65379786 OK ( 10.19 sec) H2O-7.inp -17.14737299 OK ( 2.25 sec) H2O_wavelet_free.inp -16.59417145 OK ( 1.02 sec) H2O_wavelet_free2.inp -16.58217277 OK ( 0.94 sec) H2O_wavelet_XZ.inp -16.58705135 OK ( 0.81 sec) NO2-EFG-1.inp 0.289520635 OK ( 2.41 sec) H2O-8.inp -16.99998002 OK ( 0.54 sec) H2O-9.inp -17.16151289 OK ( 2.60 sec) H.inp -0.4034550831 OK ( 0.69 sec) basis_none_1.inp -17.10569679 OK ( 11.91 sec) basis_none_2.inp -17.11076727 OK ( 8.57 sec) cell-1.inp -21.04955836 OK ( 1.30 sec) cell-2.inp -21.04965587 OK ( 1.20 sec) He3_multi_ddapc.inp -7.334966945 OK ( 2.82 sec) N.inp -9.66927782 OK ( 0.57 sec) N_notfixedMM.inp -9.660800479 OK ( 0.60 sec) h2o-otdiag.inp -17.09951347 OK ( 12.19 sec) h2o-diag.inp -16.10105776 OK ( 0.43 sec) h2o-diag-sub.inp -17.10796281 OK ( 0.99 sec) h2o-otdiag-lsd.inp -12.43939517 OK ( 8.94 sec) H2O-extpot.inp -17.14000272 OK ( 3.87 sec) H-extpot.inp 0.3675831492 OK ( 0.76 sec) H2O-analytic_vee.inp -17.16508983 OK ( 4.01 sec) H2O-read_cube.inp -17.16506959 OK ( 2.41 sec) 2H2O_meta_welltemp.inp -34.16302155 OK ( 5.10 sec) ND3_meta_welltemp.inp -11.80921592 OK ( 1.53 sec) H2O-gapw.inp -17.13880432 OK ( 2.09 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-4 (92 of 318) done in 209.05 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.13238101 OK ( 8.53 sec) H2_H2O_ec.inp -18.46410863 OK ( 10.57 sec) H2_H2O_ecprim.inp -18.40710254 OK ( 15.32 sec) 2H2O_ecmao.inp -34.08389017 OK ( 27.84 sec) 2H2O_ecmao2.inp -34.44371152 OK ( 35.67 sec) HF_ec_dipole.inp -24.89170604 OK ( 11.18 sec) HF_ec_voronoi.inp -24.89170604 OK ( 12.23 sec) HF2_ec_voronoi.inp -49.78971617 OK ( 23.79 sec) HF_ec_field.inp -24.8908706 OK ( 13.01 sec) H2O_ec_trs4.inp -17.29685308 OK ( 7.51 sec) N2_ec_tc2.inp -19.81476214 OK ( 5.16 sec) H2O_ec_sign.inp -17.29685283 OK ( 7.70 sec) H2O_ec_otdiag_gs.inp -17.21553387 OK ( 5.37 sec) H2O_ec_otdiag_atomic.inp -17.26295379 OK ( 8.75 sec) N2_ec.inp -19.90884525 OK ( 7.18 sec) H2O_ec.inp -17.26295379 OK ( 10.16 sec) H2_H2O_KSKGeH_AO_grad.inp 0.0199131 OK ( 8.58 sec) H2_H2O_KSKGeH_MO_grad.inp 0.02066929 OK ( 9.08 sec) H2_H2O_LSKGaH_AO_grad.inp 0.24253827 OK ( 6.02 sec) H2_H2O_LSKGaH_MO_grad.inp 0.24256217 OK ( 5.83 sec) H2_H2O_KSKGeH_AO_an.inp 195.0429851 OK ( 11.46 sec) H2_H2O_KSKGeH_MO_an.inp -0.9061007745 OK ( 15.43 sec) H2_H2O_LSKGaH_AO_an.inp 149.0079965 OK ( 8.99 sec) H2_H2O_LSKGaH_MO_an.inp 149.1078341 OK ( 9.67 sec) H2O_KSH_MO_an.inp 45.01181373 OK ( 5.61 sec) H2O_KSH_AO_numdiag.inp -2.41849782 OK ( 9.08 sec) N2_ec-hfx.inp -19.81584357 OK ( 7.55 sec) N2_ec-hfx-admm.inp -19.8434175 OK ( 14.92 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ec (93 of 318) done in 322.19 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/DFTB/regtest-scc-2 base1.inp -4.08611633 OK ( 3.00 sec) base2.inp -4.086116302 OK ( 9.47 sec) base3.inp -4.085197156 OK ( 13.68 sec) str1.inp -4.086129009 OK ( 5.36 sec) str2.inp -32.67544574 OK ( 30.98 sec) str3.inp -4.085215506 OK ( 28.55 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/DFTB/regtest-scc-2 (94 of 318) done in 91.05 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/DFTB/regtest-scc ch2o-1.inp -5.762509627 OK ( 1.97 sec) ch2o-2.inp -5.750873689 OK ( 0.29 sec) ch2o-3.inp -5.754630608 OK ( 0.96 sec) H+.inp 0.2349995295 OK ( 0.43 sec) ch2o-4.inp -5.750873698 OK ( 2.22 sec) ch2o-5.inp -5.754630634 OK ( 4.25 sec) ch2o.inp -5.750873918 OK ( 0.15 sec) ch2o-r.inp -5.750873918 OK ( 0.10 sec) ch2o-p.inp -5.750873918 OK ( 0.93 sec) co.inp -5.049808951 OK ( 1.08 sec) h2o-1.inp -130.5570116 OK ( 3.82 sec) h2o-2.inp -130.5467146 OK ( 1.92 sec) h2o-3.inp -130.5313545 OK ( 3.64 sec) h2o-4.inp -130.557012 OK ( 2.61 sec) h2o.inp -130.4137813 OK ( 1.16 sec) h2o_hb_corr.inp -12.22019538 OK ( 6.98 sec) ch2o-ot1.inp -5.758177607 OK ( 0.70 sec) ch2o-ot2.inp -5.603009758 OK ( 0.55 sec) ch2o-ot3.inp -5.742387139 OK ( 0.39 sec) ch2o-ot4.inp -5.714822833 OK ( 0.34 sec) ch2o-ot6.inp -5.725190226 OK ( 0.29 sec) h2o-5.inp -130.5570116 OK ( 2.88 sec) test-lsd.inp -5.758787025 OK ( 3.37 sec) fa_atprop.inp -5.754630732 OK ( 0.81 sec) fa2_atprop.inp -5.750873918 OK ( 0.18 sec) h2o_atprop.inp -130.5560941 OK ( 7.08 sec) h2o_md.inp -130.4351152 OK ( 4.37 sec) h2o_emd.inp -4.065227542 OK ( 9.36 sec) h2o_rtp.inp -4.065528557 OK ( 3.23 sec) c2h2_emd_mix.inp -3.915844413 OK ( 15.20 sec) h2o_hb_corr_1.inp -12.22019538 OK ( 5.06 sec) h2o_hb_corr_2.inp -12.22963139 OK ( 5.24 sec) h2o_disp1.inp -130.4137813 OK ( 1.64 sec) h2o_disp2.inp -130.7583561 OK ( 1.44 sec) h2o_disp3.inp -130.7654298 OK ( 5.37 sec) h2o-6.inp -131.2533725 OK ( 6.01 sec) h2o-7.inp -131.2653676 OK ( 7.80 sec) h2o-atprop1.inp -130.7776363 OK ( 6.74 sec) h2o-atprop2.inp -131.6809955 OK ( 6.28 sec) h2o-atprop3.inp -131.3346589 OK ( 4.78 sec) c_kp1.inp -13.76936383 OK ( 8.21 sec) c_kp2.inp -13.76786044 OK ( 7.14 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/DFTB/regtest-scc (95 of 318) done in 146.95 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-rel h2o-1.inp -75.93975428 OK ( 7.25 sec) h2o-2.inp -75.93978939 OK ( 3.39 sec) h2o-3.inp -75.94409355 OK ( 10.31 sec) h2o-4.inp -75.95928404 OK ( 12.76 sec) h2o-5.inp -75.51398967 OK ( 15.88 sec) Hg_rel.inp -19596.66536 OK ( 21.20 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-rel (96 of 318) done in 70.79 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 12.01 sec) hcn_ts_r.inp 0.0841824075 OK ( 6.72 sec) hcn_ts_kdimer.inp -0.000664845 OK ( 7.56 sec) hcn_ts_fix_e.inp -0.0641023948 OK ( 18.85 sec) hcn_ts_fix_x.inp 1.22 OK ( 16.30 sec) hcn_ts_fix_y.inp -0.0003 OK ( 17.37 sec) hcn_ts_fix_z.inp - OK ( 16.35 sec) hcn_md.inp -16.50121472 OK ( 12.40 sec) hcn_meta_coord.inp -16.65113632 OK ( 15.28 sec) hcn_meta_chaincoord.inp -16.64019903 OK ( 12.71 sec) hcn_meta_chaincoord_kind.inp -16.64019903 OK ( 15.78 sec) H2O_meta_pop.inp -17.15519749 OK ( 18.62 sec) H2O_meta_langevin.inp -17.16840563 OK ( 19.65 sec) Au13ico_mtd.inp -433.3235579 OK ( 39.60 sec) Au12_rmsd_AB_mtd.inp -397.7948188 OK ( 15.07 sec) Au12_rmsd_A_mtd.inp -397.7760692 OK ( 15.09 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-2-3 (97 of 318) done in 259.36 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866 OK ( 11.26 sec) H2O-ls-emd-ewindow.inp 0.05293807928 OK ( 6.96 sec) H2O-ls-emd-ngs.inp -17.0255072 OK ( 3.82 sec) H2O-ls-rtp-bch.inp -17.08907707 OK ( 3.69 sec) H2O-ls-rtp.inp -17.08907733 OK ( 6.54 sec) H2O-ls-rtp-scf-restart.inp -17.08907733 OK ( 2.02 sec) H2O-ls-emd-scf-restart.inp -17.08906866 OK ( 3.07 sec) H2O-ls-emd-mcweeny.inp -17.08906866 OK ( 7.85 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987 OK ( 3.11 sec) emd-KG.inp -18.11820169 OK ( 6.75 sec) H2plus-ls-rtp.inp -0.5280970645 OK ( 6.18 sec) H2plus-ls-rtp2.inp -0.536241617 OK ( 7.19 sec) H2O-ls-emd-mixing.inp -17.08894043 OK ( 30.45 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372557 OK ( 25.70 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ls-rtp (98 of 318) done in 124.58 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/ATOM/regtest-pseudo C-HF-q4.inp 7.454122743 OK ( 7.28 sec) C-HF-q4-semi.inp 7.453233137 OK ( 5.82 sec) C-rsPBE-q4-semi.inp 7.373875956 OK ( 5.03 sec) C-rsPBE-q4-num.inp 7.373875886 OK ( 2.49 sec) C-rsPBE-q4-num-herm.inp 7.373875951 OK ( 1.74 sec) H-B3LYP-q1.inp 2.542863468 OK ( 8.15 sec) O-B97-q6.inp 30.48191879 OK ( 7.02 sec) O-PBE0-q6.inp 2038.860296 OK ( 4.84 sec) O_KG.inp 0.09385716534 OK ( 0.08 sec) C_nlcc_1.inp -6.84135038 OK ( 0.08 sec) C_nlcc_2.inp -6.886838337 OK ( 0.27 sec) C_nlcc_3.inp 21.52489924 OK ( 5.21 sec) C_nlcc_4.inp 1463.244009 OK ( 17.12 sec) upf1.inp -5.352864658 OK ( 0.41 sec) upf2.inp -5.36388612 OK ( 0.43 sec) ecp1.inp -5.362932802 OK ( 0.08 sec) ecp2.inp -5.362932802 OK ( 0.08 sec) ecp3.inp -14.88276637 OK ( 0.08 sec) C_basis1.inp -37.74772165 OK ( 0.14 sec) C_basis2.inp -37.72883537 OK ( 0.05 sec) C_basis3.inp -13.92378274 OK ( 0.15 sec) C_grb.inp -5.360945665 OK ( 0.32 sec) C_grb2.inp -5.360945665 OK ( 0.41 sec) Li_NLCC.inp 0.5527955347 OK ( 1.47 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/ATOM/regtest-pseudo (99 of 318) done in 68.76 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hfx H2O-hfx-1.inp -75.88215405 OK ( 2.84 sec) H2O-hfx-2.inp -75.88215405 OK ( 2.08 sec) H2O-hfx-3.inp -75.90339016 OK ( 2.21 sec) CH-hfx-md.inp -38.26470346 OK ( 7.23 sec) CH-hfx-md-2.inp -38.26470346 OK ( 5.50 sec) H2O_pw.inp -3.720418863 OK ( 2.80 sec) H2O_pw_a.inp -3.727011471 OK ( 2.36 sec) H2O_pw_b.inp -1.904670647 OK ( 2.00 sec) 4H2O-disk.inp -301.756107 OK ( 9.78 sec) 4H2O-mix-disk-ram.inp -301.756107 OK ( 3.82 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.756107 OK ( 6.51 sec) H2O-hfx-emd.inp -16.87592804 OK ( 25.72 sec) H2O-hfx-emd-restart.inp -16.87592804 OK ( 8.97 sec) H2O-hfx-emd-ngs.inp -15.41490258 OK ( 12.95 sec) H2O-hfx-atprop.inp -16.95511513 OK ( 2.39 sec) H2O-hfx-ls-emd.inp -16.83980279 OK ( 22.41 sec) H2O-hfx-ls-rtp.inp -16.83980778 OK ( 16.41 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778 OK ( 6.38 sec) H2O-hfx-ls-emd-bch.inp -16.8398024 OK ( 10.26 sec) H2O-hfx-ls-emd-ngs.inp -16.74965229 OK ( 15.19 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hfx (100 of 318) done in 167.79 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-7-1 uo2_shell_nve.inp -118.5207986 OK ( 1.32 sec) uo2_shell_nve_r.inp -118.5271868 OK ( 1.28 sec) uo2_shell_nvt.inp -118.4916179 OK ( 1.31 sec) uo2_shell_nvt_res.inp -118.4522337 OK ( 1.90 sec) uo2_shell_nvt_res_2.inp -118.4563662 OK ( 1.82 sec) uo2_shell_npti_b.inp -118.4746018 OK ( 1.33 sec) uo2_shell_npti.inp -118.4799803 OK ( 1.42 sec) uo2_shell_npt300.inp -118.4805435 OK ( 1.27 sec) uo2_shell_npt_msd.inp -118.5007665 OK ( 0.11 sec) uo2_nvt-1.inp -14.81870643 OK ( 0.30 sec) uo2_nvt.inp -14.81239534 OK ( 0.32 sec) uo2_nvt_0.inp -0.400382176 OK ( 0.55 sec) uo2_nvt_1.inp -7.090952132 OK ( 0.21 sec) uo2_nvt_2.inp -7.086975166 OK ( 0.62 sec) uo2_nvt_3.inp -7.079331274 OK ( 0.60 sec) uo2_nvt_4.inp -7.083256549 OK ( 0.64 sec) uo2_shell_nvt_shnose.inp -118.4908395 OK ( 1.24 sec) uo2_shell_nvt_shnose_r.inp -118.4569796 OK ( 1.16 sec) uo2_shell_nvt_shnose_b.inp -118.4801594 OK ( 1.28 sec) uo2_shell_nvt_shnose_c.inp -118.4826098 OK ( 1.27 sec) uo2_shell_nvt_shnosemass.inp -118.4801594 OK ( 1.47 sec) uo2_shell_nvt_shnosemass_r.inp -118.4393371 OK ( 1.78 sec) uo2_shell_nve_shnose.inp -118.4865997 OK ( 2.18 sec) uo2_shell_nvt_tkind.inp -118.4916179 OK ( 1.23 sec) uo2_shell_nvt_tkind_1.inp -118.4916179 OK ( 1.40 sec) uo2_shell_nvt_shCSVR.inp -118.475372 OK ( 1.45 sec) uo2_shell_nvt_shCSVR_NOSE.inp -118.4908395 OK ( 1.34 sec) uo2_shell_nvt_shCSVR_R.inp -118.4341293 OK ( 1.42 sec) uo2_shell_npe_1.inp -118.5204831 OK ( 1.32 sec) uo2_shell_npe_2.inp -118.4831922 OK ( 1.37 sec) uo2_shell_npe_2res.inp -118.4476114 OK ( 1.39 sec) uo2_shell_npe_3.inp -118.5126748 OK ( 1.33 sec) uo2_shell_npe_4.inp -118.5129457 OK ( 1.31 sec) uo2_shell_npe_5.inp -118.4817555 OK ( 1.26 sec) uo2_shell_npe_6.inp -118.4832738 OK ( 1.37 sec) uo2_shell_nve_vdt.inp -118.5287147 OK ( 3.36 sec) uo2_shell_nve_vdt_r.inp -118.5253194 OK ( 3.14 sec) uo2_shell_npt_vdt.inp -118.2649701 OK ( 3.56 sec) uo2_shell_npt_vdt_2.inp -117.9980803 OK ( 3.23 sec) uo2_shell_nve_dsc.inp -117.6743976 OK ( 2.35 sec) uo2_shell_npt_dsc.inp -118.0682365 OK ( 5.60 sec) uo2_shell_nve_zbl.inp -118.4823043 OK ( 2.01 sec) uo2_shell_nve_cascade.inp -118.4976939 OK ( 2.36 sec) UO2-4x4x4-core-forces.inp - OK ( 1.37 sec) UO2-4x4x4-core-shell-debug.inp 2.304767e-06 OK ( 1.75 sec) UO2-4x4x4-shell-forces.inp - OK ( 1.21 sec) UO2-4x4x4-autofit.inp -948.2409502 OK ( 1.74 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.17 sec) UO2-2x2x2-conn_user_nvt.inp -77.45103639 OK ( 0.36 sec) UO2-2x2x2-coord-0.inp -77.46109647 OK ( 0.17 sec) UO2-2x2x2-coord-1.inp -77.46109647 OK ( 0.18 sec) UO2-2x2x2-coord-2.inp -77.46109647 OK ( 0.25 sec) UO2-2x2x2-coord-3.inp -77.46109647 OK ( 0.24 sec) UO2-2x2x2-coord-scaled-1.inp -77.46109648 OK ( 0.22 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-7-1 (101 of 318) done in 74.83 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -663.3972841 OK ( 75.48 sec) tyrosine_NVT.inp -481.7160599 OK ( 24.65 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/SE/regtest-force-mixing (102 of 318) done in 100.14 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.517980836 OK ( 15.99 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.517980835 OK ( 23.50 sec) H2O-ADMMP-OPTX.inp -16.85527517 OK ( 3.28 sec) H2O-ADMMS.inp -16.85334184 OK ( 5.95 sec) H2O-ADMMQ_debug_forces.inp -16.86300164 OK ( 60.92 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183 OK ( 80.04 sec) O2-triplett-ADMMS.inp -31.21968911 OK ( 24.64 sec) H2O-ADMMS-OPTX.inp -16.85655784 OK ( 10.22 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-admm-qps (103 of 318) done in 224.54 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 4.64 sec) H2O_pao_exp.inp -17.20270083 OK ( 29.54 sec) H2O_pao_fock.inp -17.20270081 OK ( 51.45 sec) H2O_pao_rotinv.inp -17.20269213 OK ( 261.04 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 1.60 sec) H2O_pao_gth.inp -17.20268475 OK ( 103.18 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 1.69 sec) H2O_pao_exp_cluster_sp.inp -17.20270094 OK ( 0.85 sec) H2O_pao_exp_sp.inp -17.20270072 OK ( 0.93 sec) H2O_pao_exp_cluster_MD.inp -17.20232034 OK ( 54.20 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 17.15 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 37.31 sec) H2O_pao_rotinv_hybrid.inp -17.20269407 OK ( 103.52 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 5.55 sec) H2O_ref2.inp -17.20282238 OK ( 2.94 sec) H2O_pao_rotinv_restart.inp -17.20281135 OK ( 1.56 sec) H2O_pao_check_grad.inp - OK ( 63.10 sec) H2O_pao_mixing.inp -17.20469795 OK ( 30.48 sec) H2O_pao_minimal.inp -17.14003123 OK ( 1.54 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-pao-2 (104 of 318) done in 772.26 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802 OK ( 7.71 sec) Ar_mixed_planar.inp -21.07446762 OK ( 5.42 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642934 OK ( 1.14 sec) Ar_spatial_dep_dielec.inp -33.08869361 OK ( 4.81 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806 OK ( 12.46 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ps-implicit-1-3 (105 of 318) done in 31.53 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 3.74 sec) si8_broy_stm.inp -30.92831595 OK ( 3.34 sec) si8_broy_wc.inp 1902.347339 OK ( 4.98 sec) si8_broy_wc_crazy.inp 149.4749286 OK ( 14.25 sec) si8_broy_wc_crazy_ene.inp 154.1072049 OK ( 17.82 sec) si8_broy_dav_t300.inp -30.97124289 OK ( 7.92 sec) si8_broy_dav_t300_r.inp -31.06536105 OK ( 6.92 sec) si8_broy_dav_t5000_r.inp -31.15851464 OK ( 5.90 sec) si8_broy_dav_t300_lsd.inp -30.97300207 OK ( 5.85 sec) si8_broy_std_md.inp -31.06548771 OK ( 6.86 sec) si8_broy_dav_md.inp -31.07283551 OK ( 7.61 sec) si8_broy_davsparse_md.inp -31.06607603 OK ( 6.83 sec) si8_broy_ch.inp -30.95911274 OK ( 6.20 sec) mao_1.inp -34.30168602 OK ( 14.44 sec) mao_2.inp -34.30168602 OK ( 12.01 sec) mao_3.inp -34.30168602 OK ( 14.23 sec) mao_4.inp -16.76483187 OK ( 12.99 sec) mao_5.inp -17.15424637 OK ( 2.62 sec) local_energy.inp -34.30165996 OK ( 3.34 sec) local_stress.inp -31.06560243 OK ( 8.60 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-8 (106 of 318) done in 166.44 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-grad-1 H2O_grad_mme.inp -16.76697307 OK ( 18.74 sec) H2O_grad_gpw.inp -16.99004964 OK ( 30.08 sec) HF_dipole.inp -24.66045466 OK ( 16.78 sec) H2_H2_no_freeHFX.inp -2.307710999 OK ( 9.81 sec) H2_MP2_debug.inp -1.146241032 OK ( 19.68 sec) H2O_grad_ri-hfx.inp -16.76437041 OK ( 15.62 sec) H2O_grad_blksize.inp -16.99004964 OK ( 22.86 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-grad-1 (107 of 318) done in 133.57 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324627 OK ( 20.30 sec) H2O_mixed_periodic_planar.inp -17.23057684 OK ( 16.33 sec) H2O_spatial_rho_dep_dielec.inp -17.2244645 OK ( 8.46 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ps-implicit-2-2 (108 of 318) done in 45.09 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ot C2H4-init.inp -12.67942274 OK ( 5.14 sec) C2H4.inp -13.40449179 OK ( 7.23 sec) He2_ddapc_constraint.inp -5.124097176 OK ( 6.05 sec) He2_ddapc_constraint-2.inp -45.9391965 OK ( 4.55 sec) He2_ddapc_constraint-3.inp -6.837364082 OK ( 5.16 sec) He2_none.inp -5.143076556 OK ( 3.01 sec) He2_none_full_all.inp -5.146334194 OK ( 9.52 sec) He2_none_full_single.inp -5.146352965 OK ( 6.78 sec) He2_none_full_inverse.inp -5.146353215 OK ( 13.07 sec) He2_lumos.inp - OK ( 39.58 sec) H2O-geo-ot-evals.inp -16.7977986 OK ( 3.45 sec) H2O-geo-ot-mols.inp -33.56384349 OK ( 7.90 sec) H2O-geo-ot-pdos.inp -17.11010057 OK ( 5.19 sec) H2O-geo-pdos.inp -17.11090886 OK ( 2.75 sec) H2O-geo-pdos_comp.inp -17.11090886 OK ( 17.31 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057 OK ( 19.72 sec) H2O-geo-pdos_comp_list.inp -17.11090886 OK ( 11.53 sec) H2O-geo-ot-lumo-all.inp -17.08951227 OK ( 14.64 sec) sic_ddapc_rt.inp -13.49756236 OK ( 2.97 sec) He2_ddapc_constraint-4.inp -5.113069845 OK ( 5.97 sec) H2-BECKE-MD.inp -1.223433532 OK ( 23.90 sec) H2-diffBECKE-ET_coupling.inp -1.242579463 OK ( 13.81 sec) sic_energy.inp -16.68885651 OK ( 5.17 sec) C2H4-elf.inp -13.40989428 OK ( 1.69 sec) He_a_xyz.inp -2.798929716 OK ( 0.53 sec) He_a_xz.inp -2.798924187 OK ( 0.53 sec) He_a_yz.inp -2.798924187 OK ( 0.46 sec) He_a_xy.inp -2.798924187 OK ( 0.50 sec) He_a_x.inp -2.798929886 OK ( 0.57 sec) He_a_y.inp -2.798929886 OK ( 0.52 sec) He_a_z.inp -2.798929886 OK ( 0.44 sec) H2O-geo-dos-1.inp -17.11090886 OK ( 4.92 sec) H2O-geo-dos-2.inp -17.11090886 OK ( 4.48 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ot (109 of 318) done in 249.03 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-plus_u H2O-rks-diag.inp 0.008103881426 OK ( 4.52 sec) H2O-rks-otcg.inp 0.008104246193 OK ( 6.04 sec) H2O-uks-diag.inp 0.007082609769 OK ( 2.69 sec) H2O-uks-otcg.inp 0.007082567452 OK ( 7.57 sec) H2O-rks-diag-mulliken.inp 0.0401646103 OK ( 4.32 sec) H2O-rks-otcg-mulliken.inp 0.04016161492 OK ( 23.81 sec) H2O-uks-diag-mulliken.inp 0.04340509184 OK ( 4.88 sec) H2O-uks-otcg-mulliken.inp 0.04340807378 OK ( 39.82 sec) H2O-rks-diag-lowdin.inp 0.07674874415 OK ( 3.48 sec) H2O-rks-otcg-lowdin.inp 0.07674870925 OK ( 0.63 sec) H2O-uks-diag-lowdin.inp 0.08364867485 OK ( 2.26 sec) H2O-uks-otcg-lowdin.inp 0.08365011953 OK ( 3.35 sec) H2O-rks-u_ramping.inp 0.04016157908 OK ( 11.81 sec) H2O-uks-u_ramping.inp 0.0401667256 OK ( 24.28 sec) H2O-rks-u_ramping_reset.inp 0.04016030372 OK ( 17.20 sec) H2O-uks-u_ramping_reset.inp 0.04016518519 OK ( 27.47 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-plus_u (110 of 318) done in 184.11 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-3 H+.inp 0.01842623371 OK ( 0.59 sec) H+.TI.inp 0.01842623371 OK ( 0.43 sec) He2H-.inp -0.6421958419 OK ( 0.46 sec) H+-bloechl.inp 0.01842328533 OK ( 0.29 sec) He2H-bloechl-md.inp -0.5385580772 OK ( 0.64 sec) He2H-bloechl.inp -0.3399844872 OK ( 0.31 sec) H2O-bloechl.inp -17.15579834 OK ( 2.67 sec) H2O-bloechl-Spl.inp -17.15578543 OK ( 1.99 sec) H2O-bloechl-restraint.inp -17.14839328 OK ( 2.01 sec) CN.inp 0.751382 OK ( 1.94 sec) rsgrid-dist-1.inp -1.71460241 OK ( 2.38 sec) 2H2O_bsse.inp -0.000221 OK ( 3.70 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.89 sec) 3H2O_bsse.inp -1.271011 OK ( 4.95 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.26 sec) OH-H2O-bsse.inp -0.112213 OK ( 21.59 sec) H2O-langevin-1.inp -17.14549194 OK ( 1.83 sec) H2O-langevin-2.inp -17.14566019 OK ( 1.25 sec) H2O-ref-1.inp -17.14023455 OK ( 1.53 sec) H2O-ref-2.inp -17.14023456 OK ( 1.03 sec) H2O-ata.inp -17.14619637 OK ( 1.46 sec) CN-lowdin.inp 1 OK ( 1.15 sec) H-ROKS.inp -0.4743734409 OK ( 1.38 sec) N-ROKS.inp -9.728618982 OK ( 2.41 sec) O2-ROKS.inp -31.8628925 OK ( 7.97 sec) H+solv1.inp -0.1046040392 OK ( 1.15 sec) H2O-solv.inp -14.76967242 OK ( 1.82 sec) H2O-solv2.inp -14.76967242 OK ( 1.88 sec) H2O-xc_none.inp -13.34544294 OK ( 2.55 sec) dynamics.inp -15.53408184 OK ( 0.68 sec) CH3OH.inp - OK ( 3.20 sec) rsgrid-dist-2.inp -17.15330029 OK ( 1.74 sec) rsgrid-dist-3.inp -16.47649111 OK ( 7.61 sec) dynamics-2.inp -17.19699428 OK ( 1.44 sec) ghost_overlap.inp -17.10554013 OK ( 1.28 sec) ghost_overlap_vdw.inp -17.1056153 OK ( 0.87 sec) NO2-mulliken.inp 1 OK ( 2.52 sec) NO2-lowdin.inp 1 OK ( 2.66 sec) O2-UKS-GPW-relax_multip.inp -31.8650921 OK ( 1.10 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069 OK ( 4.09 sec) O2-UKS-OTdiag-relax_multip.inp -31.8650921 OK ( 84.38 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-3 (111 of 318) done in 186.06 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756106 OK ( 18.97 sec) H2plus2_implicit_md.inp -0.4805707795 OK ( 8.99 sec) Hplus_dbl_cstr_md.inp -0.2405568842 OK ( 6.08 sec) H2O_dbl_cstr_otcg.inp -17.21985838 OK ( 7.27 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ps-implicit-2-1 (112 of 318) done in 41.31 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/QS/regtest-1 Ar-qmmm.inp -5.238772053 OK ( 1.15 sec) H2O-qmmm-gauss-1.inp -16.70851092 OK ( 13.71 sec) H2O-qmmm-gauss-2.inp -16.8618885 OK ( 1.96 sec) H2O-qmmm-gauss-3.inp -16.83342021 OK ( 1.93 sec) H2O-qmmm-gauss-4.inp -16.82015049 OK ( 5.21 sec) H2O-qmmm-gauss-5.inp -16.8618885 OK ( 1.81 sec) H2O-qmmm-gauss-6.inp -16.78375982 OK ( 1.66 sec) H2O-qmmm-gauss-7.inp -16.8989648 OK ( 1.71 sec) H2O-qmmm-gauss-8.inp -16.87501328 OK ( 1.65 sec) H2O-qmmm-gauss-9.inp -16.69361999 OK ( 1.37 sec) H2O-qmmm-gauss-10.inp -16.76034008 OK ( 1.30 sec) H2O-qmmm-gauss-11.inp -16.59777214 OK ( 1.68 sec) H2O-qmmm-gauss-12.inp -16.85836829 OK ( 1.72 sec) H2O-qmmm-gauss-13.inp -16.67363982 OK ( 1.09 sec) H2O-qmmm-none-1.inp -16.89848143 OK ( 2.58 sec) H2O-qmmm-gauss-14.inp -17.18084344 OK ( 7.70 sec) H2O-qmmm-gauss-15.inp -17.15910596 OK ( 1.69 sec) H2O-qmmm-gauss-16.inp -17.18081304 OK ( 3.35 sec) H2O-qmmm-gauss-17.inp -17.18082639 OK ( 3.96 sec) H2O-qmmm-gauss-18.inp -17.43281064 OK ( 6.14 sec) H2O-qmmm-gauss-19.inp -17.43281064 OK ( 5.36 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414 OK ( 29.91 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.1955262 OK ( 27.69 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/QS/regtest-1 (113 of 318) done in 126.34 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408423 OK ( 18.96 sec) wfn_mix_1.inp -16.04727679 OK ( 6.49 sec) wfn_mix_2.inp -17.19408423 OK ( 31.73 sec) wfn_mix_loc-0.inp -17.18852592 OK ( 32.87 sec) wfn_mix_loc-1.inp -16.86459884 OK ( 8.34 sec) wfn_mix_loc_mark-0.inp -17.18852592 OK ( 26.79 sec) wfn_mix_loc_mark-1.inp -16.75084005 OK ( 2.95 sec) H2O_excit_emd.inp -16.6780673 OK ( 25.60 sec) H2O-delta-01.inp -16.81088193 OK ( 11.33 sec) H2O-delta-02.inp -17.17819891 OK ( 4.35 sec) H2O-delta-03.inp -16.81088186 OK ( 8.94 sec) H2O-delta-04.inp -17.17819855 OK ( 4.63 sec) H2O_added_mos_emd.inp -17.16616426 OK ( 6.96 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-rtp-3 (114 of 318) done in 189.93 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-as-1 h2_gapw_2-2.inp -1.127034819 OK ( 3.02 sec) h2_gapw_2-2.inp 4.08762365 OK ( 2.30 sec) h2_gapw_2-3.inp -1.127034819 OK ( 2.23 sec) h2_gapw_2-3.inp 6.34129968 OK ( 2.28 sec) h2_gapw_2-4.inp -1.127034819 OK ( 2.56 sec) h2_gapw_2-4.inp 10.57997133 OK ( 2.66 sec) h2_gapw_pp_2-2.inp -1.126093432 OK ( 2.06 sec) h2_gapw_pp_2-2.inp 4.084392 OK ( 1.94 sec) h2_gapw_pp_2-3.inp -1.126093432 OK ( 2.16 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 2.12 sec) h2_gapw_pp_2-4.inp -1.126093432 OK ( 2.61 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 2.37 sec) h2_gpw_pp_2-2.inp -1.12622646 OK ( 1.81 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 1.86 sec) h2_gpw_pp_2-3.inp -1.12622646 OK ( 1.92 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 2.20 sec) h2_gpw_pp_2-4.inp -1.12622646 OK ( 2.35 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 2.63 sec) h2o_gapw_2-2.inp -76.01197041 OK ( 5.10 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 3.59 sec) ch2_gapw_2-3.inp -38.91914381 OK ( 6.20 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 6.42 sec) ch2_gapw_pp_2-3.inp -6.516462275 OK ( 6.34 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 5.31 sec) ch2_gpw_pp_2-3.inp -6.516829326 OK ( 4.54 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 4.90 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-as-1 (115 of 318) done in 83.49 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-12 water_3_dist_2.inp -0.000146090953 OK ( 0.99 sec) water_3_dist_3.inp 0.001256719512 OK ( 0.67 sec) water32_hbonds_3.inp -0.01539837161 OK ( 0.21 sec) water32_hbonds_4.inp -0.03060673736 OK ( 0.20 sec) water_massive.inp -6.436711303 OK ( 0.90 sec) water_3_dist_startC.inp -0.0001451899739 OK ( 0.93 sec) acn-3.inp - OK ( 1.25 sec) H2O-fixd-rest.inp 0.002703398955 OK ( 0.28 sec) H2O-fixd-rest-2.inp 0.001136167678 OK ( 0.33 sec) H2O-restraint_1.inp 0.003024104397 OK ( 0.36 sec) H2O-restraint_2.inp 0.005490277321 OK ( 0.41 sec) ethene_colv3.inp 0.004442206606 OK ( 1.32 sec) nh3_4x6_fixd.inp -0.6144864768 OK ( 0.35 sec) water_3_g3x3_fxd.inp -0.0001516805424 OK ( 0.59 sec) test_pair.inp -0.138093944 OK ( 0.10 sec) test_ub1.inp 3.217393655 OK ( 0.07 sec) test_ub2.inp 2.58076086 OK ( 0.06 sec) mfi.inp 0.4338551681 OK ( 0.99 sec) water_3_dist_inter.inp 0.003135908313 OK ( 0.81 sec) water_3_dist_inter2.inp -0.0001504164311 OK ( 0.72 sec) water_3_dist_mix.inp 0.002370362958 OK ( 0.70 sec) H2O-constr_1_ext.inp -2.152502332e-05 OK ( 0.23 sec) H2O-restraint_1_ext.inp 0.003024104397 OK ( 0.23 sec) nh3_4x6_ext.inp -0.448911309 OK ( 0.36 sec) nh3_r4x6_ext.inp -0.4483195094 OK ( 0.29 sec) water_3_g3x3_ext.inp 0.003856618103 OK ( 0.72 sec) water_3_rg3x3_ext.inp 0.001134477568 OK ( 0.73 sec) H2OFe-5_75-3.inp -4.684421864 OK ( 0.83 sec) H2OFe-5_75-4.inp -4.637099051 OK ( 0.84 sec) H2OFe-5_75-5.inp -4.637099051 OK ( 0.84 sec) H2OFe-5_75-6.inp -4.841202702 OK ( 0.94 sec) H2OFe-5_75-7.inp -5.065014024 OK ( 0.94 sec) water_3_dist_2_restr.inp 0.0007059662041 OK ( 0.79 sec) interface.inp -0.5822429949 OK ( 0.16 sec) interface-2.inp - OK ( 0.16 sec) mfi_geo.inp 0.1229559807 OK ( 0.66 sec) mfi_geo2.inp 0.0119785072 OK ( 0.88 sec) mfi_geo3.inp 3.9863e-06 OK ( 1.33 sec) nh3_fixd_x.inp -0.5519559553 OK ( 0.56 sec) nh3_fixd_xy.inp -0.5582159025 OK ( 0.54 sec) nh3_fixd_y.inp -0.5467659097 OK ( 0.49 sec) nh3_fixd_z.inp -0.5588738068 OK ( 0.44 sec) argon_opt_cell.inp -0.1961397916 OK ( 40.10 sec) argon_opt_cell_ks.inp -0.1951755568 OK ( 19.81 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.74 sec) Si_tersoff.inp -4.927865245 OK ( 8.09 sec) nptf_ortho.inp -1.680093647 OK ( 0.60 sec) nptf_ortho_screen.inp -1.680870795 OK ( 0.58 sec) bonded-1.inp 0.00163326996 OK ( 0.15 sec) bonded-2.inp -0.3217066708 OK ( 0.15 sec) ch4legendre.inp 0.0003377303299 OK ( 0.05 sec) bonded-3.inp 0.00168535489 OK ( 0.10 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-12 (116 of 318) done in 95.59 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gw-kpoints G0W0_kpoints_from_Gamma.inp 15.316 OK ( 8.07 sec) G0W0_kpoints_from_Gamma_RI_regularization_1E-3.inp 15.231 OK ( 3.67 sec) G0W0_kpoints_in_self_energy.inp 12.586 OK ( 11.04 sec) G0W0_kpoints_in_self_energy_at_HSE06.inp 13.097 OK ( 12.33 sec) G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp 15.414 OK ( 9.63 sec) G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp 15.491 OK ( 15.69 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gw-kpoints (117 of 318) done in 60.43 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035427 OK ( 4.74 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251 OK ( 23.71 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833 OK ( 10.94 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251 OK ( 21.97 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035427 OK ( 1.94 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446 OK ( 6.23 sec) H2O-hybrid-cam-lda0.inp -76.47215215 OK ( 1.78 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833 OK ( 24.43 sec) H2O-tpssx_libxc.inp -33.88300963 OK ( 4.18 sec) diamond_br89_libxc_uks.inp -11.06630465 OK ( 11.05 sec) diamond_br89_libxc.inp -11.06581271 OK ( 8.01 sec) H2O-tpss_lsd.inp -34.34060246 OK ( 9.88 sec) H2O-hybrid-wb97x2lp-libxc.inp -16.8994937 OK ( 6.54 sec) H2O-hybrid-wb97x2tqz-libxc.inp -16.91942375 OK ( 4.71 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-libxc (118 of 318) done in 140.12 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-pao-1 H2_ref.inp -1.160920967 OK ( 2.51 sec) H2_pao_exp.inp -1.16092089 OK ( 85.15 sec) H2_pao_fock.inp -1.160920879 OK ( 60.69 sec) H2_pao_rotinv.inp -1.160920882 OK ( 13.54 sec) H2_pao_gth.inp -1.160920854 OK ( 27.41 sec) H2_pao_MD.inp -1.160856221 OK ( 10.66 sec) H2_pao_exp_checkgrad.inp - OK ( 4.15 sec) H2_pao_fock_checkgrad.inp - OK ( 10.93 sec) H2_pao_rotinv_checkgrad.inp - OK ( 7.79 sec) H2_pao_gth_checkgrad.inp - OK ( 49.32 sec) H2_pao_fock_checkforces.inp - OK ( 4.84 sec) H2_pao_rotinv_checkforces.inp - OK ( 5.26 sec) H2O_hybrid_ML.inp -17.18737892 OK ( 3.69 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-pao-1 (119 of 318) done in 285.93 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.188 OK ( 8.79 sec) evGW_H2O_PBE_default_values.inp 17.474 OK ( 3.03 sec) G0W0_H2O_PBE_GAPW.inp 16.699 OK ( 4.70 sec) G0W0_H2O_PBE0.inp 16.717 OK ( 3.97 sec) G0W0_H2O_PBE0_30_pts.inp 15.607 OK ( 9.40 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.10848901 OK ( 3.67 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.19109364 OK ( 3.24 sec) G0W0_H2O_PBE_periodic.inp 16.475 OK ( 55.72 sec) G0W0_OH_PBE.inp 11.797 OK ( 6.98 sec) G0W0_OH_PBE_svd.inp 11.797 OK ( 6.69 sec) G0W0_OH_PBE_ADMM.inp 11.49 OK ( 14.20 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gw-cubic (120 of 318) done in 120.39 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-xc 1He_PBE.inp -2.892132545 OK ( 0.04 sec) 1He_PBEsol.inp -2.857059742 OK ( 0.04 sec) 1He_PBE0.inp -2.894541926 OK ( 0.03 sec) 1He_PBEsol0.inp -2.870771313 OK ( 0.04 sec) 3He_PBE.inp -1.898978065 OK ( 0.05 sec) 3He_PBEsol.inp -1.865368394 OK ( 0.03 sec) 3He_PBE0.inp -1.898189559 OK ( 0.04 sec) 3He_PBEsol0.inp -1.874085009 OK ( 0.03 sec) 1Ne_PBE.inp -128.8312029 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.4920821 OK ( 0.04 sec) 1Ne_PBE0.inp -128.8360414 OK ( 0.04 sec) 1Ne_PBEsol0.inp -128.5969814 OK ( 0.04 sec) 1H2_PBE.inp -1.158884432 OK ( 11.87 sec) 3H2_PBE.inp -0.7952706724 OK ( 13.05 sec) 1H2_PBEsol.inp -1.140600615 OK ( 7.74 sec) 3H2_PBEsol.inp -0.7757007453 OK ( 14.96 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-xc (121 of 318) done in 48.08 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 680.951 OK ( 27.85 sec) O2-UKS-NMR-2.inp 681.472 OK ( 24.32 sec) O2-UKS-NMR-3.inp 681.337 OK ( 13.70 sec) O2-UKS-NMR-4.inp 714.209 OK ( 5.06 sec) O2-UKS-NMR-5.inp 681.551 OK ( 14.35 sec) O2-UKS-NMR-6.inp 681.551 OK ( 13.85 sec) O2-UKS-NMR-7.inp 681.084 OK ( 17.24 sec) O2-UKS-NMR-8.inp 681.487 OK ( 32.09 sec) O2-UKS-NMR-9.inp 681.337 OK ( 15.89 sec) O2-UKS-NMR-10.inp 681.242 OK ( 19.96 sec) O2-UKS-NMR-11.inp 681.472 OK ( 31.62 sec) O2-UKS-NMR-12.inp 683.116 OK ( 37.64 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-nmr-uks-1 (122 of 318) done in 253.57 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-kp-1 c_1.inp -45.1038466 OK ( 5.54 sec) c_2.inp -45.68042106 OK ( 12.60 sec) c_3.inp -45.66762356 OK ( 7.84 sec) c_4.inp -45.66762356 OK ( 6.92 sec) c_5.inp -46.02680479 OK ( 3.91 sec) c_6.inp -45.65758014 OK ( 4.13 sec) c_gapw.inp -302.0626071 OK ( 6.74 sec) c_gapwxc.inp -45.66746891 OK ( 7.18 sec) cn_1.inp -49.27303753 OK ( 10.12 sec) c_dos.inp -45.65703654 OK ( 9.97 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-kp-1 (123 of 318) done in 74.96 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/SE/regtest-3-2 H2_check.inp -0.0371156628 OK ( 0.07 sec) O2.inp -23.35034419 OK ( 8.16 sec) H2O-3.inp -23.37414918 OK ( 24.43 sec) N3-rp_colvar.inp -270.2156344 OK ( 63.53 sec) Periclase.inp -44.9984819 OK ( 12.38 sec) Periclase_2.inp -42.82308224 OK ( 20.44 sec) H2O-MNDO-KDSOd.inp -351.3790806 OK ( 11.21 sec) LM-KSDO.inp -5270.281693 OK ( 37.58 sec) LM-KSDO-D.inp -5270.377102 OK ( 41.22 sec) SiO2.inp -2190.754856 OK ( 34.42 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/SE/regtest-3-2 (124 of 318) done in 253.43 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-almo-2 almo-fullx.inp -137.6538696 OK ( 8.16 sec) almo-no-deloc.inp -137.5573048 OK ( 3.07 sec) s-almo-no-deloc.inp -376.1008303 OK ( 19.60 sec) s-almo-no-deloc-odd-ne.inp -115.2556114 OK ( 17.31 sec) FH-chain.inp -98.10832 OK ( 9.99 sec) ion-pair.inp -115.0062796 OK ( 45.48 sec) LiF.inp -127.5393195 OK ( 27.67 sec) zero-electron-frag.inp -98.72860526 OK ( 19.12 sec) matrix-iterate.inp -127.3791245 OK ( 21.51 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-almo-2 (125 of 318) done in 171.91 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.368509641 OK ( 14.43 sec) CH3-PBE0.inp -7.369362463 OK ( 8.03 sec) CH3-PBE0_TC.inp -7.358801267 OK ( 21.20 sec) CH4-HSE06.inp -8.077521728 OK ( 8.26 sec) CH4-HSE06_2.inp -8.077521728 OK ( 9.94 sec) CH4-HSE06_TC_2.inp -8.077521728 OK ( 17.63 sec) CH4-rsLDA.inp -8.480911466 OK ( 9.24 sec) CH4-PBE0.inp -8.078590575 OK ( 7.59 sec) CH4-PBE0_TC.inp -8.064936474 OK ( 9.49 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hfx-wfn-fitting (126 of 318) done in 105.82 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109 OK ( 11.64 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 8.89 sec) c2h2-gpw-off.inp -12.47387109 OK ( 11.63 sec) c2h2-gpw-off.inp 0.261219 OK ( 7.29 sec) c2h2-gpw-reduce.inp -12.47387109 OK ( 7.76 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 6.94 sec) c2h2-gpw-restore.inp -12.47387109 OK ( 6.71 sec) c2h2-gpw-restore.inp 0.261219 OK ( 7.32 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-lvlshift (127 of 318) done in 68.19 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-kp-2 Ar_1.inp - OK ( 81.92 sec) Ar_2.inp -1055.791708 OK ( 2.87 sec) Ar_3.inp -1055.305264 OK ( 2.85 sec) Al_1_4.inp -8.279315966 OK ( 30.20 sec) H_sym.inp - OK ( 1.37 sec) cc1.inp -45.6476139 OK ( 17.00 sec) cc2.inp -46.0362557 OK ( 18.94 sec) C_bs.inp -11.26359819 OK ( 1.86 sec) C_band1.inp -45.08915811 OK ( 8.30 sec) C_band2.inp -45.08915811 OK ( 6.42 sec) C_band3.inp -45.08903831 OK ( 13.93 sec) ccn1.inp 12.8455 OK ( 5.01 sec) ccn2.inp 12.8456 OK ( 6.21 sec) ccn3.inp 3.7586 OK ( 4.05 sec) ccn4.inp 3.7586 OK ( 5.00 sec) cc2_lri.inp -55.63725191 OK ( 8.41 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-kp-2 (128 of 318) done in 214.35 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gapw-1 CO.inp -110.2423313 OK ( 1.90 sec) CO_xastphh.inp -100.2517107 OK ( 7.86 sec) CO_xastphh_r.inp -90.51322995 OK ( 2.85 sec) CO_xastpfh.inp -79.09997117 OK ( 2.35 sec) CH3SH_xastpfh_overlap.inp -430.5191253 OK ( 71.89 sec) CH3SH_xastpfh_list.inp -430.5190793 OK ( 13.88 sec) c8_pmix_gapw_all.inp -302.6337674 OK ( 8.08 sec) c8_pmix_gapw_all_xashh.inp -297.7708829 OK ( 23.78 sec) c8_broy_gapw_all.inp -303.719427 OK ( 0.96 sec) c8_broy_gapw_all_xashh.inp -294.5732141 OK ( 6.18 sec) CO_xastpfh_gsot.inp -79.09997114 OK ( 13.53 sec) CO_xastpflex.inp -104.7756481 OK ( 8.69 sec) CO_xastpflex_c0.3l0.7.inp -96.35023258 OK ( 1.74 sec) CO_xastpflex_c0.3.inp -96.24333753 OK ( 1.51 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gapw-1 (129 of 318) done in 165.21 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.623765 OK ( 32.69 sec) ZrF2-PM6.inp -986.0593459 OK ( 10.98 sec) Hg_cat.inp -17.608732 OK ( 0.61 sec) Hg_dicat.inp 679.8632992 OK ( 0.18 sec) Hg_dicat2.inp 679.8632992 OK ( 0.18 sec) Hg_dicat3.inp 679.8632992 OK ( 0.21 sec) Fe2.inp -841.181107 OK ( 1.66 sec) FeC.inp -545.0581636 OK ( 1.76 sec) FeH_1cat.inp -427.8308881 OK ( 1.64 sec) FeH_7cat.inp -144.3256927 OK ( 1.32 sec) FeH_8cat.inp -46.77363825 OK ( 0.78 sec) FeH_9cat.inp 11798.83944 OK ( 0.10 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33142 OK ( 15.48 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.623765 OK ( 18.44 sec) CH3Cl2.inp -675.2459016 OK ( 7.69 sec) c2h5cl.inp -567.9566287 OK ( 96.25 sec) sio2.inp -655.2614716 OK ( 17.92 sec) stp1.inp -1789.847133 OK ( 4.22 sec) stp2.inp -1866.81 OK ( 0.64 sec) stp3.inp -1830.577374 OK ( 0.51 sec) stp4.inp -1855.59206 OK ( 2.41 sec) stp6.inp -1789.847133 OK ( 1.05 sec) scan_zn_1w_cp2k.inp -282.3112995 OK ( 8.94 sec) zn_1w_debug.inp -329.2945494 OK ( 33.64 sec) H2O-32.inp -10178.11028 OK ( 2.58 sec) O2-UKS-MNDO-relax_multip.inp -641.5977811 OK ( 0.94 sec) 2h2o_disp1.inp -649.0517455 OK ( 0.50 sec) 2h2o_disp2.inp -649.0517455 OK ( 0.29 sec) 2h2o_disp3.inp -649.1404769 OK ( 0.69 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/SE/regtest-2-2 (130 of 318) done in 264.30 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943505 OK ( 4.05 sec) H2O-trunc-auto.inp -75.99943505 OK ( 1.98 sec) H2O-coul-0.inp -76.02314791 OK ( 3.27 sec) H2O-trunc-auto-md.inp -75.23859765 OK ( 9.52 sec) CH3-trunc-auto.inp -39.13005531 OK ( 4.31 sec) CH3-trunc-1.inp -39.3611631 OK ( 5.71 sec) CH3-trunc-auto-md.inp -38.72643019 OK ( 7.60 sec) CH3-coul-0.inp -39.3991023 OK ( 3.30 sec) h2o-respa.inp -76.02310919 OK ( 16.22 sec) h2o-respa_restart.inp -76.02267217 OK ( 9.38 sec) H2O-id-auto.inp -88.00800459 OK ( 1.74 sec) graphene_periodic_XY.inp -77.25992466 OK ( 3.05 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hfx-periodic (131 of 318) done in 70.13 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-tddfpt-lri h2o_lri01_only_es.inp 0.941247 OK ( 18.09 sec) h2o_lri02_es_and_gs.inp 0.94216 OK ( 15.20 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-tddfpt-lri (132 of 318) done in 33.29 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/SE/regtest water_3.inp -12.77734717 OK ( 3.99 sec) mol.inp -71.38319575 OK ( 24.27 sec) h2_dbg_0.inp -0.007521270062 OK ( 0.39 sec) h2_dbg_1.inp 0.07449104436 OK ( 0.27 sec) h2_dbg_-2_2.inp -316.5142764 OK ( 0.08 sec) h2_dbg_-2.inp -14.74473538 OK ( 0.33 sec) water_3_fdbg.inp -348.9415046 OK ( 3.04 sec) water_3_fdbg_inv.inp -352.1282891 OK ( 3.98 sec) water_3_full.inp -12.81907199 OK ( 1.88 sec) water_3_full_num.inp -12.81907197 OK ( 1.92 sec) water_3_NOwalls.inp -12.79070273 OK ( 9.85 sec) water_3_walls.inp -12.77641355 OK ( 9.59 sec) water_3_walls_q.inp -12.78669775 OK ( 9.33 sec) zwitt.inp -33.63388758 OK ( 11.08 sec) mol_CSVR_gen1.inp -37.69049291 OK ( 7.64 sec) mol_CSVR_gen2.inp -37.67509074 OK ( 9.06 sec) mol_CSVR_gen3.inp -37.7007452 OK ( 8.89 sec) mol_sph_cut.inp -70.70969683 OK ( 9.28 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/SE/regtest (133 of 318) done in 114.87 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349885 OK ( 16.82 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212145 OK ( 17.50 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452 OK ( 2.55 sec) CH2O_tddfpt_stda-pbe-s_doexchange.inp 0.155105 OK ( 2.84 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483 OK ( 2.19 sec) CH2O_stda-xtb-s.inp 0.0779158 OK ( 0.37 sec) CH2O_stda-dip.inp 0.0779158 OK ( 0.37 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658 OK ( 6.09 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329 OK ( 6.60 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565 OK ( 2.43 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391 OK ( 3.87 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489 OK ( 3.73 sec) H2O_tddfpt_stda-s-1.inp 0.173021 OK ( 2.28 sec) NO_tddfpt_stda-s-1.inp 0.375613 OK ( 5.47 sec) water_xTB.inp 0.125917 OK ( 9.48 sec) water_xTBi_NTO.inp 0.125917 OK ( 8.72 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-tddfpt-stda (134 of 318) done in 91.32 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506 OK ( 4.60 sec) H2O-gapw-all.inp -75.88129901 OK ( 5.63 sec) H2O-gapw-all_localize.inp 7.028820965 OK ( 5.24 sec) H2O-gapw-all_localize_crazy.inp 7.028820964 OK ( 5.33 sec) H2O-gapw-all_loc_list.inp 6.987603746 OK ( 5.33 sec) H2O-gapwxc-gth.inp -17.16421781 OK ( 6.33 sec) H2S-gapw.inp -11.26886318 OK ( 3.68 sec) HF_gapw_all_LB.inp -98.78814781 OK ( 3.67 sec) OF_gapw_all_lsd_LB.inp -174.1009374 OK ( 5.31 sec) H-gapw-all.inp -0.4930318067 OK ( 2.86 sec) He2-all.inp -5.003985211 OK ( 7.68 sec) He2-all-md.inp -5.0291507 OK ( 7.16 sec) H2O-gapw-gth-pvh.inp -17.16034506 OK ( 3.55 sec) H2O-gapw-all_noortho.inp -75.88145711 OK ( 3.79 sec) H2O-gapw-all_localize_noortho.inp 7.031761159 OK ( 3.48 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.031761168 OK ( 4.34 sec) Be_GAPW.inp -14.78558414 OK ( 3.29 sec) Na_atom.inp -154.8056356 OK ( 8.43 sec) h2o_dist.inp -17.10541211 OK ( 4.17 sec) H2S-gapw-gop.inp -11.25667349 OK ( 5.17 sec) H2S-gapw-ot.inp -11.0331865 OK ( 6.08 sec) H2S-gapw-gop-ot.inp -11.25777226 OK ( 6.66 sec) xrd.inp - OK ( 3.19 sec) HF_gapw_TPSS.inp -100.4868488 OK ( 26.74 sec) HF_voronoi.inp -24.76685071 OK ( 9.48 sec) HF_all_voronoi.inp -99.8189293 OK ( 8.04 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gapw (135 of 318) done in 159.22 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-opt geo_opt_bfgs.inp -35.28242207 OK ( 1.21 sec) geo_opt_cg_2pnt.inp -35.28242212 OK ( 0.68 sec) geo_opt_cg_fit.inp -35.28242213 OK ( 1.02 sec) geo_opt_cg_gold.inp -35.28242213 OK ( 1.31 sec) geo_opt_lbfgs.inp -35.28242213 OK ( 0.30 sec) cell_opt_direct_bfgs.inp -35.64408421 OK ( 1.87 sec) cell_opt_direct_cg_2pnt.inp -35.64408421 OK ( 0.88 sec) cell_opt_direct_cg_gold.inp -35.6440842 OK ( 2.31 sec) cell_opt_direct_lbfgs.inp -35.6440842 OK ( 0.42 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.64408417 OK ( 6.83 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.64408415 OK ( 2.56 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.6440842 OK ( 6.65 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.64408421 OK ( 6.31 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.6440842 OK ( 2.20 sec) cs_geo_opt_bfgs.inp -34.16577569 OK ( 2.09 sec) cs_geo_opt_cg_2pnt.inp -34.16577586 OK ( 1.04 sec) cs_geo_opt_cg_fit.inp -34.16577584 OK ( 2.22 sec) cs_geo_opt_cg_gold.inp -34.16577584 OK ( 1.74 sec) cs_geo_opt_lbfgs.inp -34.16577567 OK ( 0.24 sec) cs_cell_opt_direct_bfgs.inp -34.18739587 OK ( 1.63 sec) cs_cell_opt_direct_cg_2pnt.inp -34.18739587 OK ( 0.63 sec) cs_cell_opt_direct_cg_gold.inp -34.18739587 OK ( 2.37 sec) cs_cell_opt_direct_lbfgs.inp -34.18739587 OK ( 0.43 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.18739492 OK ( 3.77 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.18739543 OK ( 1.17 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.18739586 OK ( 2.51 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.18739586 OK ( 2.45 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.18739581 OK ( 1.64 sec) mc_cs_geo_opt_lbfgs.inp -136.6631049 OK ( 0.78 sec) cell_sym_cubic.inp -129.1224791 OK ( 2.81 sec) cell_sym_hexagonal.inp -129.0520653 OK ( 4.14 sec) cell_sym_monoclinic.inp -129.2863703 OK ( 2.27 sec) cell_sym_monoclinic_gamma_ab.inp -129.2369267 OK ( 1.77 sec) cell_sym_none.inp -129.2863703 OK ( 1.80 sec) cell_sym_orthorhombic.inp -129.2863695 OK ( 2.03 sec) cell_sym_rhombohedral.inp -129.0343711 OK ( 1.55 sec) cell_sym_tetragonal_ab.inp -129.2369243 OK ( 1.35 sec) cell_sym_tetragonal_ac.inp -129.2219513 OK ( 1.67 sec) cell_sym_tetragonal_bc.inp -129.1231861 OK ( 1.92 sec) cell_sym_tetragonal.inp -129.2369243 OK ( 1.76 sec) cell_sym_triclinic.inp -129.2863702 OK ( 2.27 sec) cell_opt_constraint_none.inp -1210.562919 OK ( 1.10 sec) cell_opt_constraint_xy.inp -1210.460826 OK ( 1.72 sec) cell_opt_constraint_z.inp -1210.524637 OK ( 1.30 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-opt (136 of 318) done in 88.73 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.18255767 OK ( 10.59 sec) RI_MP2_H2O_MME.inp -17.05423699 OK ( 2.60 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.0568514 OK ( 3.97 sec) RI_MP2_CH3.inp -7.284101371 OK ( 6.66 sec) RI_MP2_CH3_auto.inp -7.28398619 OK ( 5.00 sec) RI_MP2_H2O_svd.inp -17.04948563 OK ( 9.27 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ri-mp2 (137 of 318) done in 38.09 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/MC/regtest MC_QS.inp -51.34794469 OK ( 5.16 sec) MC_QS_restart.inp -51.34909 OK ( 2.94 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.37 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.58 sec) GEMC_swap_box1.inp 0.558722 OK ( 2.04 sec) canonical.inp 0.55333815 OK ( 0.16 sec) canonical_bias.inp 0.38566238 OK ( 0.49 sec) virial.inp -723.498 OK ( 0.70 sec) hmc.inp -2.49775342 OK ( 10.02 sec) MC_QS_cluster.inp -123.5071437 OK ( 43.64 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/MC/regtest (138 of 318) done in 68.10 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.04511253985 OK ( 0.74 sec) multipole_dip_qu.dbg_f_real.inp 0.04511287382 OK ( 3.14 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929 OK ( 1.48 sec) multipole_dipole.dbg_f.inp -0.3863523169 OK ( 0.97 sec) multipole_dipole.dbg_f_real.inp -0.3863519829 OK ( 1.07 sec) multipole_dipole.dbg_f_rec.inp -0.3875468693 OK ( 1.58 sec) multipole_quadrupole.dbg_f.inp -0.9649256212 OK ( 1.02 sec) multipole_quadrupole.dbg_f_real.inp -0.9649256212 OK ( 2.18 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475286 OK ( 1.77 sec) deca_ala_avg2.inp -1.046403931 OK ( 0.35 sec) deca_ala_noavg.inp -1.036150905 OK ( 0.18 sec) multipole_ch_dip.dbg_st.inp 1.3963e-08 OK ( 1.12 sec) multipole_ch_dip_qu.dbg_st.inp 3.6253e-08 OK ( 0.58 sec) multipole_ch_qu.dbg_st.inp 5.1385e-08 OK ( 0.60 sec) multipole_charge.dbg_st.inp 1.737e-09 OK ( 0.19 sec) multipole_dip_qu.dbg_st.inp 3.2576e-08 OK ( 0.65 sec) multipole_dipole.dbg_st.inp 1.0655e-08 OK ( 1.13 sec) multipole_quadrupole.dbg_st.inp 5.7912e-08 OK ( 1.23 sec) water_charge_no_array.inp -0.0003964367484 OK ( 6.69 sec) water_charge_array.inp -0.0003964367484 OK ( 6.35 sec) water_charge_no_array_ewald.inp -0.0003964974328 OK ( 0.66 sec) water_charge_array_ewald.inp -0.0003964974328 OK ( 0.64 sec) water_charge_no_array_pme.inp -0.0003964366851 OK ( 7.76 sec) water_charge_array_pme.inp -0.0003964366851 OK ( 8.28 sec) argon_atprop.inp -0.2112299639 OK ( 4.66 sec) water_atprop_spme.inp 0.003747604587 OK ( 10.26 sec) water_atprop_pme.inp 0.003755557608 OK ( 6.97 sec) water_atprop_ewald.inp 0.003756647045 OK ( 0.67 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-1-4 (139 of 318) done in 72.91 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.4955367553 OK ( 13.94 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703449 OK ( 10.77 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711206 OK ( 8.70 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703449 OK ( 8.03 sec) MD-1.inp -8.090700101 OK ( 36.59 sec) MD-2_OT.inp -8.088156907 OK ( 20.96 sec) MD-2_no_OT.inp -8.088175947 OK ( 11.61 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-admm-4 (140 of 318) done in 110.61 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gapw-4 CO.inp -111.9885366 OK ( 2.35 sec) CO_xastpxfh.inp -92.34078808 OK ( 10.12 sec) CO_xastpxfh_locall.inp -92.76703521 OK ( 3.99 sec) CO_xastpxfh_150Ry.inp -92.84739366 OK ( 4.96 sec) CO_xastpxfh_pdos.inp -92.34078808 OK ( 9.59 sec) H2O_gpw.inp -17.10774258 OK ( 6.23 sec) Ne-BP.inp -128.0434604 OK ( 1.48 sec) H2O_gpw_full_gapw.inp -17.10774258 OK ( 4.30 sec) H2O_Onopaw.inp -17.10774258 OK ( 4.61 sec) H2O_allnopaw.inp -16.14000417 OK ( 100.36 sec) H2O_Hnopaw_pp.inp -14.674615 OK ( 1.42 sec) H_hf_gapw_forcepaw.inp -0.424276506 OK ( 1.08 sec) H_hf_gapw_nopaw.inp -0.4241931287 OK ( 0.90 sec) H_hf_gapw_nopaw_full.inp -0.4241931287 OK ( 0.92 sec) H2O_Onopaw_gop.inp -17.10699809 OK ( 6.17 sec) Fe.inp -1169.322616 OK ( 3.37 sec) H2O_constant_extpot_GAPW.inp -17.15693243 OK ( 2.23 sec) H2O_uniform_efield_GAPW.inp -17.15696477 OK ( 3.83 sec) O2_xas_beta_spin.inp -20.79715368 OK ( 10.35 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gapw-4 (141 of 318) done in 178.26 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754473 OK ( 17.60 sec) argon06.inp -85.18920857 OK ( 9.49 sec) argon07.inp -85.02497818 OK ( 15.98 sec) argon08.inp -85.02306261 OK ( 15.51 sec) argon09.inp -85.02787776 OK ( 11.04 sec) argon10.inp -85.0278647 OK ( 11.60 sec) argon11.inp -84.67837137 OK ( 15.41 sec) argon12.inp -84.67843112 OK ( 10.83 sec) argon13.inp -84.81673426 OK ( 6.75 sec) argon14.inp -84.69943318 OK ( 1.57 sec) argon-beef.inp -42.46387625 OK ( 10.72 sec) dftd3bj_t1.inp -0.003551237838 OK ( 0.48 sec) dftd3bj_t2.inp -0.0589735622 OK ( 1.71 sec) dftd3bj_t3.inp -0.001124240038 OK ( 4.25 sec) dftd3bj_t4.inp -84.29833903 OK ( 2.85 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-dft-vdw-corr-3 (142 of 318) done in 135.80 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-nmr-6 ch4-gapw-1.inp 332.896 OK ( 6.39 sec) ch4-gapw-2.inp 333.015 OK ( 1.90 sec) ch4-gapw-3.inp 333.051 OK ( 6.10 sec) ch4-gapw-4.inp 333.493 OK ( 7.90 sec) ch4-gapw-5.inp 290.901 OK ( 3.74 sec) no-gapw-1.inp 1586.44 OK ( 16.22 sec) no-gapw-2.inp 13170.6 OK ( 4.10 sec) no-gapw-3.inp 13191.1 OK ( 10.76 sec) no-gapw-4.inp 333.318 OK ( 8.44 sec) no-gapw-5.inp 16350.1 OK ( 2.48 sec) ch4-gapw-1-distributed.inp 332.896 OK ( 4.64 sec) ch4-gapw-1-replicated.inp 332.896 OK ( 4.40 sec) no-gapw-1-distributed.inp 1586.56 OK ( 60.19 sec) no-gapw-1-replicated.inp 1586.56 OK ( 57.58 sec) w2_qmmm-1.inp 229.358 OK ( 6.10 sec) w2_qmmm-2.inp 230.058 OK ( 8.07 sec) w2_qmmm-3.inp 230.14 OK ( 2.12 sec) ch4-gapw-gpw-1.inp 163.314 OK ( 2.20 sec) no-gapw-gpw-1.inp 1618.59 OK ( 7.34 sec) h2-gapw-1.inp 23.6339 OK ( 1.25 sec) ch3m-gapw-1.inp 424.976 OK ( 3.54 sec) ch3p-gapw-1.inp 692.084 OK ( 4.00 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-nmr-6 (143 of 318) done in 229.47 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600119 OK ( 6.99 sec) 2H2O_dpa_2.inp -34.38595245 OK ( 4.58 sec) 2H2O_dpa_3.inp -34.38555834 OK ( 4.81 sec) 2H2O_dpa_4.inp -34.32111654 OK ( 3.95 sec) 2H2O_dpa_5.inp -34.3855582 OK ( 7.92 sec) 2H2O_dpa_6.inp -34.32111654 OK ( 5.76 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-lrigpw-2 (144 of 318) done in 34.01 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-almo-md almo-md-full-scf.inp -136.7058452 OK ( 12.98 sec) almo-md-full-x-then-scf.inp -136.9860951 OK ( 17.21 sec) almo-md-no-aspc.inp -136.4734843 OK ( 6.02 sec) xalmo-scf-md.inp -136.7055993 OK ( 11.43 sec) almo-md.inp -136.6225825 OK ( 7.52 sec) almo-md-wannier.inp -136.473479 OK ( 7.67 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-almo-md (145 of 318) done in 62.83 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.96344486 OK ( 9.61 sec) H2O-hfx-identity.inp -76.00818469 OK ( 6.35 sec) H2O-hfx-periodic-ri-truncated.inp -66.82684206 OK ( 13.68 sec) H2O-hybrid-b3lyp.inp -76.15902937 OK ( 1.19 sec) CH-hfx-ri-mo.inp -37.92293656 OK ( 5.81 sec) CH-hfx-ri-rho.inp -38.26515058 OK ( 3.27 sec) CH3-ADMM.inp -7.36918745 OK ( 9.78 sec) CH3-hfx-converged.inp -7.213172101 OK ( 15.22 sec) Ne-hybrid-periodic-shortrange.inp -772.9611325 OK ( 16.38 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hfx-ri (146 of 318) done in 81.31 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-pol H2O-dimer-dangchang.inp -0.007071494644 OK ( 0.15 sec) H2OandI-dangchang.inp -2.649722647 OK ( 8.21 sec) deca_cg.inp -0.7108721183 OK ( 0.23 sec) deca_sc.inp -0.2527794713 OK ( 0.31 sec) ethanol_cg.inp -0.09237742877 OK ( 0.05 sec) ethanol_sc.inp -0.09237742877 OK ( 0.08 sec) nacl_cg.inp -160.3038542 OK ( 1.56 sec) nacl_sc.inp -160.3038542 OK ( 2.17 sec) quartz_cg.inp 11.09106256 OK ( 13.08 sec) quartz_sc.inp 11.09106257 OK ( 11.27 sec) flibe.inp -1.175120404 OK ( 0.12 sec) fli_small1.inp 1.310083444 OK ( 0.06 sec) fli_small2.inp -0.280532103 OK ( 0.07 sec) fli_small3.inp -0.2042610216 OK ( 0.08 sec) KCl.inp -24.17934865 OK ( 2.61 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-pol (147 of 318) done in 40.07 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/SE/regtest-2-1 H2O-MNDO.inp -351.4106285 OK ( 0.96 sec) c2h4.inp -311.7837339 OK ( 0.68 sec) ch2o.inp -475.5869878 OK ( 0.30 sec) ch4.inp -180.0547149 OK ( 0.14 sec) ch4-restart.inp -180.0547149 OK ( 0.07 sec) h2o.inp -348.5620132 OK ( 0.81 sec) h2o_lsd.inp -348.5620132 OK ( 0.92 sec) h2op.inp -325.3545797 OK ( 0.60 sec) hcn.inp -346.4968612 OK ( 0.77 sec) hf.inp -499.9850666 OK ( 0.75 sec) nh4.inp -256.9896545 OK ( 0.33 sec) st.inp -2068.332961 OK ( 4.19 sec) ch4-ot.inp -180.0538543 OK ( 1.26 sec) h2o_lsd-ot.inp -348.5620131 OK ( 17.02 sec) O-ROKS.inp -316.09952 OK ( 0.10 sec) O2-ROKS.inp -641.5694794 OK ( 1.79 sec) NO2-ROKS.inp -746.4119576 OK ( 1.67 sec) hf_z.inp -499.2811363 OK ( 0.90 sec) h2o_meta.inp -12.75886154 OK ( 9.30 sec) H2O-PDDG.inp -327.8774772 OK ( 0.21 sec) b2h6_pm6.inp -191.2693215 OK ( 0.76 sec) ch2o_pm6.inp -440.2305129 OK ( 0.72 sec) hcn_pm6.inp -314.5286831 OK ( 0.75 sec) md.inp -233.396761 OK ( 3.46 sec) O2-ROKS-PM6.inp -580.1458878 OK ( 1.42 sec) hcl.inp -279.2212295 OK ( 7.74 sec) hcl_ot.inp -279.2247195 OK ( 32.45 sec) hcl_z.inp -279.2140302 OK ( 6.89 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/SE/regtest-2-1 (148 of 318) done in 96.95 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066 OK ( 30.32 sec) H2_dist_0.9_pao.inp -1.15369683 OK ( 20.86 sec) H2_dist_1.2_pao.inp -1.105593016 OK ( 15.13 sec) H2_dist_0.9_GP.inp -1.153605591 OK ( 0.59 sec) H2_dist_0.9_NN.inp -1.153602374 OK ( 1.92 sec) H2_dist_0.9_LAZY.inp -1.153510619 OK ( 0.56 sec) H2_GP_pot_checkforces.inp - OK ( 4.23 sec) H2_GP_overlap_checkforces.inp - OK ( 3.53 sec) H2_GP_r12_checkforces.inp - OK ( 4.14 sec) H2_LAZY_checkforces.inp - OK ( 4.78 sec) H2_NN_r12_checkforces.inp - OK ( 6.81 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-pao-4 (149 of 318) done in 92.87 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-1 Ar.inp -21.04944231 OK ( 3.11 sec) NO2_lsd.inp -41.80953287 OK ( 5.97 sec) Ar-2.inp -21.04944231 OK ( 3.76 sec) Ar-3.inp -21.04610872 OK ( 3.70 sec) H2O_tddfpt.inp - OK ( 29.38 sec) H2O-tddfpt-saop.inp -17.25120087 OK ( 77.72 sec) Ar-4.inp -21.0235417 OK ( 6.16 sec) Ar-5.inp -20.99356123 OK ( 5.28 sec) pyridine.inp -57.88808977 OK ( 6.81 sec) Ar-12.inp -20.98454527 OK ( 4.58 sec) Ar-6.inp -63.10192148 OK ( 4.62 sec) Ar-7.inp -63.10192148 OK ( 4.75 sec) Ar-8.inp -63.10192148 OK ( 4.96 sec) Ar-9.inp -63.29915444 OK ( 5.45 sec) Ar-10.inp -63.29916456 OK ( 5.19 sec) Ar-11.inp -63.29916456 OK ( 4.96 sec) Ar-13.inp -21.1988777 OK ( 4.27 sec) K2.inp -0.3765297932 OK ( 3.83 sec) H2.inp -1.06345575 OK ( 2.91 sec) H2O-geoopt.inp -17.15265559 OK ( 5.55 sec) H2O-fixed.inp -17.15247383 OK ( 6.19 sec) h2o_dip_berry.inp 2.91646301 OK ( 5.50 sec) h2o_dip_iso.inp 2.88539751 OK ( 5.87 sec) H2-inpp.inp - OK ( 2.42 sec) vdW_PP_GRIMME.inp -0.002910714182 OK ( 3.02 sec) core_pp_1.inp -17.06757317 OK ( 2.91 sec) core_pp_2.inp -16.52445511 OK ( 3.52 sec) vdW_PP_GRIMME_p1.inp -0.001365184193 OK ( 2.41 sec) vdW_PP_GRIMME_p2.inp -0.03685997321 OK ( 3.38 sec) Ar-fine-1.inp -21.10344502 OK ( 2.87 sec) H2O-none.inp -17.64549062 OK ( 2.88 sec) H2O-noheader.inp -17.64549062 OK ( 3.05 sec) h4.t1.inp -2.092710011 OK ( 2.52 sec) h4.t2.inp -1.169085773 OK ( 2.64 sec) h4.t3.inp -2.027288092 OK ( 2.65 sec) h4.t4.inp 2.205453342 OK ( 2.45 sec) h4.t5.inp -2.092710011 OK ( 2.53 sec) h2.t1.inp -1.136675562 OK ( 5.78 sec) h2.t2.inp -1.136675562 OK ( 5.00 sec) Li2-0-SCF-PBE.inp -3.497947795 OK ( 10.62 sec) Li2-1-nSCF-EV.inp -3.564447116 OK ( 3.61 sec) Li2-2-nSCF-EV93.inp -3.888849127 OK ( 3.06 sec) Li2-3-nSCF-EV93.inp 0.05449668078 OK ( 3.05 sec) Li2-4-nSCF-EV93.inp -0.1289939049 OK ( 2.98 sec) Ne_debug.inp -34.3345711 OK ( 4.88 sec) ghost_md.inp - OK ( 2.82 sec) hf.inp -19.51410572 OK ( 7.53 sec) He_PBE.inp -1.143985245 OK ( 2.88 sec) h2q.inp -0.7616221059 OK ( 2.30 sec) moldip_voronoi.inp -41.88176215 OK ( 10.67 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-1 (150 of 318) done in 314.95 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.953328489 OK ( 3.85 sec) HeH-water-cdft-state-1.inp - OK ( 6.54 sec) HeH-water-cdft-state-2.inp - OK ( 5.75 sec) HeH-water-mixed-cdft-1.inp 0.3189407584 OK ( 1.96 sec) HeH-water-mixed-cdft-2.inp 0.3189407584 OK ( 3.78 sec) HeH-water-mixed-cdft-3.inp -2.564762048 OK ( 5.14 sec) HeH-water-mixed-cdft-4.inp -2.564762048 OK ( 9.12 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/QS/regtest-cdft (151 of 318) done in 36.13 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725 OK ( 5.30 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726 OK ( 3.52 sec) Ar_mixed_cuboidal.inp -21.07447023 OK ( 5.65 sec) Ar_mixed_cylindrical.inp -21.0744717 OK ( 5.86 sec) Ar_neumann_x_periodic_yz.inp -21.07468629 OK ( 1.34 sec) Ar_neumann_z_periodic_xy.inp -21.07468629 OK ( 1.09 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.0743883 OK ( 1.98 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ps-implicit-1-1 (152 of 318) done in 24.74 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-15 metadyn1.inp -0.004656729457 OK ( 0.41 sec) metadyn2.inp -0.001467269462 OK ( 0.31 sec) metadyn3.inp -0.004655413968 OK ( 0.44 sec) metadyn4.inp -0.004664340983 OK ( 0.41 sec) metadyn5.inp 0.002608156579 OK ( 0.28 sec) metadyn6.inp -0.0001905990685 OK ( 0.28 sec) metadyn7.inp -0.0003393490556 OK ( 0.22 sec) metadyn8.inp 0.009809400932 OK ( 0.27 sec) fixed_points.inp 17.20019987 OK ( 0.03 sec) mtd_test0.inp -0.007528444529 OK ( 5.48 sec) mtd_test0_hill.inp -0.008277939535 OK ( 5.02 sec) mtd_test0_cuthill.inp -0.00876148635 OK ( 5.49 sec) mtd_test0_hillslow.inp -0.009752719333 OK ( 6.13 sec) mtd_test0_cuthillslow.inp -0.009807947449 OK ( 5.48 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-15 (153 of 318) done in 30.26 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/SE/regtest-3-4 SiO2_lr_quad.inp -80.52738667 OK ( 12.17 sec) Al2O3.inp -202.4557038 OK ( 18.77 sec) gly_noangvel.inp -49.65419017 OK ( 10.47 sec) Co_complex.inp -134.129934 OK ( 9.20 sec) N3_rp_md.inp -270.16556 OK ( 39.63 sec) N3_dp_md.inp -270.1656937 OK ( 21.21 sec) N3_rp_dp_md.inp -270.165613 OK ( 28.74 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/SE/regtest-3-4 (154 of 318) done in 140.18 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gw G0W0_H2O_PBE0.inp -17.09219981 OK ( 11.49 sec) G0W0_H2O_PBE0_ADMM.inp -17.08840479 OK ( 4.66 sec) G0W0_H2O_PBE_ADMM.inp -17.11063526 OK ( 3.28 sec) evGW_H2O_PBE.inp -17.05243767 OK ( 3.30 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.10220386 OK ( 7.25 sec) evGW_OH_PBE.inp -16.41492052 OK ( 7.62 sec) evGW_H2O_PBE_RI_HFX.inp -13.11247419 OK ( 2.53 sec) G0W0_H2O_PBE_periodic.inp -17.14484312 OK ( 37.27 sec) G0W0_H2O_PBE_pade.inp 16.221 OK ( 2.17 sec) evGW_OH_PBE_svd.inp -16.41492052 OK ( 4.62 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.11247419 OK ( 2.69 sec) scGW0_H2O_PBE.inp -17.1184412 OK ( 3.20 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gw (155 of 318) done in 90.08 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-nmr-4 he-gapw-1.inp 100.307 OK ( 2.18 sec) h2o-gapw-1.inp 458.213 OK ( 6.09 sec) ch4-gapw-1.inp 332.896 OK ( 6.11 sec) o2-gapw-uks-1.inp 754.575 OK ( 16.70 sec) he-gapw-no-soft-1.inp 8.07283e-07 OK ( 1.29 sec) c2h2_list-1.inp 287.95 OK ( 7.03 sec) no_list-1.inp 539.19 OK ( 19.40 sec) h2o-no2-selected-states-1.inp 431.547 OK ( 20.68 sec) h2o-no2-selected-states-2.inp 323.211 OK ( 18.57 sec) w2_3-selected-states-1.inp 364.094 OK ( 11.72 sec) w2_3-selected-states-2.inp 1698.09 OK ( 2.49 sec) ch4-gapw-restart-1.inp 332.896 OK ( 6.17 sec) o2-gapw-uks-restart-1.inp 754.53 OK ( 22.22 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-nmr-4 (156 of 318) done in 140.65 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ot-1 H2O.inp -17.13993294 OK ( 4.01 sec) H2O-print.inp -17.13993294 OK ( 7.49 sec) H2O-OT-1.inp -17.13993289 OK ( 3.30 sec) H2O-OT-2.inp -17.13993271 OK ( 1.86 sec) H2O-OT-3.inp -17.14010565 OK ( 6.33 sec) H2O-OT-4.inp -17.13983664 OK ( 1.26 sec) H2O-OT-5.inp -17.1402812 OK ( 0.75 sec) H2O-OT-6.inp -17.14023441 OK ( 4.17 sec) H2-1.inp -0.8143492894 OK ( 2.57 sec) H2-2.inp -0.8055180833 OK ( 1.68 sec) H2-3.inp -0.8189345848 OK ( 1.84 sec) Ar-14.inp -20.95260104 OK ( 0.36 sec) Ar-15.inp -20.94915329 OK ( 0.62 sec) Ar-16.inp -20.95260104 OK ( 0.33 sec) Ar-17.inp -20.94915311 OK ( 0.55 sec) Ar-18.inp -20.95260104 OK ( 0.53 sec) Ar-19.inp -20.94915329 OK ( 0.56 sec) Ar-20.inp -20.95260104 OK ( 0.35 sec) Ar-21.inp -20.9491533 OK ( 0.49 sec) H2O-7.inp -16.61131961 OK ( 0.51 sec) H2O-8.inp -16.81098264 OK ( 3.28 sec) H2O-9.inp -16.81101028 OK ( 1.59 sec) H2O-10.inp -16.81101155 OK ( 2.01 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 4.71 sec) H2O-OT-ASPC-2.inp -17.13994191 OK ( 2.78 sec) H2O-OT-ASPC-3.inp -17.13994199 OK ( 4.26 sec) H2O-OT-ASPC-4.inp -17.13994198 OK ( 3.84 sec) H2O-OT-ASPC-5.inp -17.13993069 OK ( 2.58 sec) H2O-OT-ASPC-6.inp -17.13941008 OK ( 1.87 sec) H2O-bs_input.inp -17.13993294 OK ( 1.33 sec) H2O-broyden-1.inp -17.16150836 OK ( 3.88 sec) H2O-broyden-2.inp -17.16049548 OK ( 4.90 sec) H2O-inverse_up.inp -17.14017488 OK ( 4.17 sec) H2O-magnetic.inp - OK ( 1.84 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ot-1 (157 of 318) done in 82.61 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.0229073561 OK ( 1.78 sec) dftd3_t5.inp -0.0001209522682 OK ( 1.55 sec) dftd3_t6.inp -84.2986351 OK ( 4.02 sec) dftd3_t7.inp -84.2986245 OK ( 2.89 sec) dftd3_t8.inp -0.00115782786 OK ( 3.07 sec) dftd3_t9.inp -0.001157726418 OK ( 1.24 sec) dftd3_t10.inp -0.001172963258 OK ( 1.33 sec) dftd3_t11.inp -84.29864001 OK ( 3.16 sec) dftd3_t12.inp -0.001172963258 OK ( 1.29 sec) dftd3_t13.inp -0.0004503705683 OK ( 0.53 sec) dftd3_t14.inp -0.0002234912301 OK ( 0.51 sec) dftd3_t15.inp -0.0002234912301 OK ( 0.45 sec) dftd3_t16.inp -0.02423607727 OK ( 1.23 sec) argon-vdW-DF1.inp -85.04054535 OK ( 1.94 sec) argon-vdW-DF2.inp -85.20254545 OK ( 1.02 sec) argon-vdW-DF-cx.inp -84.54205188 OK ( 1.07 sec) argon-vdW-DF1-C09.inp -84.50117958 OK ( 1.31 sec) argon-vdW-DF-optB88.inp -84.83650261 OK ( 1.59 sec) argon-vdW-DF-optPBE.inp -84.83934532 OK ( 1.67 sec) argon-vdW-DF2-b86r.inp -84.62927315 OK ( 1.31 sec) argon-vdW-DF-cx0p.inp -42.30332493 OK ( 3.84 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-dft-vdw-corr-2 (158 of 318) done in 36.80 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-nmr-1 H2O-NMR-1.inp 60.5916 OK ( 9.10 sec) H2O-NMR-1_rst.inp 60.5916 OK ( 3.71 sec) H2O-NMR-2.inp 60.5387 OK ( 6.47 sec) H2O-NMR-3.inp 60.4205 OK ( 6.46 sec) H2O-NMR-4.inp 75.1661 OK ( 2.73 sec) H2O-NMR-5.inp 60.5387 OK ( 5.62 sec) H2O-NMR-6.inp 60.5387 OK ( 5.74 sec) H2O-NMR-7.inp 60.5916 OK ( 5.48 sec) H2O-NMR-8.inp 60.5387 OK ( 6.82 sec) H2O-NMR-9.inp 60.4205 OK ( 7.15 sec) H2O-NMR-10.inp 60.5916 OK ( 5.38 sec) H2O-NMR-11.inp 60.5387 OK ( 7.89 sec) H2O-NMR-12.inp 60.6583 OK ( 6.63 sec) H2O-NMR-1-postene.inp 60.5916 OK ( 6.42 sec) H2O-NMR-1-postgeo.inp 64.1761 OK ( 25.40 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-nmr-1 (159 of 318) done in 111.00 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.855057313 OK ( 4.32 sec) H2_tz2p_lri_diag.inp -1.057769084 OK ( 1.55 sec) H2_tz2p_lri_ot.inp -1.102638482 OK ( 1.82 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.54 sec) O2_opt_lribas_contract.inp 0.010713267 OK ( 2.41 sec) O2_debug_ints.inp - OK ( 1.51 sec) H2O_lri_stress.inp -17.14960221 OK ( 1.95 sec) H2O_lri_inv_autoselect.inp -17.14529622 OK ( 0.83 sec) H2O_lri_shg.inp -10.25090614 OK ( 2.35 sec) H2O_lri_molopt.inp -17.16069009 OK ( 6.17 sec) H2O_lri_ppl.inp 0.00096169 OK ( 3.53 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-lrigpw (160 of 318) done in 29.97 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-6 NaCl_fe.inp 1.270033791 OK ( 1.06 sec) water_3_ddist.inp 0.01243314906 OK ( 0.65 sec) JAC_distr.inp -123.3535437 OK ( 11.25 sec) H2O-32_PME_distr.inp -0.6115441813 OK ( 0.35 sec) cf_genpot.inp -0.4377479285 OK ( 0.12 sec) Si_tersoff_rcut.inp -4.410687231 OK ( 0.60 sec) Si_tersoff.inp -4.410687231 OK ( 0.36 sec) Si_tersoff_2.inp -1.687751308 OK ( 2.56 sec) Si_tersoff_3.inp -7.597279448 OK ( 0.36 sec) C_tersoff.inp -97.15456117 OK ( 0.14 sec) SiH_tersoff.inp -3.433439655 OK ( 0.08 sec) ethene_colv1_g.inp 0.006465626681 OK ( 0.58 sec) ethene_colv2_g.inp 0.01767438685 OK ( 0.64 sec) nh3-meta-1_g.inp 0.1103559725 OK ( 0.68 sec) water_3_ddist_g.inp 0.01243314906 OK ( 0.61 sec) water_3_dist_g.inp -0.000146090953 OK ( 0.61 sec) water_3_dist_centers.inp 0.0001236953569 OK ( 0.72 sec) water_3_dist_centers2.inp 0.00111776817 OK ( 0.69 sec) water_3_dist_centers3.inp 0.00396688629 OK ( 0.66 sec) cubane_15.inp 0.1143720633 OK ( 0.50 sec) cubane_0.inp 0.1143720633 OK ( 0.43 sec) cf_genpot_debug.inp - OK ( 0.19 sec) uo2_buckmorse_nve.inp -50.76838906 OK ( 1.11 sec) water_3_dist_xyz.inp 0.0003678361904 OK ( 0.66 sec) argon_ext.inp 0.01844193736 OK ( 0.37 sec) extern_pot-test-01.inp -2.373498312 OK ( 0.08 sec) extern_pot-test-02.inp -2.373498312 OK ( 0.11 sec) extern_pot-test-03.inp -2.373498312 OK ( 0.13 sec) siepmann_sprik_top.inp -0.01384878753 OK ( 0.46 sec) siepmann_sprik_fcc.inp -0.005610226234 OK ( 0.34 sec) siepmann_sprik_OH.inp -0.07573957237 OK ( 0.36 sec) siepmann_sprik_H3O.inp -0.05598291509 OK ( 0.37 sec) siepmann_sprik_O.inp -0.05762036807 OK ( 0.42 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-6 (161 of 318) done in 28.26 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/SE/regtest H2O-MNDO.inp -351.4106285 OK ( 0.85 sec) c2h4.inp -311.7837339 OK ( 0.78 sec) ch2o.inp -475.5869878 OK ( 0.27 sec) ch4.inp -180.0547149 OK ( 0.18 sec) ch4-restart.inp -180.0547149 OK ( 0.11 sec) h2o.inp -348.5620132 OK ( 0.84 sec) h2o_lsd.inp -348.5620132 OK ( 0.99 sec) h2op.inp -325.3545797 OK ( 0.60 sec) hcn.inp -346.4968612 OK ( 0.66 sec) hf.inp -499.9850666 OK ( 0.55 sec) nh4.inp -256.9896545 OK ( 0.27 sec) st.inp -2068.332961 OK ( 4.04 sec) ch4-ot.inp -180.0538543 OK ( 1.30 sec) h2o_lsd-ot.inp -348.5620131 OK ( 20.38 sec) O-ROKS.inp -316.09952 OK ( 0.09 sec) O2-ROKS.inp -641.5694794 OK ( 1.64 sec) NO2-ROKS.inp -746.4119575 OK ( 1.63 sec) c2h4_rm1.inp -306.7650672 OK ( 0.21 sec) h2op_2.inp -329.2584341 OK ( 2.75 sec) h2po4.inp -2630.346133 OK ( 14.27 sec) geom.inp -5484.981154 OK ( 10.50 sec) b2h6_pm6.inp -191.2693215 OK ( 0.66 sec) ch2o_pm6.inp -440.2305129 OK ( 0.46 sec) hcn_pm6.inp -314.5286831 OK ( 0.33 sec) H2O-MNDOD.inp -351.4106285 OK ( 0.48 sec) hcl.inp -277.9825332 OK ( 0.57 sec) brcl.inp -421.7043924 OK ( 0.79 sec) sih_x.inp -96.26092844 OK ( 0.38 sec) sih_y.inp -96.26092844 OK ( 0.24 sec) tio.inp -349.2495412 OK ( 0.77 sec) tio_noheader.inp -349.2495412 OK ( 0.34 sec) H2O-MNDO-si.inp -351.4106285 OK ( 0.14 sec) H2O-MNDO-si-nc.inp -351.4106285 OK ( 0.14 sec) h2o_gks.inp -312.5023836 OK ( 0.29 sec) h2o_gks_p.inp -312.5025523 OK ( 2.17 sec) h2o_gks_e.inp -312.2850627 OK ( 1.50 sec) ice-ewald-mol.inp -2502.02062 OK ( 1.19 sec) ice-ewald-nomol.inp -2502.02062 OK ( 1.06 sec) ice-ewald-r_cut.inp -2502.018523 OK ( 0.98 sec) dimer_atprop.inp -697.0821151 OK ( 4.25 sec) h2o_vib.inp 1922.908914 OK ( 4.62 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/SE/regtest (162 of 318) done in 84.26 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-5 JAC.inp -123.3535437 OK ( 8.81 sec) JAC_us.inp -123.3028415 OK ( 8.45 sec) JAC_gen.inp -125.3316819 OK ( 10.63 sec) arginine.inp 0.1094507244 OK ( 0.28 sec) arginine0.inp 0.1152673853 OK ( 0.23 sec) arginine_crossC.inp 0.1152673853 OK ( 0.27 sec) water_reord.inp 0.001837009433 OK ( 0.65 sec) phenobenz.inp 0.2187388483 OK ( 0.29 sec) liquid.inp -85.77479499 OK ( 1.30 sec) wat125.inp -2.014827862 OK ( 0.38 sec) wat125_Tanneal.inp 125.766658 OK ( 0.40 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.43 sec) argon_GENPOT.inp -0.2112299542 OK ( 0.69 sec) H2O-1-GENPOT.inp -0.0001707547128 OK ( 0.19 sec) H2O-1-GENPOT-2.inp -0.0001707547128 OK ( 0.17 sec) argon_GENPOT_fcc-ql.inp 0.7372533149 OK ( 0.30 sec) H2OFe-5_75.inp -4.640857361 OK ( 0.74 sec) acn-2.inp - OK ( 0.81 sec) H2OFe-5_75-2.inp - OK ( 0.38 sec) I3.inp 13.03987398 OK ( 0.25 sec) water_tip4p.inp -0.01113905294 OK ( 1.13 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-5 (163 of 318) done in 36.77 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.36 sec) CH4-PBE0_TC.inp -7.943922074 OK ( 4.12 sec) CH3-PBE0_TC.inp -7.343518038 OK ( 4.51 sec) CH3-PBE0_TC_LRC.inp -7.35848767 OK ( 5.48 sec) CH4-PBE0_TC_LRC.inp -7.960998212 OK ( 4.35 sec) farming-1.inp - OK ( 7.29 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.8719672 OK ( 3.27 sec) Ne-periodic-shortrange.inp -772.9818464 OK ( 5.32 sec) wB97X-V.inp -1.110989886 OK ( 2.12 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hybrid-4 (164 of 318) done in 37.82 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466878 OK ( 5.06 sec) Ar_mixed_periodic_cuboidal.inp -21.07467014 OK ( 3.41 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822 OK ( 4.79 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626 OK ( 1.06 sec) Ar_neumann.inp -21.07453252 OK ( 5.14 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ps-implicit-1-2 (165 of 318) done in 19.46 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568 OK ( 7.99 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939354 OK ( 4.71 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211843 OK ( 5.92 sec) h2o_pbe0_admm-none_t1.inp -16.96838171 OK ( 12.41 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134032 OK ( 9.95 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mom-2 (166 of 318) done in 40.98 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-epr-1 NO2-EPR-1.inp -0.0012817 OK ( 25.10 sec) NO2-EPR-2.inp -0.00142773 OK ( 17.62 sec) NO2-EPR-3.inp -0.00166564 OK ( 20.69 sec) NO2-EPR-keys-1.inp -0.00130768 OK ( 15.57 sec) H2Om.inp -75.90112324 OK ( 9.00 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-epr-1 (167 of 318) done in 87.97 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hfx-block H2-block-01.inp -5.925851044 OK ( 8.38 sec) H2-block-02.inp -5.925851044 OK ( 6.68 sec) H2-block-03.inp -5.925851044 OK ( 6.34 sec) H2-block-04.inp -5.925851044 OK ( 6.41 sec) H2-block-05.inp -6.057724554 OK ( 1.80 sec) H2-block-06.inp -5.799431944 OK ( 11.90 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hfx-block (168 of 318) done in 41.52 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-kind ch2o_1.inp -22.56644339 OK ( 3.16 sec) ch2o_2.inp -22.56644339 OK ( 0.77 sec) ch2o_3.inp -59.93603129 OK ( 2.94 sec) ch2o_4.inp -59.93603129 OK ( 0.62 sec) ch2o_5.inp -22.56644339 OK ( 0.78 sec) ch2o_6.inp -59.93603129 OK ( 0.71 sec) ch2o_7.inp -22.56644339 OK ( 0.95 sec) ch2o_8.inp -22.56644339 OK ( 0.61 sec) ch2o_9.inp -22.56644339 OK ( 0.57 sec) H2_upf.inp -1.135018621 OK ( 6.46 sec) H2O_upf.inp -17.11481901 OK ( 10.89 sec) CH2O_upf.inp -22.74200671 OK ( 13.88 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-kind (169 of 318) done in 42.35 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 26.11 sec) hbn3_1h2o_ff_pyz.inp 29.6955615 OK ( 14.30 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 15.55 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 16.60 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 12.71 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-slab (170 of 318) done in 85.28 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gapw-3 CO.inp -113.2755519 OK ( 8.53 sec) CO_xastpxhh.inp -103.602119 OK ( 31.17 sec) CO_xastpval.inp -113.2755519 OK ( 2.04 sec) CO_xastpxhh_loclist.inp -89.94440214 OK ( 5.41 sec) CO_xes_core1homo0.inp -112.7741615 OK ( 7.19 sec) CO_xes_core0.5.inp -103.5126689 OK ( 19.87 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gapw-3 (171 of 318) done in 74.22 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.369362463 OK ( 9.42 sec) CH3-BP-MO_NO_DIAG.inp -7.369362463 OK ( 10.86 sec) CH3-BP-NONE.inp -7.367849869 OK ( 18.97 sec) CH3-BP-NONE_OT_OFF.inp -7.398047942 OK ( 15.67 sec) CH3-BP-NO_CORR_GPW.inp -7.403396367 OK ( 17.03 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343 OK ( 21.96 sec) H2O-admm-emd.inp -16.76431181 OK ( 17.74 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-admm-1 (172 of 318) done in 111.64 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.077121362 OK ( 12.17 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.078590575 OK ( 13.80 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.079211851 OK ( 10.71 sec) CH4-BP-CAUCHY.inp -8.078590575 OK ( 12.01 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.079211851 OK ( 8.62 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.4579564755 OK ( 9.52 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.4952900334 OK ( 10.31 sec) admm_dbcsr_thread_dist.inp -217.9258075 OK ( 16.90 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-admm-3 (173 of 318) done in 94.04 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-5 si8_pmix.inp -31.29234301 OK ( 5.98 sec) si8_kerker.inp -31.15224295 OK ( 4.06 sec) si8_pulay.inp -31.16058546 OK ( 5.07 sec) si8_broy.inp -31.14863008 OK ( 5.16 sec) si8_pulay_md.inp -31.16216175 OK ( 20.78 sec) si8_pulay_skip.inp -31.16145405 OK ( 9.41 sec) si8_pulay_reduce.inp -31.16058546 OK ( 4.90 sec) si8_pulay_restore.inp -31.16058546 OK ( 4.87 sec) si8_pulay_inverse.inp -31.16058546 OK ( 4.33 sec) si8_pulay_inv_dbcsr.inp -31.16058546 OK ( 3.68 sec) si8_pulay_off.inp -33.01431208 OK ( 3.31 sec) si8_pmix_nosmear_mocubes.inp -31.18760297 OK ( 3.75 sec) si8_pulay_mocubes.inp -31.16058546 OK ( 3.77 sec) si7c_kerker_test4.inp -32.89224024 OK ( 3.34 sec) si7c_kerker_test4_nopmix.inp -32.96309487 OK ( 2.92 sec) si7c_pulay_gapw.inp -32.83223838 OK ( 4.19 sec) si7c_broy_gapw.inp -32.75458171 OK ( 4.54 sec) si7c_broy_gapw_a04_atomic.inp -32.8400475 OK ( 6.15 sec) si7c_broy_gapw_a04_restart.inp -32.70494374 OK ( 1.06 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202169 OK ( 5.85 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-5 (174 of 318) done in 107.13 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232 OK ( 31.16 sec) H2O_mixed_periodic_cylindrical.inp -17.321934 OK ( 12.03 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ps-implicit-2-3 (175 of 318) done in 43.19 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.41 sec) wat_freq_norot.inp 1736.710173 OK ( 0.16 sec) wat_freq_freeze.inp -37.593284 OK ( 0.15 sec) wat_mode_sel.inp - OK ( 0.13 sec) wat_mode_sel_range.inp - OK ( 0.16 sec) wat_md_vib_init.inp 167.182339 OK ( 0.15 sec) ethene-vib-mode-sel-int.inp 57.938395 OK ( 0.38 sec) N3dye_geoopt.inp 0.5616272352 OK ( 25.34 sec) N3dye_vib_bfgs.inp 1505.259463 OK ( 2.28 sec) N3dye_vib_bfgs2.inp 1721.151818 OK ( 1.02 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.15 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.02 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.29 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.05 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.25 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-5-vib (176 of 318) done in 33.95 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.369362463 OK ( 12.17 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.400820804 OK ( 6.79 sec) CH3-BP-CAUCHY.inp -7.369362463 OK ( 6.27 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.400820804 OK ( 6.27 sec) CH4-BP-MO_DIAG.inp -8.078590575 OK ( 4.85 sec) CH4-BP-MO_NO_DIAG.inp -8.078590575 OK ( 3.72 sec) CH4-BP-NONE.inp -8.076307589 OK ( 3.91 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-admm-2 (177 of 318) done in 43.98 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.369362455 OK ( 22.54 sec) CH3-BP-NONE_DM.inp -7.367849869 OK ( 6.27 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.398047871 OK ( 5.89 sec) CH4-BP-NONE_DM.inp -8.076307589 OK ( 5.50 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.077121354 OK ( 3.63 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703449 OK ( 6.10 sec) H2+-BLOCKED-NONE_DM.inp -0.4579564755 OK ( 5.06 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-admm-dm (178 of 318) done in 54.99 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-almo-1 almo-x.inp -137.6531229 OK ( 10.71 sec) almo-guess.inp -137.6530429 OK ( 7.53 sec) almo-scf.inp -137.6522141 OK ( 8.07 sec) almo-d.inp -85.96394479 OK ( 19.03 sec) almo-fullx.inp -137.6538995 OK ( 5.00 sec) almo-fullx-then-scf.inp -137.6530434 OK ( 6.48 sec) almo-then-wannier.inp -137.653091 OK ( 7.91 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-almo-1 (179 of 318) done in 64.72 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ot-2 N3-1.inp -29.59821176 OK ( 2.50 sec) N3-2.inp -29.65932125 OK ( 5.82 sec) N3-3.inp -29.49104041 OK ( 2.61 sec) N3-4.inp -29.21393267 OK ( 2.87 sec) N3-5.inp -29.50636857 OK ( 4.63 sec) N3-6.inp -29.47155901 OK ( 3.18 sec) N3-7.inp -29.34245996 OK ( 2.23 sec) N3-8.inp -27.49588881 OK ( 2.73 sec) N3-9.inp -29.51855117 OK ( 1.41 sec) N3-10.inp -29.76885497 OK ( 1.27 sec) H2O-sic-ad-1.inp -16.09479367 OK ( 2.49 sec) H2O-sic-ad-2.inp -16.19211476 OK ( 2.13 sec) H-1.inp -0.4874782293 OK ( 1.24 sec) H-2.inp -0.4874758872 OK ( 0.41 sec) H2O-1.inp -15.4223921 OK ( 0.37 sec) H2O.inp -17.16150637 OK ( 3.44 sec) H2O-dist-1.inp -34.28553811 OK ( 1.96 sec) H2O-dist-2.inp -34.28553811 OK ( 0.78 sec) H2O-dist-3.inp -34.28553811 OK ( 0.74 sec) H2O-dist-4.inp -34.28553811 OK ( 0.74 sec) H2O-dist-8.inp -33.4701239 OK ( 0.73 sec) H2_trip.inp -0.7161956351 OK ( 1.31 sec) C-sic-1.inp -5.252602348 OK ( 3.45 sec) C-sic-2.inp -5.284206206 OK ( 2.10 sec) C_ot.inp -5.337464545 OK ( 2.10 sec) C_fermi.inp -5.341092846 OK ( 0.87 sec) Al_fermi.inp -8.172968387 OK ( 5.13 sec) H2O-plan-2.inp - OK ( 3.86 sec) H2O-plan-3.inp - OK ( 5.71 sec) H2O-broy.inp -15.92280593 OK ( 1.57 sec) H2O-dist-17.inp -33.4701239 OK ( 0.38 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ot-2 (180 of 318) done in 70.77 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.15650877 OK ( 8.40 sec) H2O-32-dftb-ls-8.inp -65.15650905 OK ( 5.52 sec) H2O-32-dftb-trs4-dyn.inp -32.57418613 OK ( 2.28 sec) H2_curvy-1.inp -27.80868729 OK ( 2.62 sec) H2_curvy-2.inp -27.80868729 OK ( 7.31 sec) H2_curvy-3.inp -27.80868729 OK ( 2.75 sec) H2O-chebyshev-01.inp -32.57418728 OK ( 10.10 sec) H2O-ewindow-01.inp -17.17845907 OK ( 10.43 sec) H2O-dft-ecube.inp -51.49612315 OK ( 15.15 sec) H2O-dipole.inp 0.48621123 OK ( 4.66 sec) H2O-restart-write.inp -51.49612315 OK ( 4.64 sec) H2O-restart-read.inp -51.49612342 OK ( 2.12 sec) H2O-restart-read-curvy.inp -51.49612407 OK ( 2.84 sec) H2O-curvy-prop.inp -17.16392679 OK ( 4.78 sec) H2O-dftb-tc2-1.inp -65.15650935 OK ( 1.07 sec) H2O-dftb-tc2-2.inp -65.15650935 OK ( 0.82 sec) ch4_DIIS-TRS4.inp -7.995026751 OK ( 2.10 sec) cho_DIIS-TRS4.inp -22.13702802 OK ( 5.33 sec) C_TRS4.inp -5.308383918 OK ( 40.44 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-dm-ls-scf-3 (181 of 318) done in 133.35 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.46109648 OK ( 0.50 sec) UO2-2x2x2-coord-scaled-3.inp -77.46109648 OK ( 0.24 sec) UO2-2x2x2-binary_restart-1.inp -77.45103639 OK ( 0.33 sec) UO2-2x2x2-binary_restart-2.inp -77.42681912 OK ( 0.45 sec) UO2-2x2x2-binary_restart-3.inp -77.40127266 OK ( 0.49 sec) UO2-2x2x2-binary_restart-4.inp -77.38419055 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.4960493 OK ( 0.55 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.4668269 OK ( 0.61 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.4366645 OK ( 0.55 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.4199162 OK ( 0.72 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.45103642 OK ( 0.55 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.42681855 OK ( 0.54 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.4012713 OK ( 0.56 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.38418908 OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.4960497 OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.4668267 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.4366635 OK ( 0.69 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.4199144 OK ( 0.73 sec) UO2-switch2binary_restart-1.inp -77.42630215 OK ( 0.84 sec) UO2-switch2binary_restart-2.inp -77.37944057 OK ( 0.92 sec) UO2-switch2binary_restart-3.inp -77.3721605 OK ( 0.80 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.4211841 OK ( 0.73 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437601 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.4369699 OK ( 1.70 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.4402982 OK ( 1.67 sec) UO2-2x2x2-non-harm-cs.inp -118.4712072 OK ( 1.71 sec) UO2-2x2x2-genpot_units.inp -77.46109643 OK ( 0.55 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.44736163 OK ( 0.46 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.42355055 OK ( 0.96 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.4966764 OK ( 0.61 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468201 OK ( 1.70 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.45104347 OK ( 0.63 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.42293359 OK ( 0.95 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.5083796 OK ( 0.73 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726 OK ( 1.66 sec) UO2-2x2x2-cascade-1.inp -77.22332465 OK ( 1.99 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.45104347 OK ( 0.48 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799 OK ( 0.53 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.40035438 OK ( 0.58 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.45103639 OK ( 0.53 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.4630668 OK ( 0.66 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.40215717 OK ( 0.59 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.44736163 OK ( 0.62 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476 OK ( 0.72 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.40061412 OK ( 0.63 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.45103639 OK ( 0.58 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.4630674 OK ( 0.60 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.4021626 OK ( 0.63 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.44841677 OK ( 0.95 sec) UO2-2x2x2-geo_opt-cg.inp -77.44841677 OK ( 0.33 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.44841677 OK ( 0.33 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.5301588 OK ( 1.97 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.5301588 OK ( 0.41 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.5301588 OK ( 0.41 sec) UO2-4x4x4-fixd.inp -619.5881548 OK ( 0.85 sec) UO2-4x4x4-cs-fixd.inp 0.00841 OK ( 1.14 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.32 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.69 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.99 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-7-2 (182 of 318) done in 46.32 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-polar h2o_LRraman.inp 0.006179870499 OK ( 2.19 sec) h2o_LRraman_loc.inp 0.009267643345 OK ( 7.02 sec) h2o_LRraman_noort.inp 0.02021511224 OK ( 2.35 sec) H2O_md_polar.inp 0.6195365196 OK ( 17.67 sec) xTB_LRraman.inp 0.8073529938 OK ( 0.97 sec) xTB_LRraman_loc.inp 0.8073529938 OK ( 0.60 sec) h2o_LRraman_LRI.inp 0.004283511654 OK ( 3.58 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-polar (183 of 318) done in 34.37 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-dcdr h2o_apt.inp -0.879586 OK ( 10.40 sec) h2o_apt_loc.inp -0.879586 OK ( 10.45 sec) h2o_apt_pbc.inp -0.938707 OK ( 8.39 sec) h2o_apt_pbc_loc.inp -0.93877 OK ( 10.85 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-dcdr (184 of 318) done in 40.10 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sparsity Ar-ref-1.inp -41.93881705 OK ( 6.58 sec) Ar-ref-2.inp -42.09263109 OK ( 4.48 sec) Ar-ref-3.inp -42.1148899 OK ( 7.96 sec) Ar-ref-4.inp -42.28547137 OK ( 13.80 sec) Ar-ref-5.inp -42.1148899 OK ( 6.91 sec) Ar-ref-6.inp -42.28547137 OK ( 6.35 sec) Ar-ref-7.inp -42.28547137 OK ( 9.50 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sparsity (185 of 318) done in 55.58 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.7849516 OK ( 7.82 sec) H2O-hybrid-b3lyp_shortcut.inp -76.3733894 OK ( 1.88 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335 OK ( 1.58 sec) Li-hybrid-rcam-b3lyp.inp -7.446077327 OK ( 13.70 sec) Ne-hybrid-rcam-b3lyp.inp -128.8726025 OK ( 4.86 sec) Li-hybrid-MCY3.inp -7.463236027 OK ( 11.40 sec) Ne-hybrid-MCY3.inp -128.8615994 OK ( 3.48 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hybrid-3 (186 of 318) done in 44.72 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.055225 OK ( 5.30 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885699 OK ( 4.85 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272 OK ( 4.88 sec) si8_noort_broy_wc_direct_ene.inp 555.1771783 OK ( 6.72 sec) si8_lsd_broy_stm.inp -30.92831595 OK ( 5.48 sec) si8_lsd_broy_wc_ene.inp 1440.465569 OK ( 5.77 sec) si8_lsd_broy_wc.inp 2032.378845 OK ( 7.97 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-6-2 (187 of 318) done in 40.96 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-nonortho graphite.inp -19.52493251 OK ( 4.04 sec) graphite2.inp -19.7272967 OK ( 2.36 sec) graphite3.inp -19.52493251 OK ( 2.60 sec) graphite-stm.inp - OK ( 36.99 sec) graphite-lumo.inp -15.51703 OK ( 7.81 sec) graph_b111.inp 21.59561879 OK ( 12.38 sec) graph_b111_gapw.inp 17.06607697 OK ( 14.38 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-nonortho (188 of 318) done in 80.55 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-md-extrap extrap-1.inp -34.29743922 OK ( 5.14 sec) extrap-2.inp -34.29743947 OK ( 4.57 sec) extrap-3.inp -34.29743947 OK ( 4.71 sec) extrap-4.inp -23.96820621 OK ( 4.45 sec) extrap-5.inp -34.29743947 OK ( 1.76 sec) extrap-6.inp -34.2974397 OK ( 2.52 sec) extrap-7.inp -24.76638358 OK ( 3.83 sec) extrap-8.inp -34.29743792 OK ( 4.31 sec) extrap-9.inp -34.29743943 OK ( 2.93 sec) extrap-10.inp -34.29743947 OK ( 2.69 sec) extrap-1-far.inp -34.03789069 OK ( 2.64 sec) extrap-2-far.inp -34.03789067 OK ( 3.34 sec) extrap-3-far.inp -34.03789067 OK ( 3.50 sec) extrap-4-far.inp -34.03789067 OK ( 4.25 sec) extrap-5-far.inp -34.03789067 OK ( 3.06 sec) extrap-6-far.inp -34.03789056 OK ( 3.07 sec) extrap-7-far.inp -34.03789065 OK ( 3.48 sec) extrap-8-far.inp -34.03789067 OK ( 3.82 sec) extrap-9-far.inp -34.03789088 OK ( 2.32 sec) extrap-10-far.inp -34.03789067 OK ( 1.81 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-md-extrap (189 of 318) done in 68.19 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-almo-trustr BN-cg.inp -101.7013857 OK ( 9.26 sec) FHchain-dogleg.inp -99.28298486 OK ( 53.19 sec) water-ionic-md-cauchy.inp -33.94233707 OK ( 15.71 sec) ice-block-diag-trustr.inp -137.5573045 OK ( 19.05 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-almo-trustr (190 of 318) done in 97.21 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166675 OK ( 11.95 sec) H2O-meta.inp -17.16168354 OK ( 8.46 sec) H2O-meta_res0.inp -17.16173774 OK ( 3.39 sec) H2O-meta_res1.inp -17.16200759 OK ( 2.12 sec) H2O-meta_res2.inp -17.16019189 OK ( 3.95 sec) H2O-meta_res3.inp -17.16211384 OK ( 2.87 sec) H2O-tpss.inp -34.4756404 OK ( 3.60 sec) H2O-tpss_new.inp -34.4756404 OK ( 1.87 sec) farming.inp - OK ( 2.78 sec) H2O-meta_coord.inp -17.15682022 OK ( 5.58 sec) H2O-meta_coord_1.inp -17.16123332 OK ( 3.09 sec) H2O-meta_coord_2.inp -17.15682007 OK ( 2.98 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-2-2 (191 of 318) done in 52.64 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/SE/regtest-4 4ring1.inp -596.9932048 OK ( 16.47 sec) 4ring2.inp -596.9925371 OK ( 15.49 sec) 5ring1.inp -747.2103543 OK ( 17.38 sec) 5ring2.inp -747.2103543 OK ( 13.21 sec) 5ring3.inp -747.2096556 OK ( 17.38 sec) 6ring1.inp -896.901104 OK ( 8.49 sec) 6ring2.inp -896.9011801 OK ( 9.41 sec) 6ring3.inp -896.9005808 OK ( 8.87 sec) 6ring4.inp -896.900574 OK ( 5.91 sec) 6ring5.inp -896.9028927 OK ( 5.82 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/SE/regtest-4 (192 of 318) done in 118.43 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417645 OK ( 1.21 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733561 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642687 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849697 OK ( 0.44 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621683 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166 OK ( 0.49 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474 OK ( 0.46 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332341 OK ( 0.44 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023 OK ( 0.49 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456 OK ( 0.63 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325019 OK ( 1.69 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925 OK ( 1.65 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718 OK ( 1.31 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336754 OK ( 1.75 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/QS/regtest-2-erf (193 of 318) done in 12.74 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/LIBTEST test_01.inp - OK ( 3.39 sec) test_02.inp - OK ( 0.79 sec) test_pw.inp - OK ( 0.16 sec) test_pw_02.inp - OK ( 0.06 sec) test_pw_03.inp - OK ( 0.05 sec) test_pw_04.inp - OK ( 5.33 sec) test_pw_05.inp - OK ( 0.06 sec) test_cp_fm_gemm_01.inp - OK ( 0.26 sec) test_cp_fm_gemm_02.inp - OK ( 1.63 sec) eig.inp - OK ( 0.07 sec) dbcsr_mm_blas.inp - OK ( 4.56 sec) dbcsr_multistack.inp - OK ( 0.90 sec) dbcsr_types.inp - OK ( 0.61 sec) dbcsr_blocks_01.inp 2.097890895e+10 OK ( 12.65 sec) dbcsr_blocks_02.inp 2.122917413e+10 OK ( 10.35 sec) dbcsr_blocks_03.inp 2.156153369e+10 OK ( 2.83 sec) dbcsr_blocks_04.inp 2.13044391e+10 OK ( 4.38 sec) dbcsr_blocks_05.inp 2.145548829e+10 OK ( 5.27 sec) dbcsr_types_01.inp 272584373.3 OK ( 7.83 sec) dbcsr_types_02.inp 272584373.3 OK ( 0.21 sec) dbcsr_types_03.inp 272584373.3 OK ( 0.26 sec) dbcsr_types_04.inp 272584373.3 OK ( 0.29 sec) dbcsr_types_05.inp 272584373.3 OK ( 0.30 sec) dbcsr_io_1.inp - OK ( 0.07 sec) dbcsr_order_N.inp 1910924.895 OK ( 2.90 sec) dbm_blocks_01.inp 2.097890895e+10 OK ( 0.19 sec) dbm_blocks_02.inp 2.122917413e+10 OK ( 0.15 sec) dbm_blocks_03.inp 2.156153369e+10 OK ( 0.12 sec) dbm_blocks_04.inp 2.13044391e+10 OK ( 0.19 sec) dbm_blocks_05.inp 2.145548829e+10 OK ( 0.11 sec) dbm_order_N.inp 1910924.895 OK ( 0.52 sec) test_eri_mme_accuracy.inp - OK ( 0.65 sec) test_eri_mme_accuracy_longrange.inp - OK ( 0.74 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.67 sec) test_eri_mme_performance.inp - OK ( 1.26 sec) test_minimax.inp - OK ( 0.56 sec) test_shg_integrals_01.inp - OK ( 1.52 sec) test_shg_integrals_02.inp - OK ( 0.58 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/LIBTEST (194 of 318) done in 72.47 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hfx-stress ch3-admm.inp -7.172206794 OK ( 25.26 sec) ch3.inp 28.39028022 OK ( 5.23 sec) ch4-admm.inp -7.106951963 OK ( 12.70 sec) h2o.inp 12.62975064 OK ( 3.30 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hfx-stress (195 of 318) done in 46.49 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-3 silicon_cluster.inp -14.000246 OK ( 0.13 sec) silicon_cluster_2.inp -14.1634971 OK ( 0.21 sec) silicon_cluster_3.inp -14.50340225 OK ( 0.19 sec) silicon_cluster_4.inp -14.55204355 OK ( 0.44 sec) silicon_cluster_5.inp -14.56627672 OK ( 0.16 sec) silicon_cluster_6.inp -14.56368579 OK ( 0.24 sec) al2o3.inp -281.4947998 OK ( 0.98 sec) al2o3-res.inp -281.5185543 OK ( 1.96 sec) nh3_4x6.inp -0.6090690347 OK ( 0.23 sec) nh3_4x6_npt.inp -0.6125676353 OK ( 0.29 sec) nh3_dist.inp -0.6090687766 OK ( 0.31 sec) nh3_dist_npt.inp -0.6125675494 OK ( 0.31 sec) cu_eam_0.inp 0.165412608 OK ( 0.21 sec) cu_eam_1.inp -4.097149918 OK ( 0.21 sec) cu_eam_2.inp -4.096778366 OK ( 0.24 sec) cu_eam_3.inp -0.08911861109 OK ( 1.94 sec) NaCl.inp -75.42718738 OK ( 0.55 sec) NaCl-H2O.inp -8.480018753 OK ( 0.39 sec) water_2_TS.inp -0.000702308 OK ( 2.74 sec) water_2_TS_CG.inp -0.0034700359 OK ( 9.10 sec) argon.inp -0.0001787063 OK ( 2.07 sec) 2d_pot.inp -0.3565466437 OK ( 0.09 sec) ace_ala_nme.inp -0.1185300854 OK ( 1.48 sec) ace_ala_nme-ambconn.inp -0.118530085 OK ( 1.11 sec) ace_ala_nme-amber.inp -0.109070715 OK ( 0.25 sec) agpt.inp -2.920773279 OK ( 0.67 sec) flibe_nopol.inp 0.01126002809 OK ( 0.17 sec) fli_nopol_small1.inp 2.935980451 OK ( 0.09 sec) fli_nopol_small2.inp 0.008731955712 OK ( 0.07 sec) fli_nopol_small3.inp 3.641354401e-06 OK ( 0.06 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-3 (196 of 318) done in 26.88 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.80842206 OK ( 1.47 sec) H2-big-2.inp -27.80842206 OK ( 0.97 sec) H2-big-3.inp -27.8085864 OK ( 1.07 sec) H2-big-4.inp -27.80850517 OK ( 1.04 sec) H2-big-5.inp -18.23364515 OK ( 0.47 sec) H2-big-6.inp -18.23364515 OK ( 0.29 sec) H2-big-7.inp -27.80842206 OK ( 1.84 sec) H2-big-8.inp -27.80842206 OK ( 2.07 sec) H2-big-9.inp -27.80839564 OK ( 0.97 sec) H2-big-10.inp -27.86156892 OK ( 3.91 sec) H2-big-11.inp -27.86159037 OK ( 7.86 sec) H2-big-12.inp -27.80842206 OK ( 1.01 sec) H2O-32-se-ls-2.inp -91.84480992 OK ( 2.62 sec) H2-big-nimages.inp -27.80842206 OK ( 1.16 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 1.26 sec) H2O-32-dftb-ls-2-2.inp -32.56646782 OK ( 4.37 sec) H2O-32-dftb-ls-3.inp -65.15650857 OK ( 2.53 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-dm-ls-scf-1 (197 of 318) done in 34.92 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-rtp-2 H2-emd_CN.inp -0.9022396856 OK ( 3.91 sec) H2-emd_EM.inp -0.9022400194 OK ( 3.85 sec) H2-emd_ETRS_PADE.inp -0.9022400194 OK ( 3.25 sec) H2-rtp_CN.inp -0.9022396834 OK ( 3.41 sec) H2-rtp_ETRS_PADE.inp -0.9022396835 OK ( 3.46 sec) H2-emd_restart.inp -0.9022400194 OK ( 3.94 sec) H2-emd_restart-1.inp -0.9022410277 OK ( 1.27 sec) H2-rtp_restart.inp -0.9022396835 OK ( 1.57 sec) H2-rtp_restart-1.inp -0.9022396836 OK ( 1.01 sec) H2-rtp-efield.inp -0.8296879654 OK ( 3.58 sec) H2-emd-efield.inp -0.8948668548 OK ( 4.68 sec) H2-emd-efield-ramp.inp -0.8866746087 OK ( 5.56 sec) H2-emd-efield-custom.inp -0.902238072 OK ( 6.29 sec) H2-rtp_ETRS_ARNOLDI.inp -0.9022396835 OK ( 1.78 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701 OK ( 15.06 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-rtp-2 (198 of 318) done in 62.62 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913 OK ( 6.29 sec) H2O_sccs_td_cd5_fg.inp -17.23638537 OK ( 7.50 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sccs-1 (199 of 318) done in 13.79 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.2266538 OK ( 7.71 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239 OK ( 9.31 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sccs-3 (200 of 318) done in 17.02 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/ATOM/regtest-1 Ac.inp -24338.79103 OK ( 0.09 sec) Ag.inp -5315.691187 OK ( 0.37 sec) Al.inp -242.8152325 OK ( 0.23 sec) Am.inp -30427.7928 OK ( 0.42 sec) Ar.inp -526.6944468 OK ( 0.20 sec) As.inp -2260.822277 OK ( 0.33 sec) At.inp -21838.16713 OK ( 0.11 sec) Au.inp -19017.20379 OK ( 0.15 sec) Ba.inp -8135.267023 OK ( 0.13 sec) Be.inp -12.02866675 OK ( 0.09 sec) Bi.inp -21538.49206 OK ( 0.44 sec) B.inp -24.64299612 OK ( 0.21 sec) Bk.inp -29092.10294 OK ( 0.19 sec) Br.inp -2573.230345 OK ( 0.06 sec) Ca.inp -36.62434872 OK ( 0.07 sec) Cd.inp -4755.162251 OK ( 0.05 sec) Ce.inp -7580.953296 OK ( 0.13 sec) Cf.inp -32945.089 OK ( 0.11 sec) C.inp -37.80045348 OK ( 0.21 sec) Cl.inp -12.014422 OK ( 0.07 sec) Cm.inp -32145.5875 OK ( 0.09 sec) Co.inp -1380.064009 OK ( 0.17 sec) Cr.inp -1048.280115 OK ( 0.17 sec) Cs.inp -7783.852859 OK ( 0.33 sec) Cu.inp -1660.94758 OK ( 0.37 sec) Dy.inp -12424.35925 OK ( 0.27 sec) Er.inp -13365.37635 OK ( 0.21 sec) Es.inp -28975.41815 OK ( 0.07 sec) Eu.inp -11038.90094 OK ( 0.24 sec) Fe.inp -1269.185907 OK ( 0.04 sec) F.inp -24.15593024 OK ( 0.06 sec) Fm.inp -31274.34582 OK ( 0.18 sec) Fr.inp -24256.5335 OK ( 0.18 sec) Ga.inp -141.3051365 OK ( 0.07 sec) Gd.inp -10382.68767 OK ( 0.13 sec) Ge.inp -2076.605271 OK ( 0.36 sec) He.inp -2.855160426 OK ( 0.03 sec) Hf.inp -14315.15786 OK ( 0.08 sec) Hg.inp -18489.96942 OK ( 0.47 sec) H.inp -0.4576486485 OK ( 0.05 sec) Ho.inp -12061.46364 OK ( 0.22 sec) I.inp -6277.337938 OK ( 0.05 sec) In.inp -5742.002592 OK ( 0.30 sec) Ir.inp -16809.39285 OK ( 0.33 sec) K.inp -599.8947678 OK ( 0.05 sec) Kr.inp -1202.23854 OK ( 0.06 sec) La.inp -8907.178393 OK ( 0.09 sec) Li.inp -7.448964316 OK ( 0.06 sec) Lr.inp -33560.76145 OK ( 0.16 sec) Lu.inp -13847.75484 OK ( 0.12 sec) Md.inp -32034.92039 OK ( 0.15 sec) Mg.inp -199.838236 OK ( 0.04 sec) Mn.inp -1148.426746 OK ( 0.16 sec) Mo.inp -7.280764062 OK ( 0.07 sec) Na.inp -162.1643619 OK ( 0.40 sec) Nb.inp -3788.706945 OK ( 0.13 sec) Nd.inp -9285.360557 OK ( 0.32 sec) Ne.inp -128.7412924 OK ( 0.33 sec) Ni.inp -1507.584369 OK ( 0.28 sec) N.inp -54.32439274 OK ( 0.09 sec) No.inp -32781.06299 OK ( 0.10 sec) Np.inp -26324.22702 OK ( 0.09 sec) O.inp -74.91645222 OK ( 0.08 sec) Os.inp -16293.59374 OK ( 0.18 sec) Pa.inp -25009.63765 OK ( 0.18 sec) Pb.inp -19523.62004 OK ( 0.30 sec) Pd.inp -4937.941494 OK ( 0.32 sec) P.inp -341.0254221 OK ( 0.44 sec) Pm.inp -9651.249736 OK ( 0.22 sec) Po.inp -20670.5023 OK ( 0.19 sec) Pr.inp -8895.9693 OK ( 0.10 sec) Pt.inp -16995.85582 OK ( 0.09 sec) Pu.inp -27028.45989 OK ( 0.33 sec) Ra.inp -14723.1044 OK ( 0.07 sec) Rb.inp -2936.319637 OK ( 0.26 sec) Re.inp -15779.78313 OK ( 0.15 sec) Rh.inp -4682.99153 OK ( 0.07 sec) Rn.inp -21819.77638 OK ( 0.31 sec) Ru.inp -4438.88236 OK ( 0.20 sec) Sb.inp -6310.230408 OK ( 0.20 sec) Sc.inp -758.6652874 OK ( 0.19 sec) Se.inp -2401.12096 OK ( 0.29 sec) Si.inp -289.360567 OK ( 0.21 sec) S.inp -398.0932977 OK ( 0.19 sec) Sm.inp -10038.12256 OK ( 0.32 sec) Sn.inp -6019.814832 OK ( 0.21 sec) Sr.inp -3129.388219 OK ( 0.16 sec) Ta.inp -14795.4749 OK ( 0.26 sec) Tb.inp -11229.64912 OK ( 0.16 sec) Tc.inp -4206.714144 OK ( 0.12 sec) Te.inp -6614.277191 OK ( 0.27 sec) Th.inp -24362.66531 OK ( 0.34 sec) Ti.inp -849.0698698 OK ( 0.28 sec) Tl.inp -18964.98039 OK ( 0.17 sec) Tm.inp -12943.67323 OK ( 0.36 sec) U.inp -25598.13038 OK ( 0.44 sec) V.inp -941.6606751 OK ( 0.07 sec) W.inp -15283.01803 OK ( 0.23 sec) Xe.inp -5307.534782 OK ( 0.13 sec) Yb.inp -13395.79405 OK ( 0.12 sec) Y.inp -3333.557346 OK ( 0.10 sec) Zn.inp -1699.535304 OK ( 0.07 sec) Zr.inp -3536.662608 OK ( 0.16 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/ATOM/regtest-1 (201 of 318) done in 19.39 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.835982059 OK ( 4.32 sec) CH_BeckeRoussel_R_1.0.inp -5.195660478 OK ( 5.67 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229711 OK ( 3.28 sec) H2O_BeckeRoussel_R_1.0.inp -13.7937285 OK ( 2.87 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.3805829 OK ( 0.74 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.414216057 OK ( 6.82 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240855 OK ( 1.28 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.532503078 OK ( 10.48 sec) CH_GV09_1.0.inp -4.433077607 OK ( 12.58 sec) H2O_GV09_1.0.inp -13.36025091 OK ( 17.09 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hole-funct (202 of 318) done in 65.13 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166 OK ( 2.88 sec) C4H10-qmmm-gauss-1.inp -27.99615936 OK ( 0.93 sec) C4H10-qmmm-gauss-2.inp -14.56442038 OK ( 3.01 sec) C4H10-qmmm-gauss-3.inp -16.28646466 OK ( 4.51 sec) C4H10-qmmm-gauss-4.inp -14.206401 OK ( 3.59 sec) C4H10-qmmm-gauss-5.inp -14.206401 OK ( 4.24 sec) C4H10-qmmm-gauss-6.inp -14.206401 OK ( 4.47 sec) C4H10-qmmm-gauss-7.inp -14.93841857 OK ( 3.50 sec) C4H10-qmmm-gauss-9.inp -14.55938091 OK ( 2.28 sec) C4H10-qmmm-gauss-10.inp -58.78194355 OK ( 2.62 sec) C4H10-qmmm-gauss-11.inp -69.41864519 OK ( 5.57 sec) C11H24-qmmm-gauss-0.inp -27.43055948 OK ( 2.69 sec) sio2-qmmm-gauss-1.inp -487.2560265 OK ( 2.56 sec) sio2-qmmm-gauss-2.inp -487.3189845 OK ( 1.66 sec) sio2-qmmm-gauss-3.inp -488.027141 OK ( 0.91 sec) constr.inp -28.23141514 OK ( 6.12 sec) C4H10-qmmm-gauss-12.inp -14.206401 OK ( 2.02 sec) constr_hb_mm.inp -30.72831524 OK ( 2.08 sec) constr_hb_qm.inp -30.55019252 OK ( 2.79 sec) water_3_dist.inp -17.13144098 OK ( 2.84 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/QS/regtest-3 (203 of 318) done in 61.27 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-bs cu2cl6_m1_std.inp -183.7748283 OK ( 21.88 sec) cu2cl6_m3_std.inp -169.4314833 OK ( 15.16 sec) cu2cl6_m1_clp6cud9.inp -183.9892066 OK ( 13.27 sec) cu2cl6_m3_clp6cud9.inp -183.7605197 OK ( 13.67 sec) o2.inp -31.67129697 OK ( 16.83 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-bs (204 of 318) done in 80.80 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.00505392 OK ( 11.86 sec) RI_laplace_MP2_CH3.inp -7.261764759 OK ( 10.00 sec) RI_laplace_MP2_CH3_svd.inp -7.261764759 OK ( 7.47 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ri-laplace-mp2 (205 of 318) done in 29.33 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/NNP/regtest-1 H2O-64_NNP_MD.inp 3751.242183 OK ( 2.63 sec) H2O_C-NNP_MD.inp 58.64880952 OK ( 0.29 sec) H2O-64_C-NNP_MD.inp 3751.242358 OK ( 2.83 sec) H2O-64_C-NNP_MD-NpT.inp 3751.26784 OK ( 3.25 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 3751.248416 OK ( 11.54 sec) H2O-64_C-NNP_biased_MD.inp 3751.242322 OK ( 2.70 sec) H2O-64_C-NNP_biased_MD_restart.inp 3751.241244 OK ( 3.00 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/NNP/regtest-1 (206 of 318) done in 26.25 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 1.86 sec) TNF2_OPLS.inp -0.0322667243 OK ( 2.63 sec) H+.inp 0.016349648 OK ( 0.38 sec) ef.inp 0.0002374429735 OK ( 0.04 sec) h2o-32-g3x3-mult.inp -0.6108811618 OK ( 0.50 sec) 1atom_multipole.inp 3.42644949e-07 OK ( 0.09 sec) multipole_charge.inp -15.28764244 OK ( 0.06 sec) multipole_charge_check.inp -15.28764165 OK ( 0.06 sec) multipole_charge2.inp 6.59667401 OK ( 0.05 sec) multipole_charge3.inp 2.73306025 OK ( 0.04 sec) multipole_charge_dipole.inp -0.07507070758 OK ( 0.05 sec) multipole_charge_quadrupole.inp -0.0750696115 OK ( 0.05 sec) multipole_dipole.inp -0.01081858895 OK ( 0.05 sec) multipole_dipole_quadrupole.inp -0.002019442612 OK ( 0.06 sec) multipole_quadrupole.inp -0.001005395772 OK ( 0.06 sec) multipole_zero.inp 0.1138900356 OK ( 0.07 sec) deca_ala_include.inp -1.036150905 OK ( 1.73 sec) multipole_ch_dip.dbg_f.inp -1.244734915 OK ( 1.10 sec) multipole_ch_dip.dbg_f_real.inp -1.244734654 OK ( 1.16 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929488 OK ( 1.73 sec) multipole_ch_dip_qu.dbg_f.inp -0.4259598384 OK ( 0.79 sec) multipole_ch_qu.dbg_f.inp -1.023163613 OK ( 0.60 sec) multipole_ch_qu.dbg_f_real.inp -1.023163703 OK ( 2.95 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514 OK ( 2.31 sec) multipole_charge.dbg_f.inp -0.4486011401 OK ( 0.19 sec) multipole_charge.dbg_f_real.inp -0.445548301 OK ( 1.14 sec) multipole_charge.dbg_f_rec.inp -0.4486216233 OK ( 0.21 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-1-3 (207 of 318) done in 19.96 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521 OK ( 1.29 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682755 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452861 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123919 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951 OK ( 0.46 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867787 OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834968 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820136 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847145 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841636 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812154 OK ( 0.44 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103 OK ( 0.57 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855955 OK ( 0.64 sec) H2O-qmmm-gauss-14-geep-17.inp -12.9186126 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839463 OK ( 4.41 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/QS/regtest-2-swave (208 of 318) done in 12.04 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-stress LiH-stress-lda-rks.inp 0.01432163169 OK ( 3.14 sec) LiH-stress-lda-uks.inp -0.05413312336 OK ( 5.10 sec) LiH-stress-pbe-rks.inp 0.3105924288 OK ( 2.77 sec) LiH-stress-pbe-uks.inp 0.1150907443 OK ( 4.74 sec) SiC-stress-pbe-nlcc.inp -18.46323671 OK ( 3.72 sec) SiC-stress-tpss.inp 1.331450561 OK ( 20.17 sec) SiC-stress-br89.inp -5.122234096 OK ( 14.89 sec) LiH-stress-pbe-uks-vdW.inp -0.26652349 OK ( 5.20 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-stress (209 of 318) done in 59.73 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-nmr-5 h2o-gapw-1.inp 458.213 OK ( 10.03 sec) h2o-gapw-3.inp 68.8564 OK ( 14.07 sec) h2o-gapw-4.inp 427.748 OK ( 16.19 sec) o2-gapw-uks-1.inp 754.643 OK ( 41.09 sec) o2-gapw-uks-3.inp 1068.33 OK ( 24.50 sec) o2-gapw-uks-4.inp 766.985 OK ( 46.99 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-nmr-5 (210 of 318) done in 152.87 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.600232 OK ( 6.35 sec) H2O_tddfpt-t-1.inp 0.289055 OK ( 2.81 sec) NO_tddfpt-s-1.inp 0.335486 OK ( 13.38 sec) NO_tddfpt-t-1.inp 0.342419 OK ( 8.64 sec) H2O_tddfpt-s-2.inp 0.54339 OK ( 3.79 sec) H2O_tddfpt-t-2.inp 0.548605 OK ( 3.98 sec) NO_tddfpt-t-2.inp 0.358683 OK ( 10.41 sec) H2O_tddfpt-s-3.inp 0.54339 OK ( 3.29 sec) H2O_tddfpt-t-3.inp 0.57903 OK ( 3.43 sec) NO_tddfpt-s-3.inp 0.350929 OK ( 3.65 sec) NO_tddfpt-t-3.inp 0.358683 OK ( 6.12 sec) H2O_tddfpt_NTO.inp 0.542432 OK ( 6.04 sec) H2O_GAPW_1.inp 0.544616 OK ( 7.99 sec) H2O_GAPW_2.inp 0.58729 OK ( 6.98 sec) H2O_GAPW_3.inp 0.594159 OK ( 26.25 sec) H2O_GAPW_4.inp 0.621313 OK ( 11.06 sec) H2O_GAPW_XC_1.inp 0.621379 OK ( 11.60 sec) H2O_GAPW_XC_2.inp 0.814348 OK ( 8.52 sec) H2O_GAPW_XC_3.inp 0.838179 OK ( 11.81 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-tddfpt (211 of 318) done in 156.09 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-3 HeH-noconstraint.inp -3.010674466 OK ( 11.85 sec) HeH-cdft-state-1.inp 0.04840644457 OK ( 13.07 sec) HeH-cdft-state-2.inp 1.819391902 OK ( 11.62 sec) HeH-mixed-cdft-1.inp 509.0542757 OK ( 0.63 sec) HeH-mixed-cdft-2.inp 509.0542757 OK ( 0.96 sec) HeH-mixed-cdft-3.inp 544.9501802 OK ( 0.72 sec) HeH-mixed-cdft-11.inp 616.6416036 OK ( 0.76 sec) HeH-mixed-cdft-4.inp -2.43258809 OK ( 0.60 sec) HeH-mixed-cdft-5.inp -2.43258809 OK ( 0.78 sec) HeH-mixed-cdft-6.inp -2.438344397 OK ( 2.78 sec) HeH-mixed-cdft-7.inp -2.438344397 OK ( 2.40 sec) HeH-mixed-cdft-12.inp -2.845482873 OK ( 0.71 sec) HeH-mixed-cdft-8.inp 509.0542757 OK ( 1.53 sec) HeH-mixed-cdft-9.inp -2.43258809 OK ( 1.83 sec) HeH-mixed-cdft-10.inp -2.438344397 OK ( 8.66 sec) HeH-mixed-cdft-13.inp -2.845482873 OK ( 0.87 sec) HeH-mixed-cdft-14.inp -2.43258809 OK ( 1.54 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-3 (212 of 318) done in 61.32 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216 OK ( 8.74 sec) si8_broy_kry.inp -31.0653445 OK ( 12.92 sec) si8_broy_kry_r.inp -31.06537127 OK ( 48.52 sec) H2O-meta-mindisp.inp -17.14429286 OK ( 8.60 sec) H2O-meta-mindisp2.inp -17.15000414 OK ( 7.11 sec) si8_broy_lsd.inp -31.14863008 OK ( 5.09 sec) md-01.inp -1.163861679 OK ( 4.74 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-7 (213 of 318) done in 95.73 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-1-2 water_3.inp 0.002476946664 OK ( 0.90 sec) water_3_g3x3.inp -0.0001460912836 OK ( 0.77 sec) water_3_dist.inp -0.000146090953 OK ( 0.85 sec) water32_hbonds_2.inp -1.107906624 OK ( 0.48 sec) water_hbonds_dist.inp 7.579961446e-05 OK ( 0.77 sec) ethene.inp 0.003001931812 OK ( 0.51 sec) butane.inp 0.04659131174 OK ( 2.23 sec) deca_ala.inp -1.036150905 OK ( 2.06 sec) deca_ala2.inp -1.036144564 OK ( 0.36 sec) deca_ala2_xyz.inp -1.011389102 OK ( 1.07 sec) deca_ala2_xyz_pdb.inp -1.026383719 OK ( 0.31 sec) deca_ala3.inp -1.036150905 OK ( 0.25 sec) deca_ala_reftraj.inp -1.036150905 OK ( 0.24 sec) deca_ala4.inp -1.041881139 OK ( 0.25 sec) deca_ala_reftraj2.inp -1.041881139 OK ( 0.22 sec) deca_ala_reftraj3.inp -1.041515539 OK ( 0.14 sec) deca_ala5.inp -0.9626461164 OK ( 0.26 sec) h2po4.inp -7.93833783 OK ( 0.74 sec) multi_psf.inp -3.795124601 OK ( 1.71 sec) multi_frag.inp -4.17322869 OK ( 3.29 sec) multi_frag_check.inp -4.17322869 OK ( 1.77 sec) deca_ala_intern.inp 0.1527991429 OK ( 0.14 sec) water_intern.inp 0.003267090217 OK ( 0.06 sec) argon_msst.inp 400.6214697 OK ( 0.09 sec) argon_msst_damped.inp 393.9878894 OK ( 0.10 sec) h2.inp 0.0031286159 OK ( 0.04 sec) h2_parse.inp 0.0031286159 OK ( 0.04 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-1-2 (214 of 318) done in 19.65 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-4 acn.inp -0.1881815957 OK ( 1.06 sec) nh3-meta-1.inp 0.1103559725 OK ( 1.72 sec) nh3-meta-ref.inp - OK ( 0.26 sec) nh3-meta-ref2.inp - OK ( 0.12 sec) nh3-meta-2.inp 0.1036620339 OK ( 1.16 sec) ethene_colv0.inp 0.006463893109 OK ( 1.05 sec) ethene_colv1.inp 0.006465626681 OK ( 1.01 sec) ethene_colv1_npt.inp 0.001718956888 OK ( 1.32 sec) ethene_colv2.inp 0.01767438685 OK ( 1.18 sec) ethene_colv2_npt.inp 0.003927839725 OK ( 1.42 sec) H2O-32_SPME_fp.inp -0.5735009081 OK ( 1.44 sec) H2O-restraint.inp 0.00160734238 OK ( 0.14 sec) ethene-restraint.inp 0.0008139311331 OK ( 0.28 sec) ethene-restraint2.inp 0.0008139311331 OK ( 0.28 sec) ethene-no-restraint.inp 0.0008004261709 OK ( 0.26 sec) ethene-ck-restraint.inp 0.0008004261709 OK ( 0.30 sec) H2O-restraint_3x3.inp 0.0007691554211 OK ( 0.12 sec) nh3-restraint4x6.inp 0.005036643722 OK ( 0.18 sec) nh3-restraint-fixd.inp 0.002764791319 OK ( 0.17 sec) loop.inp -1.109752142 OK ( 0.31 sec) pentadiene.inp 0.03471293069 OK ( 0.24 sec) cyhex.inp 0.03344674451 OK ( 0.30 sec) cycbut.inp 0.1466999556 OK ( 0.25 sec) H2O-1.inp -0.0001707547128 OK ( 0.52 sec) H2O-2-mul0.inp -0.0001707547128 OK ( 0.61 sec) H2O-2-ovwr.inp -0.0001707547128 OK ( 0.42 sec) H2O-2-multi.inp -0.0001707547128 OK ( 0.50 sec) H2O-2-multi-pw.inp -0.0001707547128 OK ( 0.43 sec) h2o2_amber.inp 0.03791021745 OK ( 0.08 sec) gly_amber.inp -0.007347946905 OK ( 0.17 sec) mol_amber.inp -0.00785339124 OK ( 0.11 sec) acn_respa.inp -0.1612282397 OK ( 1.06 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.17 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 1.05 sec) nh3_wat-restraint-fixd-4.inp -0.006103082 OK ( 0.31 sec) nh3_bfgs.inp -6.37288e-05 OK ( 0.20 sec) nh3_bfgs_r.inp -6.37306e-05 OK ( 0.19 sec) ethene_colv1_growth.inp 0.01249728763 OK ( 0.89 sec) ethene_colv1_growth_lim.inp 0.008771620653 OK ( 0.77 sec) H2O-restraint_2.inp 0.0002002514784 OK ( 0.24 sec) H2O-restraint_2r.inp 0.0002322717785 OK ( 0.19 sec) nh3-meta-walks_1.inp 0.000709668226 OK ( 0.69 sec) nh3-meta-walks_2.inp 0.01164271669 OK ( 0.72 sec) nh3-meta-walks_1r.inp 0.009558684015 OK ( 0.88 sec) nh3-meta-walks_2r.inp 0.01466335265 OK ( 0.78 sec) H2O-meta-combine.inp 0.001043126139 OK ( 0.16 sec) lewis.inp -25.42349944 OK ( 0.55 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-4 (215 of 318) done in 26.28 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.010674466 OK ( 6.47 sec) HeH-cdft-newton-fd1.inp -2.432124886 OK ( 34.48 sec) HeH-cdft-md-newton-1-1.inp -2.438122049 OK ( 6.94 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661 OK ( 8.56 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661 OK ( 9.59 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966 OK ( 5.10 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-4-3 (216 of 318) done in 71.14 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ri-laplace-mp2-cubic H2O.inp -17.04993745 OK ( 4.64 sec) CH3.inp -7.292329551 OK ( 3.85 sec) CH3_svd.inp -7.292329551 OK ( 4.07 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ri-laplace-mp2-cubic (217 of 318) done in 12.56 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.1167307 OK ( 2.44 sec) Cu-H2-qmmm-image-1-gpw.inp -1.1167307 OK ( 2.35 sec) Cu-H2-qmmm-image-2.inp -1.15440438 OK ( 2.32 sec) Cu-H2-qmmm-image-3.inp -1.1167307 OK ( 3.33 sec) Cu-H2-qmmm-image-4.inp -1.115201451 OK ( 1.21 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/QS/regtest-image (218 of 318) done in 11.65 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131514 OK ( 1.90 sec) c8_broy.inp -43.77621009 OK ( 1.87 sec) c8_broy_gop.inp -44.22132785 OK ( 4.54 sec) c8_broy_gapw.inp -41.31719461 OK ( 2.59 sec) c8_broy_gapw_gop.inp -41.82739237 OK ( 4.40 sec) Ne_nlcc_md.inp -70.15254024 OK ( 4.58 sec) c8_broy_elpa.inp -43.77621009 OK ( 2.01 sec) Ne_GAPW_nlcc_md.inp -70.17028026 OK ( 3.11 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-6-4 (219 of 318) done in 25.01 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-2 H2O-32_ewald.inp -0.6115439358 OK ( 0.24 sec) H2O-32_PME.inp -0.6115441813 OK ( 0.79 sec) H2O-32_SPME.inp -0.6115450213 OK ( 0.51 sec) H2O-32_SPME_avg2.inp -0.6052731985 OK ( 0.21 sec) H2O-32_SPME_res_1.inp -0.600749554 OK ( 0.15 sec) H2O-32_SPME_res_2.inp -0.5899348033 OK ( 0.19 sec) H2O-32_SPME_res_3.inp -0.5958816533 OK ( 0.15 sec) H2O-32_SPME_res_4.inp -0.6089530269 OK ( 0.23 sec) H2O-32_NPT.inp -0.6145239942 OK ( 0.46 sec) H2O-32_NPT_res_1.inp -0.5973149057 OK ( 0.19 sec) H2O-32_NPT_res_2.inp -0.5883765526 OK ( 0.42 sec) H2O-32_NPT_res_3.inp -0.6017091629 OK ( 0.20 sec) H2O-32_NPT_res_4.inp -0.6173833818 OK ( 0.22 sec) H2O-32_NPT_res_5.inp -0.6145239942 OK ( 0.38 sec) water_IPBV.inp -7.744266187 OK ( 0.83 sec) water_IPBV_flex.inp -6.428099995 OK ( 0.67 sec) sod.inp 11.94215043 OK ( 0.28 sec) sod2.inp 11.94215043 OK ( 0.33 sec) H2O-32_SPME_fixed.inp -0.6246238854 OK ( 1.34 sec) H2O-32_SPME_fixed_mol.inp -0.6293465297 OK ( 1.24 sec) nacl_wat.inp -9.110296224 OK ( 1.47 sec) H2O-ST_debug.inp 1.978527e-06 OK ( 1.90 sec) H2O-32_SPME_fixed_clv.inp -8.022027443e-05 OK ( 1.39 sec) H2O-32_SPME_fixed_cross_clv.inp -0.004523242226 OK ( 1.56 sec) H2O_cs_intra_debug.inp - OK ( 2.48 sec) H2O_cs_intra_debug.inp 1.57e-06 OK ( 2.54 sec) H2O_cs_intra_geo_opt.inp -0.9176996145 OK ( 0.51 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-2 (220 of 318) done in 20.85 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.25351956 OK ( 10.25 sec) H2O_ADMM_MP2.inp -17.09815192 OK ( 23.27 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-4 (221 of 318) done in 33.51 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-2 Ne2.inp -257.6386916 OK ( 18.11 sec) H2O-02.inp -17.15709736 OK ( 8.96 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-2 (222 of 318) done in 27.07 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 180.498851 OK ( 5.19 sec) H2O-VIB-MS-INT-2.inp 180.498851 OK ( 2.92 sec) vib-mixed.inp 2160.693948 OK ( 6.62 sec) dip-mixed.inp -17.24850633 OK ( 1.25 sec) vib-int-mixed.inp 2284.489403 OK ( 22.26 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ot-1-vib (223 of 318) done in 38.24 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.8827105 OK ( 3.60 sec) C11H24-qmmmgapw-gauss-0.inp -28.04219735 OK ( 3.05 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155 OK ( 13.36 sec) H2O-qmmm-hfx.inp -17.60433794 OK ( 5.91 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/QS/regtest-gapw (224 of 318) done in 25.92 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-3 H2O-03.inp -17.1563422 OK ( 8.56 sec) CH3_GPW.inp -7.299545357 OK ( 11.15 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-3 (225 of 318) done in 19.71 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035427 OK ( 3.14 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352465 OK ( 4.39 sec) CH3-hybrid-handh-lsd.inp -39.50416074 OK ( 2.07 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374964 OK ( 2.06 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291 OK ( 1.97 sec) NE-hybrid-HSE03-lda.inp -128.913848 OK ( 2.29 sec) NE-hybrid-HSE06-lda.inp -128.8011215 OK ( 2.16 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hybrid-2 (226 of 318) done in 18.10 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.29495052 OK ( 5.84 sec) CH3_B2PLYP_allelec.inp -39.83479282 OK ( 11.70 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-3 (227 of 318) done in 17.53 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.010674466 OK ( 2.83 sec) HeH-cdft-newton-fd1backward.inp -2.800992123 OK ( 1.82 sec) HeH-cdft-newton-fd2.inp -2.713202784 OK ( 1.92 sec) HeH-cdft-newton-fd1central.inp -2.76357575 OK ( 2.22 sec) HeH-cdft-newton-ls-fd2backward.inp -2.448527347 OK ( 7.13 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.800988565 OK ( 2.14 sec) HeH-cdft-newton-contls-fd2backward.inp -2.432118119 OK ( 8.77 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-4-2 (228 of 318) done in 26.83 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/DFTB/regtest-nonscc ch2o-1.inp -5.820727315 OK ( 0.88 sec) ch2o-2.inp -5.821590614 OK ( 0.77 sec) ch2o-3.inp -5.813734135 OK ( 0.23 sec) ch2o-r.inp -5.813734135 OK ( 0.24 sec) h2-1.inp -0.7087556536 OK ( 0.28 sec) h2-2.inp -0.7087556536 OK ( 0.11 sec) h2-3.inp -0.7087556536 OK ( 0.11 sec) h2-4.inp -0.7104295297 OK ( 0.27 sec) h2o-32_1.inp -131.0863694 OK ( 1.89 sec) h2o-32_2.inp -131.0799969 OK ( 0.72 sec) h2o-32_3.inp -131.0752091 OK ( 0.57 sec) h2o-32_4.inp -131.0752091 OK ( 3.18 sec) MoS.inp -2.996161829 OK ( 0.77 sec) n2.inp -4.865607296 OK ( 5.04 sec) s2.inp -4.837318087 OK ( 0.63 sec) ch2o_atprop.inp -5.812814203 OK ( 0.12 sec) MoS_atprop.inp -2.996161829 OK ( 0.24 sec) h2o-32_atprop.inp -131.0863694 OK ( 0.72 sec) co2_1.inp -8.555862466 OK ( 0.86 sec) co2_2.inp -8.555862466 OK ( 0.14 sec) co2_3.inp -8.555862466 OK ( 0.14 sec) si_kp1.inp -10.06358203 OK ( 1.34 sec) si_kp2.inp - OK ( 5.75 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/DFTB/regtest-nonscc (229 of 318) done in 25.00 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/ATOM/regtest-2 H.inp -0.4999999998 OK ( 0.25 sec) He_1.inp -1.399307797 OK ( 0.05 sec) He_2.inp -1.336212351 OK ( 0.06 sec) He_3.inp -1.416270865 OK ( 0.06 sec) He_5.inp -1.408879881 OK ( 0.07 sec) F_1.inp -24.17195477 OK ( 0.12 sec) F_2.inp -24.17195477 OK ( 0.10 sec) F_3.inp -24.17195477 OK ( 0.08 sec) F_4.inp -23.51779082 OK ( 0.06 sec) F_5.inp -23.43762368 OK ( 0.07 sec) U.inp -25598.25332 OK ( 3.24 sec) Ru.inp -15.95180662 OK ( 1.96 sec) Ru_basis.inp -15.95180662 OK ( 0.09 sec) Ru_conf.inp -15.98977747 OK ( 3.09 sec) atom_1.inp -0.4625068826 OK ( 0.07 sec) atom_2.inp -0.3568591391 OK ( 0.05 sec) atom_3.inp -0.4625068826 OK ( 0.05 sec) atom_4.inp -0.1465317301 OK ( 0.06 sec) atom_5.inp -0.4625068826 OK ( 0.05 sec) atom_c1.inp -0.460470116 OK ( 0.03 sec) atom_c2.inp -0.3486336494 OK ( 0.03 sec) atom_c3.inp -0.460470116 OK ( 0.04 sec) atom_c4.inp -0.03818239205 OK ( 0.05 sec) atom_c5.inp -0.460470116 OK ( 0.05 sec) slater_0.inp -2.847630187 OK ( 0.05 sec) slater_1.inp -526.292494 OK ( 0.05 sec) slater_2.inp -24.24303605 OK ( 0.22 sec) slater_3.inp -2.838751324 OK ( 0.04 sec) slater_4.inp 8.063992741 OK ( 0.05 sec) slater_5.inp 109583.1142 OK ( 0.05 sec) slater_6.inp 3762956.063 OK ( 0.14 sec) slater_7.inp -2.86165513 OK ( 0.84 sec) slater_8.inp -0.1875976021 OK ( 0.07 sec) slater_9.inp -525.7615444 OK ( 0.15 sec) slater_10.inp -2.84105821 OK ( 0.03 sec) Hg.inp -19601.62477 OK ( 1.91 sec) C.inp -37.7998718 OK ( 0.19 sec) C_ADMM.inp -37.7587218 OK ( 0.17 sec) C_tpss.inp -37.80143887 OK ( 0.24 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/ATOM/regtest-2 (230 of 318) done in 13.98 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-chi-1 H2O-chi-gpw-1.inp 212.696 OK ( 7.78 sec) H2O-chi-gpw-2.inp 212.696 OK ( 5.14 sec) O2-uks-chi-gpw-1.inp 102.372 OK ( 18.76 sec) O2-uks-chi-gpw-2.inp 102.372 OK ( 27.75 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-chi-1 (231 of 318) done in 59.44 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-dft-filtermat Si_bulk8.inp -31.29782164 OK ( 8.37 sec) Si_bulk8-2.inp -31.29782164 OK ( 5.78 sec) Si_bulk8-3.inp -31.29782164 OK ( 5.88 sec) Si_bulk8-4.inp -31.29782164 OK ( 5.99 sec) Si_bulk8-5.inp -31.29782164 OK ( 9.20 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-dft-filtermat (232 of 318) done in 35.22 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ri-laplace-mp2-cubic-2 H2O_md.inp -17.03504006 OK ( 16.67 sec) H2O_md_periodic.inp -17.07281952 OK ( 13.49 sec) H2O_dh_admm.inp -17.37416132 OK ( 17.20 sec) H2O_dh_meta.inp -17.09839087 OK ( 14.00 sec) H2O_dh_stress.inp 1.60598386 OK ( 22.79 sec) CH3_md.inp -7.305999438 OK ( 41.22 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ri-laplace-mp2-cubic-2 (233 of 318) done in 125.37 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-kp-3 cc1.inp -45.38964267 OK ( 18.96 sec) bn1.inp 27 OK ( 0.54 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-kp-3 (234 of 318) done in 19.50 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.15650916 OK ( 2.21 sec) ace_ala_nme_pm6_01.inp -67.52715999 OK ( 5.90 sec) ace_ala_nme_pm6_02.inp -67.52715999 OK ( 5.06 sec) ace_ala_nme_pm6_03.inp -67.52715999 OK ( 4.57 sec) ace_ala_nme_pm6_04.inp -67.52716002 OK ( 20.51 sec) ace_ala_nme_pm6_05.inp -67.52716002 OK ( 8.44 sec) ace_ala_nme_pm6_06.inp -67.52716002 OK ( 4.88 sec) ace_ala_nme_pm6_07.inp -67.52715982 OK ( 5.69 sec) ace_ala_nme_pm6_08.inp -67.5271594 OK ( 6.98 sec) ace_ala_nme_pm6_09.inp -67.5271594 OK ( 8.06 sec) ace_ala_nme_pm6_10.inp -67.52716471 OK ( 8.88 sec) ace_ala_nme_pm6_11.inp -67.52715984 OK ( 6.44 sec) ace_ala_nme_pm6_12.inp -67.52715984 OK ( 3.09 sec) H2O-32-dftb-trs4.inp -32.57418613 OK ( 1.60 sec) H2O-32-dftb-ls-5.inp -65.15650892 OK ( 1.25 sec) H2O-32-dftb-ls-6.inp -65.15650916 OK ( 1.35 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-dm-ls-scf-2 (235 of 318) done in 94.91 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/NEB/regtest-4 NEB-MIXED.inp -25.75721892 OK ( 2.31 sec) 2gly_IT-NEB-CV.inp -1.787452875 OK ( 13.85 sec) 2gly_IT-NEB-CV-res.inp -1.798249355 OK ( 3.01 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.8437929 OK ( 4.53 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.8445884 OK ( 3.65 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/NEB/regtest-4 (236 of 318) done in 27.34 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/SE/regtest-3-3 wfn_ex1.inp -636.1263538 OK ( 17.43 sec) wfn_ex2.inp -636.1263536 OK ( 17.45 sec) wfn_ex3.inp -636.1263536 OK ( 7.82 sec) wfn_ex4.inp -636.1263536 OK ( 4.45 sec) H2O-4.inp -636.0429871 OK ( 7.08 sec) LiH.inp 10.45280944 OK ( 1.57 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/SE/regtest-3-3 (237 of 318) done in 55.80 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.13233305 OK ( 9.33 sec) dftd2_t1.inp -0.002910714182 OK ( 0.43 sec) dftd2_t2.inp -8.58060151e-06 OK ( 0.32 sec) dftd2_t3.inp -0.0001316583087 OK ( 0.32 sec) dftd2_t4.inp -0.0278560736 OK ( 1.79 sec) dftd3_t1.inp -0.001476851988 OK ( 0.41 sec) dftd3_t2.inp -6.284604445e-05 OK ( 0.34 sec) dftd3_t3.inp -0.000215884852 OK ( 0.36 sec) dftd3src1.inp -0.02610167828 OK ( 2.49 sec) dftd3src2.inp -0.0119047261 OK ( 9.34 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-dft-vdw-corr-1 (238 of 318) done in 25.13 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 16.94 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gw-ic-model (239 of 318) done in 16.94 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-meta H2O-IP-meta.inp -17.158839 OK ( 20.56 sec) acid_water_meta.inp -79.84585656 OK ( 9.98 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-meta (240 of 318) done in 30.54 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.15534621 OK ( 9.37 sec) H2O_B2PLYP.inp -76.29487275 OK ( 5.00 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-1 (241 of 318) done in 14.37 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-epr-2 NO2-EPR-1.inp -0.00235324 OK ( 21.00 sec) NO2-EPR-2.inp -0.00132302 OK ( 5.61 sec) NO2-EPR-3.inp -0.001235 OK ( 11.23 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-epr-2 (242 of 318) done in 37.84 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/xTB/regtest wdim_scc.inp -5.770172371 OK ( 0.96 sec) wdim_nonscc.inp -5.770172371 OK ( 0.29 sec) wdimmc_scc.inp -5.766599393 OK ( 0.25 sec) wdimmc_nonscc.inp -5.766599393 OK ( 0.20 sec) epc_1.inp -5.770199034 OK ( 0.30 sec) epc_2.inp -5.770172371 OK ( 0.25 sec) epc_3.inp -5.770199034 OK ( 0.28 sec) epc_4.inp -5.770211194 OK ( 0.36 sec) fdeb_1.inp - OK ( 3.22 sec) fdeb_2.inp - OK ( 3.34 sec) fdeb_3.inp - OK ( 2.80 sec) fdeb_4.inp - OK ( 4.55 sec) fdeb_5.inp - OK ( 3.23 sec) fdeb_6.inp - OK ( 4.75 sec) fdeb_7.inp - OK ( 6.60 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/xTB/regtest (243 of 318) done in 31.39 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-9 nlcc-mix.inp -18.1053046 OK ( 10.50 sec) C2H4_GRRM.inp -13.92453881 OK ( 2.61 sec) h2o_GRRM.inp 1465.66469 OK ( 4.95 sec) C2H4_frozen_GRRM.inp -13.92453881 OK ( 0.39 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 4.38 sec) C2H4_SCINE.inp -13.13721155 OK ( 0.69 sec) h2o_SCINE.inp 1465.66469 OK ( 3.71 sec) h2o_NEWTONX.inp 1447.380532 OK ( 2.69 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-9 (244 of 318) done in 29.92 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-nlmo pipek_C6H6.inp 177.2020587 OK ( 14.00 sec) Si-nlmos.inp 118.5296582 OK ( 13.78 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-nlmo (245 of 318) done in 27.78 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-8 G87.inp -1.45433971 OK ( 4.03 sec) G87_2.inp -1.45433971 OK ( 2.47 sec) G96.inp -1.369749662 OK ( 2.01 sec) G96_ei_scale.inp -1.457680673 OK ( 2.34 sec) water.inp -2.176717912e-05 OK ( 1.23 sec) water_vel.inp 0.0003269551419 OK ( 1.44 sec) water_2.inp 0.002109871169 OK ( 1.10 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-8 (246 of 318) done in 14.62 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.010674466 OK ( 2.53 sec) HeH-cdft-secant.inp -2.433801614 OK ( 2.96 sec) HeH-cdft-broyden-bt1.inp -2.432474043 OK ( 4.22 sec) HeH-cdft-broyden-bt2.inp -2.432264967 OK ( 3.79 sec) HeH-cdft-broyden-bt1explicit.inp -2.432707889 OK ( 3.02 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-4-1 (247 of 318) done in 16.52 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741 OK ( 1.96 sec) crys_per_qmmm_anal.inp -0.03306937254 OK ( 1.69 sec) crys_per_qmmm_spln.inp -0.03306936689 OK ( 1.79 sec) crys_per_qmmm_none.inp -0.08375440741 OK ( 1.08 sec) acn-qmmm-re.inp -14.78512402 OK ( 2.61 sec) acn-conn-1.inp -291.8827795 OK ( 12.65 sec) wat_nacl.inp -16.69150388 OK ( 2.15 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/QS/regtest-4 (248 of 318) done in 23.93 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-10 ar3_angvel_zero_000.inp -0.0001893003303 OK ( 0.16 sec) ar3_angvel_zero_001.inp -0.0002818944212 OK ( 0.15 sec) ar3_angvel_zero_002.inp -0.0001879699115 OK ( 0.12 sec) water_2_angvel_zero_000.inp 0.004192763101 OK ( 0.14 sec) water_2_angvel_zero_001.inp 0.004345262845 OK ( 0.18 sec) water_2_angvel_zero_002.inp 0.0006549983072 OK ( 0.16 sec) nh3-meta-0.inp 0.1103559725 OK ( 1.10 sec) nh3-meta-1.inp 0.02395480691 OK ( 0.80 sec) nh3-meta-2.inp 0.006461194533 OK ( 0.84 sec) nh3-meta-3.inp 0.002564878078 OK ( 0.67 sec) nh3-meta-4.inp 0.01529445258 OK ( 1.22 sec) c60_pl_pl_angl1_restr.inp -14.80684558 OK ( 0.88 sec) c60_pl_pl_angl2_restr.inp -14.76763731 OK ( 0.88 sec) c60_meta_lagr.inp -14.69829146 OK ( 0.15 sec) 2gly_mtd_rp_dp_rmsd.inp -0.2869189165 OK ( 0.66 sec) 2gly_mtd_rprmsd.inp -0.28397515 OK ( 0.66 sec) 2gly_mtd_dprmsd.inp -0.287254065 OK ( 0.68 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-10 (249 of 318) done in 9.45 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-1 H2O-01.inp -76.26303524 OK ( 5.75 sec) Li.inp -7.442887464 OK ( 7.89 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mp2-1 (250 of 318) done in 13.65 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.2265405 OK ( 10.74 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sccs-2 (251 of 318) done in 10.74 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.14 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.09 sec) c_32_bcc.inp - OK ( 0.07 sec) c_32_bcristobalite.inp - OK ( 0.17 sec) c_32_Ca33Ge.inp - OK ( 0.15 sec) c_32_Ca7Ge.inp - OK ( 0.28 sec) c_32_causterite.inp - OK ( 0.10 sec) c_32_cferrite.inp - OK ( 0.43 sec) c_32_Cr23C6.inp - OK ( 0.38 sec) c_32_Cr3Si.inp - OK ( 0.08 sec) c_32_CsCl.inp - OK ( 0.13 sec) c_32_Cu2Mg.inp - OK ( 0.18 sec) c_32_Cu3Au.inp - OK ( 0.08 sec) c_32_diamond.inp - OK ( 0.18 sec) c_32_F3W3C.inp - OK ( 0.32 sec) c_32_fcc.inp - OK ( 0.16 sec) c_32_ferrite.inp - OK ( 0.11 sec) c_32_fluorite.inp - OK ( 0.24 sec) c_32_Ga4Ni3.inp - OK ( 0.16 sec) c_32_hausterite.inp - OK ( 0.17 sec) c_32_Heusler.inp - OK ( 0.32 sec) c_32_hferrite16.inp - OK ( 0.16 sec) c_32_hferrite54.inp - OK ( 0.15 sec) c_32_La2O3.inp - OK ( 0.13 sec) c_32_NaCl.inp - OK ( 0.26 sec) c_32_NbO.inp - OK ( 0.07 sec) c_32_NiTi2.inp - OK ( 0.22 sec) c_32_Pt3O4.inp - OK ( 0.12 sec) c_32_Sb2Tl7.inp - OK ( 0.11 sec) c_32_Si34.inp - OK ( 0.17 sec) c_32_Si46.inp - OK ( 0.10 sec) c_32_spinel.inp - OK ( 0.17 sec) c_32_UB12.inp - OK ( 0.16 sec) c_3_Te.inp - OK ( 0.05 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.05 sec) c_5_AlCl3.inp - OK ( 0.06 sec) c_5_AsCu3S4.inp - OK ( 0.06 sec) c_5_aSe.inp - OK ( 0.09 sec) c_5_AsGa.inp - OK ( 0.07 sec) c_5_AsK3S4.inp - OK ( 0.07 sec) c_5_Au5Mn2.inp - OK ( 0.07 sec) c_5_AuTe2.inp - OK ( 0.07 sec) c_5_B2Pd5.inp - OK ( 0.08 sec) c_5_bSe.inp - OK ( 0.07 sec) c_5_CdTe.inp - OK ( 0.04 sec) c_5_CeNiC2.inp - OK ( 0.06 sec) c_5_CuO.inp - OK ( 0.08 sec) c_5_FeCaSi2O6.inp - OK ( 0.10 sec) c_5_GeS2.inp - OK ( 0.09 sec) c_5_HgBr2.inp - OK ( 0.07 sec) c_5_KClO3.inp - OK ( 0.14 sec) c_5_NiTi.inp - OK ( 0.08 sec) c_5_O2.inp - OK ( 0.11 sec) c_5_P84.inp - OK ( 0.17 sec) c_5_PdSn2.inp - OK ( 0.06 sec) c_5_Pu.inp - OK ( 0.07 sec) c_5_ZrO2.inp - OK ( 0.07 sec) c_7_AgZn.inp - OK ( 0.05 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.05 sec) c_7_FeTiO3.inp - OK ( 0.06 sec) c_7_PdAl.inp - OK ( 0.09 sec) c_8_AlF3.inp - OK ( 0.05 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sym-4 (252 of 318) done in 8.11 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.213709 OK ( 4.80 sec) si8_lsd_broy_wc_list.inp 992.1693046 OK ( 4.48 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824 OK ( 3.61 sec) si8_lsd_broy_fm0.2.inp -0.050162 OK ( 3.60 sec) c8_kerker.inp -44.11857063 OK ( 1.21 sec) c8_pmix.inp -43.56688834 OK ( 1.14 sec) c8_pmix_gapw.inp -41.11266625 OK ( 1.29 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-6-3 (253 of 318) done in 20.13 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -9.130690178 OK ( 2.27 sec) nh3_g4x6_excl_qm.inp -9.131278632 OK ( 1.80 sec) water_colv_excl_mm.inp -12.80717763 OK ( 1.65 sec) water_colv_excl_qm.inp -12.80780864 OK ( 1.75 sec) water_fixd_excl_mm.inp -12.80948569 OK ( 0.92 sec) water_fixd_excl_qm.inp -12.80876671 OK ( 1.27 sec) water_g3x3_excl_mm.inp -12.80570619 OK ( 1.24 sec) water_g3x3_excl_qm.inp -12.80908136 OK ( 1.60 sec) Si_tersoff_qmmm.inp -3418.068093 OK ( 29.37 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/SE/regtest_2 (254 of 318) done in 41.87 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/DFTB/regtest wdim_scc.inp -4.073550237 OK ( 1.09 sec) wdim_nonscc.inp -4.104984501 OK ( 0.15 sec) wdimmc_scc.inp -4.070607573 OK ( 0.14 sec) wdimmc_nonscc.inp -4.101697973 OK ( 0.16 sec) epc_1.inp -4.073572058 OK ( 0.19 sec) epc_2.inp -4.073550237 OK ( 0.16 sec) epc_3.inp -4.105009108 OK ( 0.20 sec) epc_4.inp -4.073580204 OK ( 0.25 sec) fdeb_1.inp - OK ( 3.02 sec) fdeb_2.inp - OK ( 3.51 sec) fdeb_3.inp - OK ( 3.08 sec) fdeb_4.inp - OK ( 5.92 sec) fdeb_5.inp - OK ( 5.51 sec) fdeb_6.inp - OK ( 7.82 sec) fdeb_7.inp - OK ( 10.22 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/DFTB/regtest (255 of 318) done in 41.42 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hirshfeld htest_1.inp -17.14603642 OK ( 1.74 sec) htest_2.inp -17.14603642 OK ( 0.80 sec) htest_3.inp -17.14603642 OK ( 0.90 sec) htest_4.inp -17.14603642 OK ( 0.92 sec) htest_5.inp -17.14603642 OK ( 0.96 sec) htest_6.inp -17.14603642 OK ( 0.89 sec) htest_7.inp -17.13771713 OK ( 0.82 sec) htest_8.inp -17.13771713 OK ( 0.71 sec) htest_9.inp -17.13771713 OK ( 0.82 sec) hlsd_1.inp -16.81101157 OK ( 1.76 sec) hlsd_2.inp -16.81101157 OK ( 1.46 sec) hlsd_3.inp -16.81101157 OK ( 1.43 sec) hlsd_4.inp -16.81101157 OK ( 1.48 sec) hlsd_5.inp -16.81101157 OK ( 1.51 sec) hlsd_6.inp -16.80070758 OK ( 1.81 sec) hlsd_7.inp -16.80070758 OK ( 1.57 sec) hlsd_8.inp -16.80070758 OK ( 1.23 sec) hlsd_9.inp -16.80070758 OK ( 0.97 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hirshfeld (256 of 318) done in 21.79 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497 OK ( 6.28 sec) langevin_regions-2.inp -34.29678092 OK ( 2.97 sec) langevin_regions-3.inp -34.28350497 OK ( 2.70 sec) langevin_regions-4.inp -34.2872733 OK ( 2.99 sec) langevin_regions-5.inp -34.36743843 OK ( 9.11 sec) langevin_regions-6.inp -34.36335813 OK ( 5.90 sec) langevin_regions-7.inp -34.3740412 OK ( 3.59 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-md-lgvregion (257 of 318) done in 33.53 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-almo-eda almo-eda-x.inp -85.96374307 OK ( 24.66 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-almo-eda (258 of 318) done in 24.66 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-1 water-noconstraint.inp -17.09249025 OK ( 5.48 sec) water-cdft-1.inp 7.980507208 OK ( 0.68 sec) water-cdft-2.inp 7.980507208 OK ( 0.49 sec) water-cdft-3.inp 7.980507208 OK ( 0.49 sec) water-cdft-4.inp 7.980507208 OK ( 0.43 sec) water-cdft-5.inp 7.980507208 OK ( 0.60 sec) water-cdft-6.inp 7.980507208 OK ( 0.47 sec) water-cdft-9.inp 9.993315307 OK ( 8.17 sec) water-cdft-7.inp 7.895327943 OK ( 0.55 sec) water-cdft-8.inp 7.980463707 OK ( 0.52 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-1 (259 of 318) done in 17.87 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gapw-2 Li-ROKS.inp -7.33891041 OK ( 2.09 sec) NO2-ROKS.inp -203.7783357 OK ( 5.33 sec) C-levelshift.inp -37.44694658 OK ( 1.30 sec) H2-pbe-restart-run.inp -0.6069832754 OK ( 3.11 sec) H2-pbe-restart-rerun.inp -0.6069832754 OK ( 1.00 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gapw-2 (260 of 318) done in 12.81 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-1-1 Si_1000.inp -170.1831623 OK ( 0.25 sec) pot_input.inp 0.0427871243 OK ( 0.26 sec) pot_bond.inp 0.01832010638 OK ( 0.12 sec) pot_bend.inp 0.006399018117 OK ( 0.11 sec) pot_ub.inp 0.002959259734 OK ( 0.11 sec) pot_tor.inp 0.01187788307 OK ( 0.13 sec) pot_onfo.inp -1.351015568e-05 OK ( 0.12 sec) pot_onfo_elec.inp -1.351015568e-05 OK ( 0.11 sec) gmax.inp -1.082992226 OK ( 0.15 sec) argon_wildcard.inp -0.2096349295 OK ( 0.12 sec) argon_muc.inp -0.4170663342 OK ( 0.96 sec) argon_muc-r.inp -0.4190923589 OK ( 1.04 sec) argon.inp -0.2112299639 OK ( 0.63 sec) argon_npt.inp -0.2059740245 OK ( 0.64 sec) water_1.inp 0.003747604587 OK ( 1.48 sec) water_1_res_1.inp 0.002806767262 OK ( 0.30 sec) water_1_res_2.inp 0.009063524399 OK ( 0.27 sec) water_1_res_3.inp 0.008010945505 OK ( 0.27 sec) water_2.inp 0.002683365303 OK ( 1.70 sec) water_2_rescaleF.inp 0.9387010189 OK ( 1.48 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-1-1 (261 of 318) done in 10.26 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.03173771 OK ( 1.34 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.03173771 OK ( 0.64 sec) H2O-dft-ls-PROOT3.inp -17.03173772 OK ( 0.68 sec) H2O-dft-ls-PROOT4.inp -17.0317377 OK ( 0.71 sec) H2O-dft-ls-PROOT5.inp -17.0317376 OK ( 0.69 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.03173771 OK ( 0.67 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.03173771 OK ( 0.62 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.03173771 OK ( 0.65 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.03173771 OK ( 0.69 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.03173771 OK ( 0.61 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.03173771 OK ( 0.61 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.03173771 OK ( 0.54 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.03173771 OK ( 0.71 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.03173771 OK ( 0.62 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.03173771 OK ( 0.59 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.03173771 OK ( 0.60 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-dm-ls-scf-4 (262 of 318) done in 10.95 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-all-electron H2O-xrd.inp -9.99999914 OK ( 2.49 sec) H2O-rhotot-cube.inp -9.999999037 OK ( 1.89 sec) NO2-rhotot-cube.inp -1.000000224 OK ( 6.30 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-all-electron (263 of 318) done in 10.68 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555831 OK ( 4.21 sec) h2o_ot_refine_2.inp -17.09533893 OK ( 0.78 sec) h2o_ot_refine_diis_1.inp -17.16034285 OK ( 0.82 sec) h2o_ot_refine_diis_2.inp -17.13286784 OK ( 0.74 sec) o2_ot_refine_1.inp -31.50322327 OK ( 6.19 sec) o2_ot_refine_2.inp -31.29867257 OK ( 1.20 sec) o2_ot_refine_diis_1.inp -31.68975975 OK ( 1.55 sec) o2_ot_refine_diis_2.inp -31.2627723 OK ( 1.30 sec) ethylene_l1_loc.inp 40.6360164 OK ( 5.50 sec) o2_ot_refine_roks.inp -31.23722654 OK ( 0.97 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ot-refine (264 of 318) done in 23.25 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.0678252853 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.05139945659 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.04178742499 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.05821330393 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.05251937349 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.03609354478 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.0264861286 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.04291200754 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.0498707224 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.03344489369 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.02384080977 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.04026668872 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.0497845867 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.03335875799 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.02375481959 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.04018069854 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.03976740626 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.03553466446 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.02803934178 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.03227213372 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.02446149445 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.02022875265 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.01273804539 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.01697083734 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.02181284336 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.01758010156 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.01009272656 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.01432551851 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.02172670766 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.01749396586 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.01000673638 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.01423952833 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.02523848585 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.02377961935 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.01945936001 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.02091827657 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574038 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707539 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063626 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980182 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922947 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056448 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744798 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661354 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.00573892075 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.01773146554 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.01773817325 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.01606379995 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.0160571423 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261438 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.0007625035672 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.0007558459152 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.0002230973627 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.0002163896534 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815261 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472913 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.00030923306 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.0003025253507 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094 OK ( 0.15 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-excl-R (265 of 318) done in 8.14 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.27903699 OK ( 6.19 sec) H2O_DSD-BLYP.inp -76.31130583 OK ( 5.54 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-double-hybrid-2 (266 of 318) done in 11.73 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-14 argon-nve.inp -0.1746237422 OK ( 0.67 sec) argon-nose.inp -0.1695623756 OK ( 0.61 sec) argon-csvr.inp -0.170032262 OK ( 0.58 sec) argon-gle.inp -0.1788822513 OK ( 0.58 sec) argon-gle_r.inp -0.1703203103 OK ( 0.64 sec) water_mm3.inp 0.003534941657 OK ( 0.03 sec) lamol.inp 0.8088165094 OK ( 1.70 sec) imp_test_11.inp 0.8045746472 OK ( 0.05 sec) imp_test_12.inp 0.8045746472 OK ( 0.16 sec) imp_test_21.inp 0.8045746472 OK ( 0.04 sec) imp_test_22.inp 0.8045746472 OK ( 0.04 sec) opbend_test.inp 3.691532536 OK ( 0.18 sec) 11_exvdw_12_exei.inp 1.75019865 OK ( 0.10 sec) 11_exvdw_11_exei.inp -3.230293213 OK ( 0.11 sec) 12_exvdw_12_exei.inp 1.313453413 OK ( 0.10 sec) 12_exvdw_12_exei_list_1.inp -3.66703845 OK ( 0.10 sec) 12_exvdw_12_exei_list_1_check.inp -3.66703845 OK ( 0.11 sec) 12_exvdw_12_exei_list_2.inp 1.75019865 OK ( 0.07 sec) 12_exvdw_12_exei_list_2_c.inp 1.75019865 OK ( 0.08 sec) 12_exvdw_12_exei_list_empty.inp -3.230293213 OK ( 0.08 sec) H2O-1-fues.inp 0.01536775078 OK ( 0.07 sec) ignore.inp -9.116365366e-07 OK ( 0.10 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-14 (267 of 318) done in 6.19 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.06387978907 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.04744725265 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.04108895606 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.05752149266 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.04857387726 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.03214134084 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.02578765968 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.04222019627 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.04592522616 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.02949268975 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.02314234085 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.03957487745 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.04583909047 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.02940655405 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.02305635067 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.03948888726 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.03582191002 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.03158246052 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.02734087286 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.03158032245 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.02051599821 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.01627654871 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.01203957647 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.01627902607 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.01786734712 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.01362789762 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.01363370724 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.01778121143 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.01354176192 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267461 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.01354771706 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.02129298962 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.01982741541 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.01876089109 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.0202264653 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.0008142758753 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.00178671681 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.0007282856936 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859902 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.01378596931 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.01378596931 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.01536533103 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.01536533103 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -6.403464473e-05 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -6.403464472e-05 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274365 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274365 OK ( 0.16 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-excl-G (268 of 318) done in 7.63 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/FE/regtest-1 Solv_alch_chng.inp -7.367677434 OK ( 3.00 sec) Solv_alch_chng_dist.inp -7.367677434 OK ( 2.64 sec) Solv_alch_chng_simpl.inp -7.367677434 OK ( 2.52 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/FE/regtest-1 (269 of 318) done in 8.15 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 4.56 sec) H2-vib_tc.inp -5.75138548 OK ( 4.35 sec) N2_raman.inp 2662.743559 OK ( 26.73 sec) H2O-2.inp -17.14619645 OK ( 4.01 sec) H2O-3.inp -17.14553123 OK ( 2.53 sec) H2O-4.inp -17.14677585 OK ( 1.72 sec) ZrO.inp -62.20561058 OK ( 2.10 sec) Ar-12.inp -21.04252 OK ( 2.05 sec) Ar-13.inp -21.12624107 OK ( 1.84 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-gpw-2-1 (270 of 318) done in 49.90 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/QS/regtest-shell-pol input_rigid.inp -178.8364924 OK ( 15.21 sec) input_shell.inp -178.8364924 OK ( 10.36 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/QS/regtest-shell-pol (271 of 318) done in 25.57 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hfx-2 H2O-c.inp -16.68704759 OK ( 2.66 sec) H2O-sl.inp -16.68704759 OK ( 1.60 sec) H2O-lsd-c.inp -16.68704759 OK ( 2.37 sec) H2O-lsd-sl.inp -16.68704759 OK ( 1.16 sec) H2O-lsd-c_ic.inp -16.68704759 OK ( 1.66 sec) H2O-lsd-sl_ic.inp -16.68704759 OK ( 1.36 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hfx-2 (272 of 318) done in 10.81 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.9048212 OK ( 3.56 sec) H2O-hybrid-bhandhlyp.inp -76.33558053 OK ( 2.41 sec) H2O-hybrid-pbe0.inp -76.31995335 OK ( 1.85 sec) H2O-hybrid-b3lyp.inp -76.3733894 OK ( 1.80 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-hybrid-1 (273 of 318) done in 9.63 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-as h2o.inp -17.12434837 OK ( 2.84 sec) be.inp -14.49107601 OK ( 3.85 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-as (274 of 318) done in 6.69 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.06 sec) c_27_CdSb.inp - OK ( 0.09 sec) c_27_Cementite.inp - OK ( 0.08 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.07 sec) c_27_CrB.inp - OK ( 0.06 sec) c_27_Cu3Sb.inp - OK ( 0.06 sec) c_27_CuSbS2.inp - OK ( 0.08 sec) c_27_CuTe.inp - OK ( 0.07 sec) c_27_Fe2C.inp - OK ( 0.06 sec) c_27_FeB.inp - OK ( 0.06 sec) c_27_FeS2.inp - OK ( 0.07 sec) c_27_Ga3Pt5.inp - OK ( 0.08 sec) c_27_GeS.inp - OK ( 0.07 sec) c_27_gPu.inp - OK ( 0.08 sec) c_27_HgCl2.inp - OK ( 0.07 sec) c_27_I2.inp - OK ( 0.07 sec) c_27_KCNS.inp - OK ( 0.06 sec) c_27_MgB2C2.inp - OK ( 0.09 sec) c_27_MgB4.inp - OK ( 0.09 sec) c_27_MnP.inp - OK ( 0.09 sec) c_27_MoPt2.inp - OK ( 0.09 sec) c_27_PbCl2.inp - OK ( 0.09 sec) c_27_PtSn4.inp - OK ( 0.10 sec) c_27_ReSi2.inp - OK ( 0.07 sec) c_27_Sb2O3.inp - OK ( 0.07 sec) c_27_Sb2S3.inp - OK ( 0.07 sec) c_27_sGa.inp - OK ( 0.05 sec) c_27_SnS.inp - OK ( 0.06 sec) c_27_SSi2.inp - OK ( 0.05 sec) c_27_TiO2.inp - OK ( 0.10 sec) c_27_TiS2.inp - OK ( 0.06 sec) c_27_TlF.inp - OK ( 0.08 sec) c_28_aHg.inp - OK ( 0.08 sec) c_28_arsenic.inp - OK ( 0.07 sec) c_28_bPo.inp - OK ( 0.06 sec) c_28_CO.inp - OK ( 0.05 sec) c_28_corundum.inp - OK ( 0.07 sec) c_28_CoU.inp - OK ( 0.07 sec) c_28_CuPt.inp - OK ( 0.07 sec) c_28_Ga4Ni.inp - OK ( 0.08 sec) c_28_NH3.inp - OK ( 0.09 sec) c_28_NiSSb.inp - OK ( 0.05 sec) c_29_Al12W.inp - OK ( 0.07 sec) c_29_aN2.inp - OK ( 0.05 sec) c_29_BC8.inp - OK ( 0.06 sec) c_29_bixbyite.inp - OK ( 0.12 sec) c_29_SC16.inp - OK ( 0.07 sec) c_29_skutterudite.inp - OK ( 0.08 sec) c_2_aPu.inp - OK ( 0.08 sec) c_2_Cf.inp - OK ( 0.06 sec) c_2_P2I4.inp - OK ( 0.06 sec) c_31_aMn.inp - OK ( 0.10 sec) c_31_AsCu3S4.inp - OK ( 0.07 sec) c_31_C3Pu2.inp - OK ( 0.08 sec) c_31_cl16.inp - OK ( 0.09 sec) c_31_Cu5Zn8.inp - OK ( 0.09 sec) c_31_Fe4C.inp - OK ( 0.06 sec) c_31_MgAgAs.inp - OK ( 0.11 sec) c_31_MgSnCu4.inp - OK ( 0.10 sec) c_31_SiF4.inp - OK ( 0.07 sec) c_31_sulvanite.inp - OK ( 0.08 sec) c_31_zincblende.inp - OK ( 0.10 sec) c_32_Ag2O.inp - OK ( 0.09 sec) c_32_aPo.inp - OK ( 0.07 sec) c_32_aReO3.inp - OK ( 0.10 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sym-3 (275 of 318) done in 4.96 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/FARMING/regtest-1 farming-1.inp - OK ( 1.50 sec) farming-2.inp - OK ( 1.23 sec) farming-3.inp - OK ( 0.52 sec) farming-4.inp - OK ( 1.48 sec) farming-5.inp - OK ( 0.86 sec) farming-6.inp - OK ( 0.41 sec) farming-7.inp - OK ( 0.71 sec) farming-8.inp - OK ( 0.78 sec) farming-9.inp - OK ( 0.11 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/FARMING/regtest-1 (276 of 318) done in 7.59 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-rtp-1 H2plus-rtp.inp -0.5280970656 OK ( 5.28 sec) H2plus-rtp-1.inp -0.5280970656 OK ( 1.06 sec) H2-rtp.inp -0.9022396835 OK ( 1.79 sec) H2-emd.inp -0.9022400194 OK ( 2.48 sec) H2plus-emd-1.inp -0.650541654 OK ( 1.33 sec) H2plus-emd.inp -0.6404551279 OK ( 2.38 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-rtp-1 (277 of 318) done in 14.32 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.33 sec) c_10_Al3Ni2.inp - OK ( 0.08 sec) c_10_aSm.inp - OK ( 0.07 sec) c_10_BaPtSb.inp - OK ( 0.06 sec) c_10_bB.inp - OK ( 0.39 sec) c_10_Bi2Te3.inp - OK ( 0.07 sec) c_10_bO2.inp - OK ( 0.07 sec) c_10_CaC6.inp - OK ( 0.07 sec) c_10_caswellsiverite.inp - OK ( 0.10 sec) c_10_Fe7W6.inp - OK ( 0.07 sec) c_10_H3Ho.inp - OK ( 0.10 sec) c_10_hgraphite.inp - OK ( 0.07 sec) c_10_LiNbO3.inp - OK ( 0.08 sec) c_10_Mo2B5.inp - OK ( 0.10 sec) c_10_omega.inp - OK ( 0.07 sec) c_10_WC.inp - OK ( 0.08 sec) c_12_Al2CdS4.inp - OK ( 0.07 sec) c_12_BPO4.inp - OK ( 0.06 sec) c_13_MoNi4.inp - OK ( 0.07 sec) c_13_PdS.inp - OK ( 0.08 sec) c_13_Te4Ti5.inp - OK ( 0.10 sec) c_14_cristaobalite.inp - OK ( 0.08 sec) c_14_keatite.inp - OK ( 0.10 sec) c_14_ST12.inp - OK ( 0.11 sec) c_15_BaS3.inp - OK ( 0.07 sec) c_15_chalcopyrite.inp - OK ( 0.09 sec) c_15_PZT.inp - OK ( 0.10 sec) c_15_stannite.inp - OK ( 0.11 sec) c_17_Al2Cu.inp - OK ( 0.08 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.08 sec) c_17_Al4Ba.inp - OK ( 0.06 sec) c_17_anatase.inp - OK ( 0.07 sec) c_17_aPa.inp - OK ( 0.06 sec) c_17_AsCuSiZr.inp - OK ( 0.07 sec) c_17_AuCu.inp - OK ( 0.07 sec) c_17_B50.inp - OK ( 0.21 sec) c_17_bBeO.inp - OK ( 0.13 sec) c_17_BCT5Si.inp - OK ( 0.10 sec) c_17_bNp.inp - OK ( 0.05 sec) c_17_bSn.inp - OK ( 0.06 sec) c_17_bU.inp - OK ( 0.09 sec) c_17_Cu2Sb.inp - OK ( 0.06 sec) c_17_CuTi3.inp - OK ( 0.07 sec) c_17_Ga2Hf.inp - OK ( 0.07 sec) c_17_gCuTi.inp - OK ( 0.07 sec) c_17_HoCoGa5.inp - OK ( 0.07 sec) c_17_In2S3.inp - OK ( 0.09 sec) c_17_In.inp - OK ( 0.05 sec) c_17_Ir3Si.inp - OK ( 0.09 sec) c_17_Mn12Th.inp - OK ( 0.09 sec) c_17_Mn3O4.inp - OK ( 0.08 sec) c_17_MoB.inp - OK ( 0.07 sec) c_17_MoSi2.inp - OK ( 0.07 sec) c_17_N2.inp - OK ( 0.08 sec) c_17_NbNi8.inp - OK ( 0.07 sec) c_17_NbP.inp - OK ( 0.08 sec) c_17_PbO.inp - OK ( 0.06 sec) c_17_PPr4.inp - OK ( 0.13 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sym-1 (278 of 318) done in 5.33 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.09 sec) c_17_rutile.inp - OK ( 0.09 sec) c_17_sCrFe.inp - OK ( 0.14 sec) c_17_SeTl.inp - OK ( 0.08 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.05 sec) c_17_TCC.inp - OK ( 0.09 sec) c_17_ThH2.inp - OK ( 0.07 sec) c_17_V4Zn5.inp - OK ( 0.11 sec) c_17_zircon.inp - OK ( 0.10 sec) c_1_AsKSe2.inp - OK ( 0.07 sec) c_1_FeS2.inp - OK ( 0.07 sec) c_21_bainite.inp - OK ( 0.07 sec) c_21_bquartz.inp - OK ( 0.07 sec) c_21_CrSi2.inp - OK ( 0.09 sec) c_21_Mg2Ni.inp - OK ( 0.09 sec) c_22_Al5C3N.inp - OK ( 0.08 sec) c_22_bgraphite.inp - OK ( 0.05 sec) c_22_BN.inp - OK ( 0.06 sec) c_22_moissanite4.inp - OK ( 0.06 sec) c_22_moissanite6.inp - OK ( 0.06 sec) c_22_wurzite.inp - OK ( 0.06 sec) c_23_calcite.inp - OK ( 0.09 sec) c_23_Fe2P.inp - OK ( 0.10 sec) c_23_KAgCN2.inp - OK ( 0.11 sec) c_24_aLa.inp - OK ( 0.05 sec) c_24_AlB4Mg.inp - OK ( 0.10 sec) c_24_AlCCr2.inp - OK ( 0.07 sec) c_24_AlN3Ti4.inp - OK ( 0.12 sec) c_24_AsTi.inp - OK ( 0.09 sec) c_24_BNk.inp - OK ( 0.07 sec) c_24_CaCu5.inp - OK ( 0.08 sec) c_24_CaIn2.inp - OK ( 0.09 sec) c_24_CMo.inp - OK ( 0.10 sec) c_24_CoSn.inp - OK ( 0.07 sec) c_24_Ctb.inp - OK ( 0.09 sec) c_24_Cu2Te.inp - OK ( 0.08 sec) c_24_CuS.inp - OK ( 0.09 sec) c_24_graphite.inp - OK ( 0.05 sec) c_24_hcpA3.inp - OK ( 0.06 sec) c_24_idealo.inp - OK ( 0.07 sec) c_24_InNi2.inp - OK ( 0.11 sec) c_24_lavesC14.inp - OK ( 0.11 sec) c_24_lavesC36.inp - OK ( 0.08 sec) c_24_Li3N.inp - OK ( 0.07 sec) c_24_LiBC.inp - OK ( 0.09 sec) c_24_londsalite.inp - OK ( 0.09 sec) c_24_MoS2.inp - OK ( 0.08 sec) c_24_Na3As.inp - OK ( 0.07 sec) c_24_Ni3Sn.inp - OK ( 0.09 sec) c_24_NiAs.inp - OK ( 0.07 sec) c_24_sHex.inp - OK ( 0.08 sec) c_24_tridymite.inp - OK ( 0.08 sec) c_24_W2B5.inp - OK ( 0.09 sec) c_25_AgAuSe.inp - OK ( 0.08 sec) c_25_AlPS4.inp - OK ( 0.08 sec) c_25_BaS3.inp - OK ( 0.09 sec) c_27_aIrV.inp - OK ( 0.06 sec) c_27_aNp.inp - OK ( 0.07 sec) c_27_aS.inp - OK ( 0.09 sec) c_27_aU.inp - OK ( 0.06 sec) c_27_bP.inp - OK ( 0.05 sec) c_27_C3Cr7.inp - OK ( 0.13 sec) c_27_CaCl2.inp - OK ( 0.08 sec) c_27_CaTiO3.inp - OK ( 0.12 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sym-2 (279 of 318) done in 5.29 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-2 HeH-noconstraint.inp -3.010674466 OK ( 2.55 sec) He+-noconstraint.inp -2.050079345 OK ( 0.53 sec) H-noconstraint.inp -0.4573446578 OK ( 0.48 sec) HeH-cdft-1.inp 1.200733562 OK ( 0.35 sec) HeH-cdft-2.inp 1.599542797 OK ( 0.46 sec) HeH-cdft-3.inp 1.415849431 OK ( 0.52 sec) HeH-cdft-4.inp 1.707100731 OK ( 0.48 sec) HeH-cdft-9.inp - OK ( 0.61 sec) HeH-cdft-5.inp 0.1451730893 OK ( 0.91 sec) HeH-cdft-6.inp 0.1451730893 OK ( 0.95 sec) HeH-cdft-7.inp 0.1451730893 OK ( 0.73 sec) HeH-cdft-8.inp 1.415849431 OK ( 0.49 sec) HeH-cdft-10.inp - OK ( 0.56 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-2 (280 of 318) done in 9.62 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.278513836 OK ( 0.96 sec) 2gly_DIIS-NEB.inp -2.627260025 OK ( 0.91 sec) 2gly_DIIS-SD-NEB.inp -0.9269735246 OK ( 0.67 sec) 2gly_DIIS-SD-2.inp -1.064907758 OK ( 0.86 sec) 2gly_DIIS-DNEB.inp -1.919893374 OK ( 0.88 sec) 2gly_DIIS-SM.inp 1.758206413 OK ( 0.88 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/NEB/regtest-2 (281 of 318) done in 5.16 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 1896.44 OK ( 15.78 sec) h2o-nmr-nics-1.inp 62.4978 OK ( 6.07 sec) no-gapw-nics.inp 16507 OK ( 4.81 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-nmr-3 (282 of 318) done in 26.66 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.010674466 OK ( 1.95 sec) HeH-cdft-state-1.inp 0.04840644456 OK ( 2.16 sec) HeH-cdft-state-2-reversed.inp -1.819391902 OK ( 5.11 sec) HeH-mixed-cdft-reversed-1.inp 616.6416036 OK ( 2.41 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-cdft-3-1 (283 of 318) done in 11.63 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-elpa-qr si128-elpa.inp 0.2415004852 OK ( 3.84 sec) si128-elpa-qr.inp 0.2415004852 OK ( 2.35 sec) si128-elpa-qr-unsafe.inp 0.2415004852 OK ( 2.34 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-elpa-qr (284 of 318) done in 8.52 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-nmr-2 He_nmr_full.inp 198.893 OK ( 14.36 sec) he2_bug_disp.inp 144.732 OK ( 1.38 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-nmr-2 (285 of 318) done in 15.74 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.13 sec) c_8_Fe2P.inp - OK ( 0.07 sec) c_8_gSe.inp - OK ( 0.06 sec) c_8_Ni3S2.inp - OK ( 0.07 sec) c_9_LiNbO3.inp - OK ( 0.10 sec) c_9_moissanite.inp - OK ( 0.07 sec) c_9_NiS.inp - OK ( 0.06 sec) c_s24_CrCl3.inp - OK ( 0.07 sec) G_C1.inp - OK ( 0.08 sec) G_C2h.inp - OK ( 0.05 sec) G_C2.inp - OK ( 0.05 sec) G_C2v.inp - OK ( 0.04 sec) G_C3h.inp - OK ( 0.06 sec) G_C3.inp - OK ( 0.05 sec) G_C3v.inp - OK ( 0.04 sec) G_C4h.inp - OK ( 0.04 sec) G_C4.inp - OK ( 0.05 sec) G_C4v.inp - OK ( 0.04 sec) G_C5h.inp - OK ( 0.04 sec) G_C5.inp - OK ( 0.04 sec) G_C5v.inp - OK ( 0.05 sec) G_C6h.inp - OK ( 0.04 sec) G_C6.inp - OK ( 0.04 sec) G_C6v.inp - OK ( 0.05 sec) G_C7h.inp - OK ( 0.06 sec) G_C7.inp - OK ( 0.05 sec) G_C7v.inp - OK ( 0.04 sec) G_C8h.inp - OK ( 0.05 sec) G_C8.inp - OK ( 0.05 sec) G_C8v.inp - OK ( 0.05 sec) G_Ci.inp - OK ( 0.06 sec) G_Cinfv.inp - OK ( 0.04 sec) G_Cs.inp - OK ( 0.06 sec) G_D2d.inp - OK ( 0.07 sec) G_D2h.inp - OK ( 0.09 sec) G_D2.inp - OK ( 0.07 sec) G_D3d.inp - OK ( 0.06 sec) G_D3h.inp - OK ( 0.04 sec) G_D3.inp - OK ( 0.05 sec) G_D4d.inp - OK ( 0.06 sec) G_D4h.inp - OK ( 0.08 sec) G_D4.inp - OK ( 0.05 sec) G_D5d.inp - OK ( 0.05 sec) G_D5h.inp - OK ( 0.07 sec) G_D5.inp - OK ( 0.08 sec) G_D6d.inp - OK ( 0.05 sec) G_D6h.inp - OK ( 0.04 sec) G_D6.inp - OK ( 0.05 sec) G_D7d.inp - OK ( 0.07 sec) G_D7h.inp - OK ( 0.06 sec) G_D7.inp - OK ( 0.09 sec) G_D8d.inp - OK ( 0.08 sec) G_D8h.inp - OK ( 0.08 sec) G_D8.inp - OK ( 0.07 sec) G_Dinfh.inp - OK ( 0.07 sec) G_Ih.inp - OK ( 0.07 sec) G_I.inp - OK ( 0.10 sec) G_Kh.inp - OK ( 0.08 sec) G_Oh.inp - OK ( 0.11 sec) G_O.inp - OK ( 0.07 sec) G_S4.inp - OK ( 0.07 sec) G_S6.inp - OK ( 0.05 sec) G_S8.inp - OK ( 0.07 sec) G_Td.inp - OK ( 0.06 sec) G_Th.inp - OK ( 0.05 sec) G_T.inp - OK ( 0.04 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sym-5 (286 of 318) done in 4.04 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.5944943696 OK ( 0.59 sec) H2O-32_NVT_CSVR_glob.inp -0.6061587604 OK ( 0.30 sec) H2O-32_NVT_CSVR_globR.inp -0.5944943704 OK ( 0.27 sec) H2O-32_NVT_CSVR_massF.inp -0.4031156657 OK ( 0.46 sec) H2O-32_NVT_CSVR_mass.inp -0.4412803621 OK ( 0.33 sec) H2O-32_NVT_CSVR_massR.inp -0.4031156657 OK ( 0.30 sec) H2O-32_NVT_CSVR_molF.inp -0.6064773006 OK ( 0.66 sec) H2O-32_NVT_CSVR_mol.inp -0.6089039327 OK ( 0.36 sec) H2O-32_NVT_CSVR_molR.inp -0.6064773011 OK ( 0.26 sec) H2O-32_NPT_CVSR.inp -0.5994860602 OK ( 0.28 sec) H2O-32_NPT_CVSR_R.inp -0.6034581298 OK ( 0.28 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703933 OK ( 0.36 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.6091581396 OK ( 0.27 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-9 (287 of 318) done in 4.72 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-optbas H2O-ref.inp -17.02896605 OK ( 4.89 sec) H2-ref.inp -1.118249892 OK ( 1.74 sec) opt-1.inp -469.16008 OK ( 11.53 sec) opt-2.inp -552.79835 OK ( 3.13 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-optbas (288 of 318) done in 21.29 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532118 OK ( 3.45 sec) h2o_ot_chol_diis_1.inp -17.13847257 OK ( 0.40 sec) h2o_ot_lwdn_1.inp -17.0960722 OK ( 0.71 sec) h2o_ot_lwdn_diis_1.inp -17.13832135 OK ( 0.45 sec) o2_ot_chol_1.inp -31.70785813 OK ( 5.27 sec) o2_ot_chol_diis_1.inp -31.82229826 OK ( 0.76 sec) o2_ot_lwdn_1.inp -31.70373819 OK ( 3.72 sec) o2_ot_lwdn_diis_1.inp -31.81621403 OK ( 2.37 sec) h2o_ot_precond_2.inp -15.99989408 OK ( 0.65 sec) h2o_ot_precond_3.inp -15.99989408 OK ( 0.22 sec) h2o_ot_precond_5.inp -15.99918948 OK ( 0.23 sec) h2o_ot_precond_6.inp -15.99918948 OK ( 0.22 sec) h2o_ot_precond_7.inp -15.97103079 OK ( 0.24 sec) h2o_ot_precond_8.inp -15.97103079 OK ( 0.26 sec) h2o_ot_precond_10.inp -16.03148125 OK ( 0.20 sec) h2o_ot_precond_11.inp -16.03148125 OK ( 0.20 sec) no_ot_precond_2.inp -24.42342774 OK ( 3.19 sec) no_ot_precond_3.inp -24.42342774 OK ( 0.57 sec) no_ot_precond_5.inp -24.52785847 OK ( 0.36 sec) no_ot_precond_6.inp -24.52785847 OK ( 0.34 sec) no_ot_precond_7.inp -24.50843742 OK ( 0.46 sec) no_ot_precond_8.inp -24.50843742 OK ( 0.41 sec) no_ot_precond_10.inp -24.51330399 OK ( 0.43 sec) no_ot_precond_11.inp -24.51330399 OK ( 0.36 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ot-refine-2 (289 of 318) done in 25.48 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 5.94 sec) ch4-gapw-issc-2.inp 1.124131342 OK ( 5.11 sec) no-gapw-issc-1.inp 241.1487809 OK ( 5.11 sec) nh3-issc-op-1.inp 18.40828424 OK ( 0.74 sec) ch4-gapw-issc-pso-1.inp 3.86542 OK ( 2.12 sec) he-polar-1.inp 13.6258 OK ( 0.84 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-spin-spin-1 (290 of 318) done in 19.87 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/NEB/regtest-1 2gly_B-NEB.inp -0.2572256878 OK ( 1.09 sec) 2gly_CI-NEB.inp -0.1892553729 OK ( 0.95 sec) 2gly_EB-NEB.inp 49.32408423 OK ( 0.88 sec) 2gly_IT-NEB.inp 0.3851882846 OK ( 0.69 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/NEB/regtest-1 (291 of 318) done in 3.60 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-13 pc-222.inp -17.62196412 OK ( 3.46 sec) check_ex_14.inp 0.005020140884 OK ( 0.06 sec) test_ex_14.inp 0.005020140884 OK ( 0.07 sec) si_muc_cell_opt.inp -2.722228621 OK ( 0.06 sec) H2O2_auto_excl.inp 1.344430914 OK ( 0.03 sec) H2O2_topo_excl.inp 1.351188671 OK ( 0.03 sec) SF6_auto_excl.inp 0.03655409037 OK ( 0.03 sec) SF6_topo_excl.inp 0.0505048798 OK ( 0.04 sec) Pt_1H2O_eam_tersoff.inp -0.323317212 OK ( 0.09 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-13 (292 of 318) done in 3.86 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS C.inp -5.338630598 OK ( 3.26 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS (293 of 318) done in 3.26 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045716 OK ( 3.77 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045716 OK ( 0.61 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.708152 OK ( 5.23 sec) o2_ot_poly_on_the_fly_l1.inp -31.708152 OK ( 1.05 sec) h2o_ot_refine_3.inp -17.08884672 OK ( 1.33 sec) h2o_ot_refine_4.inp -17.11857283 OK ( 0.46 sec) o2_ot_refine_3.inp -31.60858514 OK ( 0.84 sec) o2_ot_refine_4.inp -31.58768163 OK ( 0.95 sec) h2o_ot_precond_1.inp -16.05766867 OK ( 0.78 sec) h2o_ot_precond_2.inp -16.0679008 OK ( 0.45 sec) h2o_ot_precond_3.inp -16.0255985 OK ( 0.48 sec) h2o_ot_precond_4.inp -15.85782186 OK ( 0.31 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-ot-refine-3 (294 of 318) done in 16.25 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/FE/regtest-3 Solv_alch_chng.inp -7.297214097 OK ( 1.84 sec) Solv_alch_chng_res.inp -7.141371812 OK ( 1.42 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/FE/regtest-3 (295 of 318) done in 3.26 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.6092080761 OK ( 0.51 sec) H2O-32_NVT_CSVR_gen2.inp -0.5321335926 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen3.inp -0.5001138935 OK ( 0.34 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823651 OK ( 0.34 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.5092728883 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.4582446175 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.5050863273 OK ( 0.24 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.4489966899 OK ( 0.23 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.4957916353 OK ( 0.23 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.4941118741 OK ( 0.26 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.4845110684 OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.4704073977 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.5050863273 OK ( 0.30 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-11 (296 of 318) done in 3.93 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524 OK ( 3.52 sec) h2o_pbe_mom_s1.inp -16.95846444 OK ( 1.01 sec) h2o_pbe_mom_s2.inp -16.85959057 OK ( 0.77 sec) h2o_pbe_mom_s3.inp -16.81975343 OK ( 0.95 sec) h2o_pbe_t1.inp -16.96729858 OK ( 4.25 sec) h2o_pbe_mom_t2.inp -16.87080862 OK ( 2.14 sec) h2o_pbe_mom_t3.inp -16.82720533 OK ( 1.00 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-mom-1 (297 of 318) done in 13.64 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/TAMC/regtest dimer.inp -31.33601077 OK ( 13.15 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/TAMC/regtest (298 of 318) done in 13.15 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sto H2O_t1.inp -75.6596891 OK ( 5.34 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-sto (299 of 318) done in 5.34 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-pao-3 He_ref.inp -2.889334869 OK ( 1.35 sec) He_pao_initguess_exp.inp -2.888972913 OK ( 0.85 sec) He_pao_initguess_fock.inp -2.888972913 OK ( 0.31 sec) He_pao_initguess_rotinv.inp -2.888972913 OK ( 0.40 sec) He_pao_initguess_gth.inp -2.888972913 OK ( 0.42 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-pao-3 (300 of 318) done in 3.32 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/optimize_input/regtest-1 argon-ref.inp - OK ( 0.13 sec) driver.inp 107.2347064 OK ( 0.46 sec) driver-restart.inp 107.6965059 OK ( 0.73 sec) driver-stride.inp 107.2343389 OK ( 0.32 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/optimize_input/regtest-1 (301 of 318) done in 1.65 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-spgr copper.inp 225 OK ( 2.86 sec) quartz.inp 154 OK ( 8.43 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-spgr (302 of 318) done in 11.28 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/DFTB/regtest-debug ch2o_t01.inp 0.7122767748 OK ( 1.90 sec) ch2o_t02.inp 0.7122767748 OK ( 0.72 sec) ch2o_t03.inp 0.7555342178 OK ( 1.12 sec) ch2o_t04.inp 0.7187561347 OK ( 1.04 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/DFTB/regtest-debug (303 of 318) done in 4.77 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/FE/regtest-2 Solv_alch_chng.inp -7.320039266 OK ( 1.79 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/FE/regtest-2 (304 of 318) done in 1.79 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.41829 OK ( 6.30 sec) CH3OH_periodic.inp 2.456029 OK ( 0.43 sec) graphite.inp -1.073313 OK ( 1.07 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.45 sec) graphite_REPEAT.inp 0.006058 OK ( 0.66 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-properties/resp (305 of 318) done in 8.91 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/NEB/regtest-3 2gly_IT-NEB.inp -0.2521819866 OK ( 0.64 sec) 2gly_IT-NEB-res.inp 0.3851882846 OK ( 0.63 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/NEB/regtest-3 (306 of 318) done in 1.27 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.026595092 OK ( 1.56 sec) LJ10_minhop_2.inp -0.028422123 OK ( 0.82 sec) LJ10_mincrawl_1.inp -0.02842209 OK ( 8.96 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/SWARM/regtest-glbopt-1 (307 of 318) done in 11.34 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026 OK ( 2.09 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QMMM/QS/regtest-lrigpw (308 of 318) done in 2.09 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-lsroks O2.inp -31.43642997 OK ( 5.65 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-lsroks (309 of 318) done in 5.65 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/SE/regtest-3-1 H2O-MNDO-2.inp -351.4214511 OK ( 0.91 sec) H-0.inp -0.3192583848 OK ( 0.35 sec) H2-0.inp -0.9932808812 OK ( 0.27 sec) H2.inp -0.03730516777 OK ( 0.12 sec) H2O-MNDO.inp -12.91304835 OK ( 1.74 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/SE/regtest-3-1 (310 of 318) done in 3.40 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-gauss gsscs-gsscs.inp -0.1571932493 OK ( 0.03 sec) gss-gsscs.inp -0.1789539142 OK ( 0.05 sec) gss-gss.inp -0.1414271406 OK ( 0.05 sec) gss-pntcs.inp -0.1666364174 OK ( 0.05 sec) pntcs-gsscs.inp -0.2063489269 OK ( 0.04 sec) pntcs-pntcs.inp -0.2025709391 OK ( 0.06 sec) pnt-gsscs.inp -0.2137892929 OK ( 0.05 sec) pnt-gss.inp -0.1910652897 OK ( 0.05 sec) pnt-pntcs.inp -0.2068577256 OK ( 0.07 sec) pnt-pnt.inp -0.2059018994 OK ( 0.05 sec) gcd.gcd.inp -0.2374898971 OK ( 0.08 sec) gcd.pcd.inp -0.2108033655 OK ( 0.07 sec) gc_.gcd.inp -0.1953044272 OK ( 0.10 sec) gc_.gq_.inp -0.2404962634 OK ( 0.09 sec) gc_.pcd.inp -0.1867886024 OK ( 0.05 sec) g_d.g_d.inp 0.00289073679 OK ( 0.06 sec) g_d.p_d.inp 0.001676117357 OK ( 0.07 sec) pcd.gcd.inp -0.2108033655 OK ( 0.06 sec) pcd.pcd.inp -0.247802765 OK ( 0.04 sec) pc_.gcd.inp -0.1867886024 OK ( 0.05 sec) pc_.gq_.inp -0.2125465276 OK ( 0.05 sec) pc_.pcd.inp -0.1903379851 OK ( 0.09 sec) pc_.pq_.inp -0.2518713293 OK ( 0.06 sec) p_d.g_d.inp 0.001676117357 OK ( 0.04 sec) p_d.p_d.inp 0.00391208105 OK ( 0.07 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-gauss (311 of 318) done in 1.48 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-field efield.inp - OK ( 0.59 sec) dfield.inp - OK ( 0.25 sec) efield_md.inp 0.003747604587 OK ( 1.05 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-field (312 of 318) done in 1.90 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/ATOM/regtest-libxc He_4.inp -1.344281338 OK ( 0.05 sec) C_tpss_libxc.inp -37.64290857 OK ( 0.23 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/ATOM/regtest-libxc (313 of 318) done in 0.28 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-fftw H2-big-1.inp -28.14913441 OK ( 1.16 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-fftw (314 of 318) done in 1.16 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-spgr zro.inp 14 OK ( 0.30 sec) zro_print_atoms.inp - OK ( 0.13 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-spgr (315 of 318) done in 0.44 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-elpa H2O-6.inp -17.14603642 OK ( 1.45 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-elpa (316 of 318) done in 1.45 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-16 test_gal19.inp -2.717713309 OK ( 0.84 sec) test_gal21.inp -2.729695005 OK ( 0.93 sec) test_npt_ia.inp 3.35 OK ( 0.41 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/Fist/regtest-16 (317 of 318) done in 2.18 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-linearscaling test-shrt.inp - OK ( 2.59 sec) w3-filter.inp -51.14051793 OK ( 5.34 sec) w3-filter-2.inp -78.3055508 OK ( 1.78 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-10-01_11-53-34/QS/regtest-linearscaling (318 of 318) done in 9.71 sec ------------------------------- Errors --------------------------------- ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=261.04, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=40.48, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=32.38, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=22.56, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=15.66, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=8.94, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3831 Total number of tests 3831 Summary: correct: 3831 / 3831; 62min Status: OK *************************** Testing ended ****************************** Removing intermediate container 6c6e3451af28 ---> 40f758aa0c09 Step 44/45 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 8ce0d76c5584 Removing intermediate container 8ce0d76c5584 ---> a01da15598e5 Step 45/45 : ENTRYPOINT [] ---> Running in aaa39fa74589 Removing intermediate container aaa39fa74589 ---> f619d8192b91 [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built f619d8192b91 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-cuda-pascal-arch-b51:master Pushing new image... done. #################### Running Image cp2k-cuda-pascal #################### EndDate: 2022-10-01 12:57:38+00:00