StartDate: 2024-06-27 09:24:30+00:00 CpuId: 24x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla P4 CommitSHA: 9ee44736e6d17b798e1d739bacc73542bc4bc856 CommitTime: 2024-06-27 10:42:40 +0200 CommitAuthor: Alfio Lazzaro CommitSubject: Merge b035ce8144dfe2e39a98c13d7ffc922a8740ff5f into 2512beb442d19185eb4416a033f0f9f6d6e97115 #################### Building Image cp2k-cuda-pascal #################### Dockerfile: /tools/docker/Dockerfile.test_cuda_P100 Build-Path: / Build-Args: GIT_COMMIT_SHA=9ee44736e6d17b798e1d739bacc73542bc4bc856 Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 393MB Step 1/46 : FROM nvidia/cuda:11.8.0-devel-ubuntu22.04 11.8.0-devel-ubuntu22.04: Pulling from nvidia/cuda aece8493d397: Already exists 5e3b7ee77381: Already exists 5bd037f007fd: Already exists 4cda774ad2ec: Already exists 775f22adee62: Already exists 263fc748118f: Already exists 16c36d0187d0: Already exists e7a56570655c: Already exists 507fc9045cba: Already exists 23b7d8e07c16: Already exists 922ac8fcb889: Already exists Digest: sha256:94fd755736cb58979173d491504f0b573247b1745250249415b07fefc738e41f Status: Downloaded newer image for nvidia/cuda:11.8.0-devel-ubuntu22.04 ---> 6f9cc9f1ba9e Step 2/46 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 0f50ea1995c0 Step 3/46 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> 15953f398749 Step 4/46 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 6a82a56f72df Step 5/46 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran mpich libmpich-dev && rm -rf /var/lib/apt/lists/* ---> Using cache ---> 744206dc3987 Step 6/46 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 5bed53d7882a Step 7/46 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> a4e906112c0d Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 801cb74c2414 Step 9/46 : RUN mkdir scripts ---> Using cache ---> c50f3699cb18 Step 10/46 : 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 ---> fd4657522380 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> faff44035a2e Step 12/46 : RUN ./install_cp2k_toolchain.sh --mpi-mode=mpich --enable-cuda=yes --gpu-ver=P100 --dry-run ---> Using cache ---> 1a540af984f2 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 076a37de1dfd Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 80ab65b84896 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 7be64e02d8d6 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> c0c3e1691b42 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 1d3ba16e312b Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> c44328bf9414 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> cc8ebc518bf0 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 8ea7a95dde7c Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> b38246d6553f Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in b05ba9ab1221 ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-1.17.tar.gz 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 ==================== wget --quiet https://www.cp2k.org/static/downloads/scalapack-2.2.1.tgz scalapack-2.2.1.tgz: OK Checksum of scalapack-2.2.1.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.2.1 Step scalapack took 25.00 seconds. ==================== Installing COSMA ==================== wget --quiet https://www.cp2k.org/static/downloads/COSMA-v2.6.6.tar.gz COSMA-v2.6.6.tar.gz: OK Checksum of COSMA-v2.6.6.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/COSTA-v2.2.2.tar.gz COSTA-v2.2.2.tar.gz: OK Checksum of COSTA-v2.2.2.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.3.1.tar.gz Tiled-MM-v2.3.1.tar.gz: OK Checksum of Tiled-MM-v2.3.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.6.6 Step cosma took 61.00 seconds. Removing intermediate container b05ba9ab1221 ---> 554d1c776247 Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 4b799252c041 Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 3f843cb87dbc ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2024.03.001.tar.gz elpa-2024.03.001.tar.gz: OK Checksum of elpa-2024.03.001.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2024.03.001/cpu Installing from scratch into /opt/cp2k-toolchain/install/elpa-2024.03.001/nvidia Step elpa took 399.00 seconds. Step ptscotch took 0.00 seconds. Step superlu took 0.00 seconds. Step pexsi took 0.00 seconds. Removing intermediate container 3f843cb87dbc ---> 9c5efca04a2e Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 349b58c0dc87 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 9470f7d49acc Step quip took 0.00 seconds. ==================== Installing gsl ==================== wget --quiet https://www.cp2k.org/static/downloads/gsl-2.7.tar.gz 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 66.00 seconds. Step plumed took 0.00 seconds. Step deepmd took 0.00 seconds. Removing intermediate container 9470f7d49acc ---> 285655683994 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 375d63888731 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 219a623ba36d ==================== Installing hdf5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-1.14.2.tar.bz2 hdf5-1.14.2.tar.bz2: OK Checksum of hdf5-1.14.2.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.14.2 Step hdf5 took 101.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz 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 27.00 seconds. ==================== Installing spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.3.1.tar.gz spglib-2.3.1.tar.gz: OK Checksum of spglib-2.3.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.3.1 Step spglib took 3.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz 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 23.00 seconds. Step libtorch took 0.00 seconds. Removing intermediate container 219a623ba36d ---> 77a7dbb777d3 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 0aa4b7161a52 Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 93346f384661 ==================== Installing spfft ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.0.6.tar.gz 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 17.00 seconds. ==================== Installing spla ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.0.tar.gz SpLA-1.6.0.tar.gz: OK Checksum of SpLA-1.6.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.6.0 Step spla took 21.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.5.2.tar.gz SIRIUS-7.5.2.tar.gz: OK Checksum of SIRIUS-7.5.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.5.2 Step sirius took 272.00 seconds. Removing intermediate container 93346f384661 ---> 89a94f23a694 Step 31/46 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> 64201e66c0c2 Step 32/46 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in 05945c7fd67a ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory path to nvcc is /usr/local/cuda-11.8/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 libcublasLt is found in ld search path libcublas is found in ld search path Found lib directory /usr/local/cuda-11.8/targets/x86_64-linux/lib Found lib directory /usr/local/cuda-11.8/targets/x86_64-linux/lib Found lib directory /usr/local/cuda-11.8/targets/x86_64-linux/lib/stubs Found lib directory /usr/local/cuda-11.8/targets/x86_64-linux/lib Found lib directory /usr/local/cuda-11.8/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 05945c7fd67a ---> 072f3fb5ec93 Step 33/46 : WORKDIR /opt/cp2k ---> Running in 3abfaaf33706 Removing intermediate container 3abfaaf33706 ---> f591122cf692 Step 34/46 : COPY ./Makefile . ---> 4671db966034 Step 35/46 : COPY ./src ./src ---> a14b165fc518 Step 36/46 : COPY ./exts ./exts ---> 0062cc46a2e9 Step 37/46 : COPY ./tools/build_utils ./tools/build_utils ---> ed468d2ff716 Step 38/46 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local_cuda.psmp ./arch/" ---> Running in 6ce917563d02 './arch/local_cuda.psmp' -> '/opt/cp2k-toolchain/install/arch/local_cuda.psmp' Removing intermediate container 6ce917563d02 ---> 2ec6125b6b3f Step 39/46 : COPY ./data ./data ---> 9f7f3e2f195a Step 40/46 : COPY ./tests ./tests ---> afd796403856 Step 41/46 : COPY ./tools/regtesting ./tools/regtesting ---> ccb17ae61ef0 Step 42/46 : ARG TESTOPTS="" ---> Running in e4110ddab59d Removing intermediate container e4110ddab59d ---> 796d91f93d02 Step 43/46 : COPY ./tools/docker/scripts/test_regtest.sh ./ ---> 98a692f182d7 Step 44/46 : RUN /bin/bash -o pipefail -c " TESTOPTS='${TESTOPTS}' ./test_regtest.sh 'local_cuda' 'psmp' |& tee report.log && rm -rf regtesting" ---> Running in 7b81e2d46b60 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__LIBGRPP -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: ------------------------- System information ----------------------------- Linux 5.15.146+ x86_64 ldd (Ubuntu GLIBC 2.35-0ubuntu3.4) 2.35 --------------------------- 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 8388608 8388608 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 362061 362061 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/mpifort LD = /usr/bin/mpifort # DFLAGS = -D__OFFLOAD_CUDA -D__DBCSR_ACC -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBGRPP -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=unused-parameter -Werror=unused-label -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-0.3.27/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-6.2.2/include' -I'/opt/cp2k-toolchain/install/libgrpp-main-20231215/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.17/include' -I'/opt/cp2k-toolchain/install/COSMA-2.6.6/include' -I'/opt/cp2k-toolchain/install/elpa-2024.03.001/nvidia/include/elpa_openmp-2024.03.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2024.03.001/nvidia/include/elpa_openmp-2024.03.001/elpa' -I'/opt/cp2k-toolchain/install/gsl-2.7/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.2/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-2.3.1/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.6/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.0/include/spla' -I/opt/cp2k-toolchain/install/sirius-7.5.2/include/cuda -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations $(DFLAGS) -I/usr/local/cuda/include CXXFLAGS = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -mtune=native --std=c++14 $(DFLAGS) -Wno-deprecated-declarations -I/usr/local/cuda/include FCFLAGS = -fno-omit-frame-pointer -fopenmp -g -mtune=native -O3 -funroll-loops $(PROFOPT) -I'/opt/cp2k-toolchain/install/openblas-0.3.27/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-6.2.2/include' -I'/opt/cp2k-toolchain/install/libgrpp-main-20231215/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.17/include' -I'/opt/cp2k-toolchain/install/COSMA-2.6.6/include' -I'/opt/cp2k-toolchain/install/elpa-2024.03.001/nvidia/include/elpa_openmp-2024.03.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2024.03.001/nvidia/include/elpa_openmp-2024.03.001/elpa' -I'/opt/cp2k-toolchain/install/gsl-2.7/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.2/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-2.3.1/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.6/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.0/include/spla' -I/opt/cp2k-toolchain/install/sirius-7.5.2/include/cuda $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) -fallow-argument-mismatch # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openblas-0.3.27/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/openblas-0.3.27/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-6.2.2/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/libxc-6.2.2/lib' -L'/opt/cp2k-toolchain/install/libgrpp-main-20231215/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/libgrpp-main-20231215/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-2.2.1/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/scalapack-2.2.1/lib' -L'/opt/cp2k-toolchain/install/COSMA-2.6.6-cuda/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/COSMA-2.6.6-cuda/lib' -L'/opt/cp2k-toolchain/install/elpa-2024.03.001/nvidia/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/elpa-2024.03.001/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/hdf5-1.14.2/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/hdf5-1.14.2/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-2.3.1/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/spglib-2.3.1/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-1.6.0/lib/cuda' -Wl,-rpath,'/opt/cp2k-toolchain/install/SpLA-1.6.0/lib/cuda' -L'/opt/cp2k-toolchain/install/sirius-7.5.2/lib/cuda' -Wl,-rpath,'/opt/cp2k-toolchain/install/sirius-7.5.2/lib/cuda' -L'/usr/local/cuda-11.8/targets/x86_64-linux/lib' -Wl,-rpath,'/usr/local/cuda-11.8/targets/x86_64-linux/lib' -L'/usr/local/cuda-11.8/targets/x86_64-linux/lib/stubs' -Wl,-rpath,'/usr/local/cuda-11.8/targets/x86_64-linux/lib/stubs' LDFLAGS_C = LIBS = -lsirius -lcusolver -lspla -lspfft -lsymspg -lvdwxc -l:libhdf5_fortran.a -l:libhdf5_f90cstub.a -l:libhdf5.a -lz -lgsl -lelpa_openmp -lcosma_prefixed_pxgemm -lcosma -lcosta -lTiled-MM -lscalapack -lxsmmf -lxsmm -ldl -lpthread -llibgrpp -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpifort -lmpicxx -lmpi -l:libopenblas.a -lvori -lstdc++ -lstdc++ -lcudart -lnvrtc -lcuda -lcufft -lcublasLt -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 --------------------------- NVIDIA-SMI ----------------------------------- Thu Jun 27 10:02:13 2024 +-----------------------------------------------------------------------------+ | NVIDIA-SMI 470.239.06 Driver Version: 470.239.06 CUDA Version: 11.8 | |-------------------------------+----------------------+----------------------+ | GPU Name Persistence-M| Bus-Id Disp.A | Volatile Uncorr. ECC | | Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util Compute M. | | | | MIG M. | |===============================+======================+======================| | 0 Tesla P4 On | 00000000:00:04.0 Off | 0 | | N/A 38C P8 7W / 75W | 0MiB / 7611MiB | 0% Default | | | | N/A | +-------------------------------+----------------------+----------------------+ +-----------------------------------------------------------------------------+ | Processes: | | GPU GI CI PID Type Process name GPU Memory | | ID ID Usage | |=============================================================================| | No running processes found | +-----------------------------------------------------------------------------+ -------------------------- 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/mpifort --version GNU Fortran (Ubuntu 11.4.0-1ubuntu1~22.04) 11.4.0 Copyright (C) 2021 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 11.4.0-1ubuntu1~22.04) 11.4.0 Copyright (C) 2021 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) 2005-2022 NVIDIA Corporation Built on Wed_Sep_21_10:33:58_PDT_2022 Cuda compilation tools, release 11.8, V11.8.89 Build cuda_11.8.r11.8/compiler.31833905_0 =========== AR (psmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.38 Copyright (C) 2022 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 4.3 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2020 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 3.10.12 ----------------------- External Modules --------------------------------- WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available DBCSR Version: 2.7.0-rc1 (2024-03-13) ---------------------------- 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/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14 MPI exec: ['mpiexec', '--bind-to', 'none'] Smoke test: False Valgrind: False Keepalive: True Flag slow: False Debug: False ARCH: local_cuda VERSION: psmp Flags: omp,libint,fftw3,libxc,libgrpp,elpa,elpa_nvidia_gpu,parallel,scalapack,cosma,xsmm,dbcsr_acc,spglib,sirius,libvori,libbqb,offload_cuda,spla_gemm_offloading,libvdwxc,hdf5 ------------------------------------------------------------------------ Copying test files ... done Skipping UNIT/nequip_unittest because its requirements are not satisfied. Skipping TMC/regtest_ana_on_the_fly because its requirements are not satisfied. Skipping QS/regtest-pexsi because its requirements are not satisfied. Skipping QS/regtest-cusolver because its requirements are not satisfied. Skipping QS/regtest-dlaf 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. Skipping Fist/regtest-nequip because its requirements are not satisfied. Skipping Fist/regtest-allegro because its requirements are not satisfied. Skipping Fist/regtest-deepmd because its requirements are not satisfied. Launched 357 test directories and 6 worker... >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 0.02 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/UNIT/memory_utilities_unittest (1 of 357) done in 0.02 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 0.31 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/UNIT/parallel_rng_types_unittest (2 of 357) done in 0.31 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/UNIT/dbt_tas_unittest dbt_tas_unittest - OK ( 3.45 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/UNIT/dbt_tas_unittest (3 of 357) done in 3.45 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/UNIT/dbt_unittest dbt_unittest - OK ( 4.16 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/UNIT/dbt_unittest (4 of 357) done in 4.16 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 8.61 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/UNIT/libcp2k_unittest (5 of 357) done in 8.61 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-fftw-wisdom test_wisdom_export.inp -1.088792074 OK ( 4.24 sec) test_wisdom_import.inp -1.088792074 OK ( 2.17 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-fftw-wisdom (6 of 357) done in 6.42 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/UNIT/grid_unittest grid_unittest - OK ( 16.41 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/UNIT/grid_unittest (7 of 357) done in 16.41 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-water H2O-SPC-6x6x6.inp -2.625694849 OK ( 4.62 sec) H2O-SPCE-6x6x6.inp -2.788950628 OK ( 3.87 sec) H2O-TIP3P-6x6x6.inp -2.705344234 OK ( 2.77 sec) H2O-TIP3P_FLEXIBLE-6x6x6.inp -2.635732373 OK ( 3.04 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-water (8 of 357) done in 14.30 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-wfn-restart H2O-wfn-restart-check.inp -17.15216015 OK ( 3.98 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-wfn-restart (9 of 357) done in 3.98 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-as-3 h2_gpw_nostore_group2.inp -1.12622646 OK ( 5.68 sec) h2_gpw_nostore_group2.inp 4.08481739 OK ( 2.59 sec) h2_gpw_ht_group2.inp -1.12622646 OK ( 2.22 sec) h2_gpw_ht_group2.inp 4.08599253 OK ( 2.11 sec) h2_gpw_ht_nostore_group2.inp -1.12622646 OK ( 2.06 sec) h2_gpw_ht_nostore_group2.inp 4.08599253 OK ( 2.29 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-as-3 (10 of 357) done in 16.94 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ecp ICl_lanl2dz_gpw.inp -23.51591109 OK ( 7.69 sec) Rn_stuttgart_gapw.inp -25.63230481 OK ( 7.65 sec) SbH3_def2_gapw.inp -212.3576709 OK ( 8.98 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ecp (11 of 357) done in 24.33 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-as-2 h2_gpw_nostore.inp -1.12622646 OK ( 5.60 sec) h2_gpw_nostore.inp 4.08481739 OK ( 2.78 sec) h2_gpw_ht.inp -1.12622646 OK ( 2.71 sec) h2_gpw_ht.inp 4.08599253 OK ( 2.37 sec) h2_gpw_ht_nostore.inp -1.12622646 OK ( 2.86 sec) h2_gpw_ht_nostore.inp 4.08599253 OK ( 2.54 sec) h2_gpw_nostore_group.inp -1.12622646 OK ( 2.97 sec) h2_gpw_nostore_group.inp 4.08481739 OK ( 2.83 sec) h2_gpw_ht_group.inp -1.12622646 OK ( 2.39 sec) h2_gpw_ht_group.inp 4.08599253 OK ( 2.46 sec) h2_gpw_ht_nostore_group.inp -1.12622646 OK ( 2.78 sec) h2_gpw_ht_nostore_group.inp 4.08599253 OK ( 2.89 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-as-2 (12 of 357) done in 35.19 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ecp-2 ICl_lanl2dz_gpw.inp - OK ( 13.32 sec) Rn_stuttgart_gapw.inp 0.3564703767 OK ( 19.73 sec) SbH3_def2_gapw.inp -241.5959638 OK ( 19.97 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ecp-2 (13 of 357) done in 53.01 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-dcdft-hfx N2_t01.inp -19.83213121 OK ( 8.27 sec) N2_t02.inp -19.83386918 OK ( 8.95 sec) N2_t03.inp -19.8444975 OK ( 7.62 sec) N2_t04.inp -19.82880679 OK ( 16.06 sec) N2_t05.inp -19.83508043 OK ( 17.43 sec) N2_t06.inp -19.82621027 OK ( 15.20 sec) N2_t07.inp -19.82950951 OK ( 13.64 sec) N2_t08.inp -19.82952305 OK ( 14.29 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-dcdft-hfx (14 of 357) done in 101.45 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-sos-mp2-grad RI_laplace_MP2_H2O.inp -17.12959445 OK ( 31.56 sec) RI_laplace_MP2_H2O_degen.inp -17.12959374 OK ( 15.05 sec) RI_laplace_MP2_CH3.inp -7.093726402 OK ( 39.15 sec) RI_laplace_MP2_H2O_id.inp -17.12820765 OK ( 18.45 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-sos-mp2-grad (15 of 357) done in 104.21 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-rpa-grad RI_RPA_grad_MP2_H2O.inp -16.99461848 OK ( 36.58 sec) RI_RPA_grad_MP2_CH3.inp -7.515607385 OK ( 37.69 sec) RI_RPA_grad_MP2_H2O_HF_PBE.inp -17.05784303 OK ( 21.17 sec) RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp -17.06623283 OK ( 21.42 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-rpa-grad (16 of 357) done in 116.87 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ec-stress N2_t01.inp 32.64435668 OK ( 8.00 sec) N2_t02.inp 32.64505789 OK ( 5.14 sec) N2_t03.inp 32.58331509 OK ( 6.87 sec) N2_t04.inp 32.70269706 OK ( 4.78 sec) N2_t05.inp -499.9182642 OK ( 12.23 sec) N2_t06.inp -502.6118086 OK ( 12.04 sec) N2_t07.inp -509.7065619 OK ( 7.55 sec) N2_t08.inp -440.0202654 OK ( 5.30 sec) N2_t08b.inp -504.24343 OK ( 8.42 sec) N2_t09.inp -506.2002164 OK ( 9.86 sec) N2_t10.inp -439.5820902 OK ( 6.98 sec) N2_t11.inp -499.281768 OK ( 10.96 sec) N2_t12.inp -569.3682745 OK ( 18.10 sec) N2_t13.inp -568.6938952 OK ( 17.46 sec) N2_t14.inp -569.2088322 OK ( 15.42 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ec-stress (17 of 357) done in 149.09 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-dcdft-stress N2_t01.inp 32.78410137 OK ( 7.90 sec) N2_t02.inp 32.79152051 OK ( 6.47 sec) N2_t03.inp 32.72614346 OK ( 6.70 sec) N2_t04.inp 32.79152051 OK ( 5.85 sec) N2_t05.inp 27.69731451 OK ( 8.17 sec) N2_t06.inp -502.5303313 OK ( 9.13 sec) N2_t07.inp -503.3707601 OK ( 8.05 sec) N2_t08.inp -502.5249325 OK ( 10.70 sec) N2_t09.inp 68.7212874 OK ( 9.96 sec) N2_t10.inp 69.0331362 OK ( 12.11 sec) N2_t11.inp -460.7465488 OK ( 6.34 sec) N2_t12.inp -460.7641134 OK ( 6.29 sec) N2_t13.inp -497.8537942 OK ( 10.76 sec) N2_t14.inp -497.8538212 OK ( 12.68 sec) N2_t15.inp -498.1203985 OK ( 15.74 sec) N2_t16.inp -498.1203975 OK ( 15.90 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-dcdft-stress (18 of 357) done in 152.76 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-dcdft-force N2_t01.inp -19.81197882 OK ( 9.36 sec) N2_t02.inp -19.91899995 OK ( 8.58 sec) N2_t03.inp -19.81087922 OK ( 6.84 sec) N2_t04.inp -19.91950765 OK ( 7.13 sec) N2_t05.inp -19.59707262 OK ( 10.20 sec) N2_t06.inp -19.79453105 OK ( 10.17 sec) N2_t07.inp -19.51844525 OK ( 7.89 sec) N2_t08.inp -19.7947746 OK ( 8.83 sec) N2_t09.inp -19.91097456 OK ( 7.48 sec) N2_t10.inp -19.91089402 OK ( 7.19 sec) N2_t11.inp -19.80703852 OK ( 8.87 sec) N2_t12.inp -19.80703802 OK ( 8.21 sec) N2_t13.inp -19.89045434 OK ( 12.23 sec) N2_t14.inp -19.8904688 OK ( 10.82 sec) N2_t15.inp -19.89446265 OK ( 12.42 sec) N2_t16.inp -19.89447305 OK ( 13.72 sec) N2_t17.inp -19.91707339 OK ( 4.96 sec) N2_t18.inp -19.91707344 OK ( 4.85 sec) dipole.inp - OK ( 9.08 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-dcdft-force (19 of 357) done in 168.83 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.14569122 OK ( 13.87 sec) RI_RPA_H2O_overlap_metric.inp -17.14553885 OK ( 6.13 sec) RI_RPA_CH3.inp -7.415612316 OK ( 17.00 sec) RI_RPA_H2O_SYRK.inp -17.14569122 OK ( 5.49 sec) RI_RPA_minimax_H_atom.inp -0.5101229015 OK ( 4.96 sec) RI_RPA_H2O_minimax.inp -17.14569126 OK ( 6.93 sec) RI_RPA_H2O_PBE0.inp -17.12286363 OK ( 5.91 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.12521782 OK ( 13.77 sec) RI_RPA_H2O_Obara_Saika.inp -17.16020446 OK ( 3.45 sec) RI_RPA_H2O_svd.inp -17.14569122 OK ( 5.96 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.14553012 OK ( 5.22 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-rpa (20 of 357) done in 88.69 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-double-hybrid-stress-numer-laplace H2O_br89_mp2_numer.inp 25.5423995 OK ( 14.62 sec) CH3_br89_mp2_numer.inp -2.036081343 OK ( 15.70 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-double-hybrid-stress-numer-laplace (21 of 357) done in 30.32 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-grad-solvers H2O_grad_cg.inp -16.99004984 OK ( 25.45 sec) H2O_grad_sd.inp -16.99004943 OK ( 13.30 sec) H2O_grad_pr.inp -16.9900491 OK ( 14.54 sec) H2O_grad_richardson.inp -16.99005082 OK ( 14.39 sec) H2O_grad_cg_enforce.inp -16.99004984 OK ( 18.47 sec) H2O_grad_cg_recalc.inp -16.99004945 OK ( 16.57 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-grad-solvers (22 of 357) done in 102.71 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-double-hybrid-grad-laplace H2O_br89_mp2.inp -17.15257683 OK ( 23.84 sec) CH_br89_mp2.inp -6.993666589 OK ( 33.70 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-double-hybrid-grad-laplace (23 of 357) done in 57.54 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ec-meta N2_pade_tpss.inp -19.52954681 OK ( 9.72 sec) N2_tpss_pade.inp -19.79549239 OK ( 6.78 sec) N2_pade_br89.inp -19.51904404 OK ( 4.18 sec) N2_br89_pade.inp -19.79537031 OK ( 10.48 sec) N2_pade_tpss_stress.inp -501.9698655 OK ( 7.06 sec) N2_tpss_pade_stress.inp -502.6524013 OK ( 8.26 sec) N2_pade_br89_stress.inp -503.2732521 OK ( 8.29 sec) N2_br89_pade_stress.inp -502.5432922 OK ( 10.27 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ec-meta (24 of 357) done in 65.04 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-double-hybrid-stress-numer-meta H2O_tpss_mp2_numer.inp 25.48475769 OK ( 12.83 sec) CH3_tpss_mp2_numer.inp -1.978803939 OK ( 14.51 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-double-hybrid-stress-numer-meta (25 of 357) done in 27.34 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rpa-cubic-scaling-2 H2O_md.inp - RUNTIME FAIL ( 10.28 sec) H2O_md_periodic.inp - RUNTIME FAIL ( 13.43 sec) H2O_dh_admm.inp - RUNTIME FAIL ( 17.24 sec) H2O_dh_meta.inp - RUNTIME FAIL ( 12.51 sec) H2O_dh_stress.inp - RUNTIME FAIL ( 24.82 sec) CH3_md_admm.inp - RUNTIME FAIL ( 20.47 sec) CH3_md_periodic.inp - RUNTIME FAIL ( 16.22 sec) H2O_added_mos.inp - RUNTIME FAIL ( 13.79 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rpa-cubic-scaling-2 (26 of 357) done in 128.76 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp - RUNTIME FAIL ( 13.04 sec) Cubic_RPA_H2O_check_filtering.inp - RUNTIME FAIL ( 12.29 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932 OK ( 5.48 sec) Cubic_RPA_CH3.inp - RUNTIME FAIL ( 15.99 sec) Cubic_RPA_H2O_standard_svd.inp - RUNTIME FAIL ( 14.32 sec) RPA_kpoints_H2O.inp -17.38389008 OK ( 6.88 sec) RPA_kpoints_H2O_batched.inp -17.38389011 OK ( 13.40 sec) Cubic_RPA_H2O_admm.inp - RUNTIME FAIL ( 18.67 sec) Cubic_RPA_CH3_ri-hfx.inp - RUNTIME FAIL ( 17.77 sec) Cubic_RPA_H2O_ri-hfx.inp - RUNTIME FAIL ( 13.33 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rpa-cubic-scaling (27 of 357) done in 131.18 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-double-hybrid-stress-meta H2O_tpss_mp2_an.inp 25.48691942 OK ( 12.11 sec) CH3_tpss_mp2_an.inp -2.548305506 OK ( 15.37 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-double-hybrid-stress-meta (28 of 357) done in 27.48 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-double-hybrid-grad-numer-meta H2O_tpss_mp2.inp -17.15988541 OK ( 23.47 sec) CH_tpss_mp2.inp -7.570243542 OK ( 40.91 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-double-hybrid-grad-numer-meta (29 of 357) done in 64.38 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-double-hybrid-grad-meta H2O_tpss_mp2.inp -17.1599027 OK ( 23.20 sec) CH_tpss_mp2.inp -7.008734724 OK ( 29.68 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-double-hybrid-grad-meta (30 of 357) done in 52.88 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-loc_powf run.inp 94.87436555 OK ( 44.12 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-loc_powf (31 of 357) done in 44.12 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-grad-2 O2_dyn.inp -31.51914825 OK ( 24.28 sec) O2_dyn_mme.inp 0.50585576 OK ( 30.63 sec) CH_dyn_screen.inp -5.700357833 OK ( 38.61 sec) CH_dyn_screen_single_group.inp -5.700357833 OK ( 33.55 sec) MOM_MP2_geoopt.inp -13.96941491 OK ( 31.31 sec) H2O_MD_mme.inp -17.05680758 OK ( 32.97 sec) O2_dyn_ri-hfx.inp -31.51851136 OK ( 23.81 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-grad-2 (32 of 357) done in 215.17 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-admm-libxc H2O-BP-PBEX.inp -17.17292555 OK ( 17.43 sec) H2O-BP-OPTX.inp -17.17308288 OK ( 9.37 sec) H2O-BP-BECKEX.inp -17.17219212 OK ( 5.49 sec) H2O-BP-Coul.inp -17.17292555 OK ( 5.73 sec) H2O-BP-sr.inp -16.71207469 OK ( 6.59 sec) H2O-BP-lr.inp -16.68987157 OK ( 4.86 sec) H2O-BP-cl.inp -17.63507875 OK ( 4.64 sec) H2O-BP-cl-trunc.inp -17.62988499 OK ( 8.09 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-admm-libxc (33 of 357) done in 62.20 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp 12.13397209 OK ( 32.97 sec) CH_grad_admm_numerical.inp -12.59616152 OK ( 35.80 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-admm-stress-numer (34 of 357) done in 68.77 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp -0.5900564473 OK ( 12.56 sec) CH3_pbe_mp2_an.inp -2.463590863 OK ( 13.17 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-double-hybrid-stress-numer (35 of 357) done in 25.72 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp -17.49878265 OK ( 25.04 sec) CH_pbe_mp2.inp -7.566477297 OK ( 29.23 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-double-hybrid-grad-numer (36 of 357) done in 54.27 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp -0.09704622634 OK ( 14.39 sec) opt_basis_O_auto_gen.inp -0.09700205283 OK ( 6.86 sec) opt_basis_O_num_func.inp -0.09706588116 OK ( 6.58 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-mp2-opt (37 of 357) done in 27.83 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp -5.868029411 OK ( 41.98 sec) H2O_grad_admm_default.inp -17.00479534 OK ( 28.01 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-admm-grad-numer (38 of 357) done in 69.99 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -0.5900571638 OK ( 12.84 sec) CH3_pbe_mp2_an.inp -2.463590863 OK ( 17.10 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-double-hybrid-stress (39 of 357) done in 29.94 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp -9.326289504 OK ( 20.44 sec) CH_mp2_lr.inp -5.781205235 OK ( 27.39 sec) H2O_mp2_lr_Coulomb_metric.inp -9.325423249 OK ( 10.04 sec) H2O_mp2_mix_cl.inp -8.270720301 OK ( 11.37 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-lr-stress (40 of 357) done in 69.24 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp -8.793818495 OK ( 21.53 sec) CH_stress_admm_none.inp -3.609437387 OK ( 33.20 sec) H2O_stress_admm.inp -9.357451468 OK ( 13.27 sec) CH_stress_admm.inp -3.524528098 OK ( 12.92 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-admm-stress (41 of 357) done in 80.92 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp -16.92805948 OK ( 22.89 sec) H2O_mp2_lr_mme.inp -16.85268803 OK ( 11.85 sec) CH_mp2_lr.inp -7.102752881 OK ( 34.83 sec) H2O_mp2_lr_Coulomb_metric.inp - OK ( 13.98 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-lr-grad (42 of 357) done in 83.56 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.49878265 OK ( 21.14 sec) CH_pbe_mp2.inp -7.494305861 OK ( 37.46 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-double-hybrid-grad (43 of 357) done in 58.60 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rma H2O-32-dftb-ls-2_mult.inp -32.57418728 OK ( 7.90 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 1.57 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 9.80 sec) H2O-OT-ASPC-1_clusters.inp -17.13993295 OK ( 9.66 sec) H2-big-nimages.inp -27.80842206 OK ( 1.78 sec) H2-big-nimages_clusters.inp -27.80842206 OK ( 2.16 sec) H2O_grad_gpw.inp -16.99004945 OK ( 26.67 sec) H2O-6.inp -17.14603642 OK ( 3.67 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rma (44 of 357) done in 63.21 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp -16.85941996 OK ( 28.32 sec) CH_grad_admm_none.inp -5.846828413 OK ( 46.65 sec) H2O_grad_admm.inp -16.87977269 OK ( 21.29 sec) CH_grad_admm.inp -5.847427828 OK ( 17.77 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-admm-grad (45 of 357) done in 114.03 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-block H2O_block_mp2.inp -17.18255771 OK ( 15.81 sec) CH3_block_mp2.inp -7.284101371 OK ( 17.18 sec) H2O_block_lr.inp -16.85061087 OK ( 9.57 sec) H2O_block_rpa.inp -17.14569122 OK ( 8.22 sec) H2O_block_mp2_grad.inp -16.99004945 OK ( 33.30 sec) H2O_block_sos_mp2_grad.inp -17.12960093 OK ( 24.65 sec) H2O_block_rpa_grad.inp -17.50431504 OK ( 16.59 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-block (46 of 357) done in 125.31 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/LIBTEST/libvori test_01.inp - OK ( 22.09 sec) test_02.inp - OK ( 21.03 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/LIBTEST/libvori (47 of 357) done in 43.12 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hfx-ri-2 CH-hfx-ri-rho.inp -38.26474359 OK ( 17.08 sec) CH-hfx-ri-mo.inp -38.26766414 OK ( 26.07 sec) Ne-hfx-pbc-metric-rho.inp - RUNTIME FAIL ( 7.60 sec) Ne-hfx-pbc-metric-mo.inp - RUNTIME FAIL ( 8.23 sec) CH3-b3lyp-ADMM.inp -7.347189043 OK ( 17.81 sec) H2O-pbe0-stress-truncated.inp 1.105781487 OK ( 15.31 sec) H2O-hfx-stress-identity.inp 0.789429744 OK ( 6.34 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hfx-ri-2 (48 of 357) done in 98.44 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/LIBTEST/libbqb test_01.inp - OK ( 39.04 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/LIBTEST/libbqb (49 of 357) done in 39.04 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rma-3D H2O-32-dftb-ls-2_mult.inp -32.57418728 OK ( 6.51 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 1.15 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 9.86 sec) H2-big-nimages.inp -27.80842206 OK ( 1.32 sec) H2O_grad_gpw.inp -16.99004945 OK ( 20.48 sec) H2O-6.inp -17.14603642 OK ( 3.09 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rma-3D (50 of 357) done in 42.41 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 3.21 sec) TMC_ana_density.inp 0.139659294 OK ( 3.27 sec) TMC_ana_G_R.inp 0.005121194206 OK ( 3.24 sec) TMC_ana_dip_cl.inp - OK ( 3.10 sec) TMC_ana_deviation.inp 0.7681257138 OK ( 3.16 sec) TMC_ana_all.inp 0.7681257138 OK ( 3.75 sec) TMC_ana_extend_trajectory.inp - OK ( 3.47 sec) TMC_ana_restart.inp 0.7576606992 OK ( 3.25 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/TMC/regtest_ana_post_proc (51 of 357) done in 26.46 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 7.18 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 9.25 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-corr_dipm (52 of 357) done in 16.43 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/TMC/regtest TMC_walltime.inp 0.7113671193 OK ( 5.44 sec) TMC_1pot_H2ONH4.inp 0.2032876892 OK ( 3.25 sec) TMC_prot_reorder.inp 4.776191085 OK ( 4.19 sec) TMC_atom_swap_test.inp 0.8489590588 OK ( 3.55 sec) TMC_PT.inp 0.5502905115 OK ( 3.21 sec) TMC_NPT.inp 4.418352709 OK ( 3.02 sec) TMC_NPT_2pot.inp 4.768287629 OK ( 3.63 sec) TMC_NPT_2pot_2.inp 4.765842616 OK ( 3.90 sec) TMC_NPT_2pot_PT.inp 4.785570832 OK ( 3.73 sec) TMC_sub_box.inp - OK ( 3.66 sec) TMC_test_restart_0.inp 0.5647552594 OK ( 3.27 sec) TMC_test_restart_1.inp 0.5521805034 OK ( 4.28 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/TMC/regtest (53 of 357) done in 45.12 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254 OK ( 3.55 sec) simple_non-ortho_grid_validate.inp -18.04976254 OK ( 0.45 sec) simple_non-ortho_grid_ref.inp -18.04976254 OK ( 0.45 sec) simple_non-ortho_grid_cpu.inp -18.04976254 OK ( 0.37 sec) simple_non-ortho_grid_dgemm.inp -18.05635371 OK ( 0.40 sec) simple_ortho_grid_auto.inp -21.04944231 OK ( 1.57 sec) simple_ortho_grid_validate.inp -21.04944231 OK ( 0.87 sec) simple_ortho_grid_ref.inp -21.04944231 OK ( 0.67 sec) simple_ortho_grid_cpu.inp -21.04944231 OK ( 0.63 sec) simple_ortho_grid_dgemm.inp -21.04944232 OK ( 0.83 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472 OK ( 7.27 sec) H2O-1_non-ortho_grid_cpu.inp -17.17857472 OK ( 4.16 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857473 OK ( 4.28 sec) H2O-1_ortho_grid_auto.inp -17.17857476 OK ( 4.06 sec) H2O-1_ortho_grid_cpu.inp -17.17857476 OK ( 2.98 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476 OK ( 4.14 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-grid (54 of 357) done in 36.67 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.337744307 OK ( 15.86 sec) H2O-rsLDAlrMP2.inp -17.1388441 OK ( 6.78 sec) H2O-B2P3LYP.inp -17.03098229 OK ( 4.01 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rs-dhft (55 of 357) done in 26.65 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp - RUNTIME FAIL ( 12.86 sec) H2O-sos-mp2-lr.inp -16.861067 OK ( 12.62 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-sos-mp2-lr (56 of 357) done in 25.48 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.04957937 OK ( 8.22 sec) H2O-mp2-gpw-lr.inp -16.9640689 OK ( 9.12 sec) H2O-ri-mp2-lr.inp -16.86182188 OK ( 5.60 sec) H2O-ri-mp2-lr-mme.inp -16.85617941 OK ( 3.60 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-lr (57 of 357) done in 26.55 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.84782896 OK ( 12.55 sec) H2O-ri-rpa-lr-mme.inp -16.85102188 OK ( 3.37 sec) H2O-rpa-axk-lr.inp -16.82592832 OK ( 5.02 sec) H2O-rpa-cubic-lr.inp - RUNTIME FAIL ( 11.14 sec) H2O-rpa-cubic-lr-mme.inp - RUNTIME FAIL ( 9.74 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rpa-lr (58 of 357) done in 41.81 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-negf li_chain.inp - OK ( 21.61 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-negf (59 of 357) done in 21.61 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-negf-fft li_chain_kp.inp - OK ( 31.12 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-negf-fft (60 of 357) done in 31.12 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -0.9857597201 OK ( 11.10 sec) Cubic_RPA_RSE_H2.inp -1.169521791 OK ( 3.10 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-rpa-rse (61 of 357) done in 14.19 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-cdft-hirshfeld-3 HeH-noconstraint.inp 0.1450972684 OK ( 3.78 sec) HeH-cdft-1.inp 0.1552195047 OK ( 1.79 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-cdft-hirshfeld-3 (62 of 357) done in 5.57 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-rpa-exchange RPA_AXK_H2O.inp -17.16062021 OK ( 10.47 sec) RPA_AXK_H2O_svd.inp -17.16062021 OK ( 2.45 sec) RPA_AXK_H2O_hfx.inp -17.12200175 OK ( 11.05 sec) RPA_SOSEX_H2O.inp -17.13212918 OK ( 2.31 sec) RPA_AXK_CH3.inp -7.17769378 OK ( 13.56 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-rpa-exchange (63 of 357) done in 39.84 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.010674466 OK ( 5.29 sec) He+-noconstraint.inp -2.050079345 OK ( 0.76 sec) H-noconstraint.inp -0.4573446578 OK ( 0.81 sec) HeH-cdft-1.inp 1.135281643 OK ( 0.52 sec) HeH-cdft-2.inp 1.681172869 OK ( 0.65 sec) HeH-cdft-3.inp 1.197176183 OK ( 0.67 sec) HeH-cdft-4.inp 1.567706386 OK ( 0.70 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-cdft-hirshfeld (64 of 357) done in 9.40 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.010674466 OK ( 4.44 sec) HeH-cdft-state-1.inp 0.1610583372 OK ( 1.81 sec) HeH-cdft-state-2.inp 1.84971097 OK ( 2.99 sec) HeH-mixed-cdft-1.inp 204.3571383 OK ( 1.44 sec) HeH-mixed-cdft-2.inp 154.1498191 OK ( 1.01 sec) HeH-mixed-cdft-3.inp -2.804776098 OK ( 0.69 sec) HeH-mixed-cdft-8.inp 204.3571383 OK ( 0.40 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-cdft-hirshfeld-2 (65 of 357) done in 12.79 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 15.76 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 5.57 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 20.61 sec) O2-HF-uks.inp 524.866496 OK ( 11.44 sec) CH3F-PBEh-admm-pseudo.inp 680.050621 OK ( 18.42 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 6.19 sec) Ne-pbc-truncated.inp 919.922795 OK ( 3.17 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 21.53 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 8.40 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gw2x (66 of 357) done in 111.08 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.348578849 OK ( 17.51 sec) CH3-BP-MO_NO_DIAG.inp -7.348578849 OK ( 6.49 sec) CH3-BP-CAUCHY.inp -7.348578849 OK ( 6.12 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244368 OK ( 6.96 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.5056052759 OK ( 6.64 sec) H2O-ADMMP-OPTX.inp -16.84585714 OK ( 6.89 sec) O2-triplet-ADMMS.inp -31.31453545 OK ( 21.76 sec) MD-1.inp -8.052122225 OK ( 15.80 sec) H2-geo-ALL.inp -1.155603004 OK ( 14.59 sec) MD-2-ALL.inp -8.053185719 OK ( 16.78 sec) H2-geo-XC.inp -1.152015742 OK ( 12.74 sec) H2O-ADMMP-XC.inp -16.85600729 OK ( 3.21 sec) H2O-admm-emd.inp -16.76067354 OK ( 14.27 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-admm-gapw (67 of 357) done in 149.76 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.87501 OK ( 4.66 sec) Ne-LDA-e_range.inp 829.640328 OK ( 3.99 sec) H2O-B3LYP-full.inp 519.822873 OK ( 12.24 sec) H2O-B3LYP-full-restart.inp - OK ( 1.30 sec) H2O-projection-mo.inp - OK ( 16.74 sec) H2O-projection-mo-emd.inp - OK ( 16.57 sec) CO-PBE0.inp 519.471902 OK ( 7.57 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 14.38 sec) H2O-32-ot_solver.inp 500.422869 OK ( 31.39 sec) Ne-pbc-truncated.inp 890.773794 OK ( 4.92 sec) Ne-pbc-truncated-tc_metric.inp 890.78082 OK ( 3.64 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 2.39 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 3.06 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 3.11 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 27.15 sec) CH3-PBE-uks.inp 265.242788 OK ( 15.12 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 3.72 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 4.78 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-xastdp (68 of 357) done in 176.71 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.600232 OK ( 7.35 sec) H2O_tddfpt-t-1.inp 0.289055 OK ( 1.20 sec) NO_tddfpt-s-1.inp 0.335486 OK ( 9.92 sec) NO_tddfpt-t-1.inp 0.342419 OK ( 5.65 sec) H2O_tddfpt-s-2.inp 0.54339 OK ( 1.59 sec) H2O_tddfpt-t-2.inp 0.548605 OK ( 1.79 sec) NO_tddfpt-t-2.inp 0.358683 OK ( 5.52 sec) H2O_tddfpt-s-3.inp 0.54339 OK ( 1.64 sec) H2O_tddfpt-t-3.inp 0.57903 OK ( 1.44 sec) NO_tddfpt-s-3.inp 0.350929 OK ( 3.61 sec) NO_tddfpt-t-3.inp 0.358683 OK ( 5.06 sec) H2O_tddfpt_NTO.inp 0.542432 OK ( 7.42 sec) H2O_tddfpt_NTO_slist.inp 0.542432 OK ( 3.28 sec) H2O_tddfpt_NTO_restart.inp 0.542432 OK ( 2.33 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt (69 of 357) done in 57.78 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gapw_xc CO.inp -21.82227245 OK ( 8.09 sec) Be_GAPW_XC.inp -14.0421983 OK ( 7.77 sec) c8_gapw_xc.inp -44.14346557 OK ( 12.31 sec) c8_pmix_gapw_xc.inp -44.86126204 OK ( 15.23 sec) H2O_allnopaw.inp -17.12295203 OK ( 13.25 sec) h2o_dist.inp -17.1054542 OK ( 7.48 sec) H2O-gapw-xc.inp -17.16011166 OK ( 8.08 sec) H2O-gapw_xc-gth.inp -17.16004268 OK ( 8.53 sec) H2O-gapw-gth-pvh.inp -17.16011166 OK ( 7.65 sec) H2O_Hnopaw_pp.inp -14.68017866 OK ( 10.28 sec) H2O_Onopaw_gop.inp -17.10812477 OK ( 13.82 sec) H2O_Onopaw.inp -17.10649913 OK ( 12.34 sec) H2O_uniform_efield_GAPW.inp -17.16886463 OK ( 8.59 sec) H2S-gapw-gop.inp -11.25677948 OK ( 9.78 sec) H2S-gapw-gop-ot.inp -11.25781831 OK ( 12.40 sec) H2S-gapw.inp -11.26889654 OK ( 6.52 sec) H2S-gapw-ot.inp -11.03322843 OK ( 10.78 sec) He2-all.inp -5.046943276 OK ( 11.98 sec) He2-all-md.inp -5.05329396 OK ( 16.95 sec) HF_all_voronoi.inp -24.54186566 OK ( 14.16 sec) HF_gapw_TPSS.inp -24.90253989 OK ( 12.78 sec) HF_voronoi.inp -24.76676883 OK ( 16.89 sec) H_hf_gapw_forcepaw.inp -0.4245055697 OK ( 5.85 sec) H_hf_gapw_nopaw_full.inp -0.4245055697 OK ( 6.51 sec) H_hf_gapw_nopaw.inp -0.4245055697 OK ( 6.23 sec) Na_atom.inp -45.82990213 OK ( 12.17 sec) H2O_constant_extpot_GAPW.inp -17.16874448 OK ( 8.15 sec) H2O_gpw_full_gapw.inp -17.10712932 OK ( 16.88 sec) H2O_gpw.inp -17.10712932 OK ( 15.83 sec) Li-ROKS.inp -6.955858204 OK ( 7.59 sec) NO2-ROKS.inp -41.76059266 OK ( 11.86 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gapw_xc (70 of 357) done in 336.75 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-pod helium-pbe-3A.inp -5.073245962 OK ( 10.21 sec) helium-pbe-4A.inp -5.080595413 OK ( 7.94 sec) helium-pbe-5A.inp -5.082976664 OK ( 5.14 sec) ethylene-pbe-4A.inp -26.56120429 OK ( 17.77 sec) furane-pbe-4A.inp -80.83277823 OK ( 30.55 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-pod (71 of 357) done in 71.62 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/SIRIUS/regtest-1 Au.inp -147.2278923 OK ( 25.47 sec) Fe.inp -253.6686963 OK ( 19.01 sec) Fe_dos.inp -253.6686963 OK ( 18.71 sec) He-full-potential.inp -2.835107804 OK ( 21.06 sec) SrVO.inp -156.3871289 OK ( 16.10 sec) LiF.inp -36.65852949 OK ( 6.25 sec) N2.inp -16.57213768 OK ( 12.27 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/SIRIUS/regtest-1 (72 of 357) done in 118.87 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-gapw H2O_GAPW_1.inp 0.543793 OK ( 10.22 sec) H2O_GAPW_2.inp 0.586179 OK ( 6.63 sec) H2O_GAPW_3.inp 0.590838 OK ( 10.54 sec) H2O_GAPW_4.inp 0.619386 OK ( 12.33 sec) H2O_GAPW_XC_1.inp 0.619451 OK ( 9.72 sec) H2O_GAPW_XC_2.inp 0.812642 OK ( 10.07 sec) H2O_GAPW_XC_3.inp 0.845166 OK ( 8.61 sec) H2O_GAPW_1_triplet.inp 0.504851 OK ( 5.24 sec) Ne_GAPW_triplet.inp 1.6697 OK ( 8.04 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-gapw (73 of 357) done in 81.38 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-admm h2o_a01.inp -17.2400577 OK ( 25.05 sec) h2o_a02.inp -17.13768749 OK ( 24.27 sec) h2o_a03.inp -17.20803957 OK ( 24.55 sec) h2o_a04.inp -17.08536849 OK ( 15.81 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-admm (74 of 357) done in 89.68 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-debug-1 h2o_dipole.inp 0.9089276367 OK ( 21.12 sec) h2o_polar.inp 16.63476914 OK ( 15.55 sec) h2o_pdip.inp 0.9610185618 OK ( 15.38 sec) h2o_periodic.inp 13.97414407 OK ( 16.52 sec) h2o_gga.inp 16.51424715 OK ( 21.65 sec) h2o_gapw.inp 17.06084534 OK ( 14.54 sec) h2o_gapw_xc.inp 17.06560589 OK ( 15.62 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-debug-1 (75 of 357) done in 120.38 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-embed H2O_H2_pbe.inp -18.32163639 OK ( 28.13 sec) H2O_H2_pbe_mp2.inp -18.31785125 OK ( 36.89 sec) H2O_H2_pbe_rpa_restart.inp -18.36108568 OK ( 12.33 sec) H2_H4_pbe_pbe0_const_pot.inp -2.07842841 OK ( 17.90 sec) H_H_pbe_pbe0_triplet.inp -0.9402972347 OK ( 12.24 sec) H_H_pbe_pbe0_triplet_restart.inp -0.9402972346 OK ( 10.82 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185 OK ( 20.58 sec) H2O_H2_pbe_grid.inp -18.32462498 OK ( 16.82 sec) H_H_pbe_pbe0_triplet_grid.inp -0.9402882654 OK ( 9.26 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.9402882654 OK ( 8.68 sec) H_H_given_embed.inp -0.4908067895 OK ( 2.91 sec) H2O_H2_pbe_baerends_uks.inp -18.32467602 OK ( 25.78 sec) H2O_H2_pbe_FAB.inp -18.38265854 OK ( 20.28 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-embed (76 of 357) done in 222.62 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-debug-2 h2o_lri.inp 22.21656126 OK ( 28.45 sec) h2o_pade_fd.inp 16.83333632 OK ( 28.80 sec) h2o_hfx.inp 10.69901972 OK ( 12.89 sec) h2o_hfx_admm.inp 15.32510905 OK ( 16.69 sec) h2o_admm_gapw.inp 10.85719649 OK ( 17.24 sec) h2o_admm_x.inp 10.87904453 OK ( 12.98 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-debug-2 (77 of 357) done in 117.06 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-debug-3 h2o_pbe0.inp 0.4119019637 OK ( 15.72 sec) h2o_pbe0_admm.inp 0.4263691899 OK ( 10.94 sec) h2o_HSE06.inp 0.4362638654 OK ( 13.08 sec) h2o_HSE06_admm.inp 0.3816884589 OK ( 16.74 sec) h2o_pbe0TC.inp 0.4301922613 OK ( 8.43 sec) h2o_pbe0TC_admm.inp 0.3903946649 OK ( 5.76 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-debug-3 (78 of 357) done in 70.67 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-debug-4 h2o_dip01.inp -0.150643971 OK ( 20.07 sec) h2o_dip02.inp 0.1490383186 OK ( 5.46 sec) h2o_dip03.inp 0.1490383203 OK ( 3.35 sec) h2o_dip04.inp 0.1278917241 OK ( 5.82 sec) h2o_dip05.inp 0.08046314084 OK ( 6.43 sec) h2o_dip06a.inp 0.09406754787 OK ( 17.35 sec) h2o_dip06.inp 0.1132629666 OK ( 9.66 sec) h2o_dip07.inp 0.1712863223 OK ( 5.72 sec) h2o_dip08.inp 0.150416155 OK ( 4.89 sec) h2o_dip09.inp 0.1010812667 OK ( 8.45 sec) h2o_dip10.inp 0.1506442669 OK ( 10.24 sec) h2o_dip11.inp 0.08046596943 OK ( 13.62 sec) h2o_dip11b.inp 0.1046783639 OK ( 12.49 sec) h2o_dip12.inp 0.379667325 OK ( 19.58 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-debug-4 (79 of 357) done in 143.13 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-stda-force h2o_f01.inp -17.04837835 OK ( 27.78 sec) h2o_f02.inp -17.10271326 OK ( 16.23 sec) h2o_f03.inp -17.00411158 OK ( 13.82 sec) h2o_f04.inp -17.04707452 OK ( 10.12 sec) h2o_f05.inp -17.24250916 OK ( 10.12 sec) h2o_f06.inp -17.24250916 OK ( 8.71 sec) h2o_f07.inp -17.23463664 OK ( 13.75 sec) h2o_f08a.inp -17.23033099 OK ( 17.38 sec) h2o_f08b.inp -17.23207214 OK ( 14.34 sec) CH2O_stda-xtb-s_virtual_shift.inp 0.0779158 OK ( 11.42 sec) water_xTB_virtual_shift.inp 0.236164 OK ( 21.59 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-stda-force (80 of 357) done in 165.24 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-force-gapw h2o_f01_coulomb_only.inp 1.01128 OK ( 12.34 sec) h2o_f01_pbe_gapwxc.inp 0.138361 OK ( 16.71 sec) h2o_f01_pbe.inp 0.14115 OK ( 10.60 sec) h2o_f02_coulomb_only.inp 0.202091 OK ( 10.13 sec) h2o_t01.inp - OK ( 9.47 sec) h2o_t02.inp - OK ( 13.39 sec) h2o_t03.inp - OK ( 15.86 sec) h2o_t04.inp - OK ( 22.65 sec) h2o_t05.inp - OK ( 15.00 sec) h2o_t06.inp - OK ( 13.63 sec) h2o_t07.inp - OK ( 21.57 sec) h2o_t08.inp - OK ( 21.60 sec) h2o_t09.inp - OK ( 11.21 sec) h2o_t10.inp - OK ( 12.96 sec) h2o_t11.inp - OK ( 14.70 sec) h2o_t12.inp - OK ( 14.76 sec) bnt1.inp - OK ( 16.03 sec) bnt2.inp - OK ( 8.82 sec) bnt3.inp - OK ( 8.68 sec) ft1.inp - OK ( 32.29 sec) ft2.inp - OK ( 18.29 sec) ft3.inp - OK ( 23.10 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-force-gapw (81 of 357) done in 343.80 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-stda-force-2 h2o_f09.inp -17.04837819 OK ( 25.79 sec) h2o_f10.inp -16.66860074 OK ( 19.47 sec) h2o_f10b.inp -17.00363265 OK ( 11.39 sec) h2o_f10c.inp -17.1129058 OK ( 21.28 sec) h2o_f11.inp -17.23630838 OK ( 29.05 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-stda-force-2 (82 of 357) done in 106.97 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-stda-force-4 h2o_v01.inp 402.001461 OK ( 63.10 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-stda-force-4 (83 of 357) done in 63.10 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-debug-6 h2o_check1.inp 0.9089276367 OK ( 13.08 sec) h2o_check2.inp 5.8e-07 OK ( 8.21 sec) h2o_dip40.inp - OK ( 16.71 sec) h2o_dip41.inp - OK ( 11.05 sec) h2o_dip42.inp - OK ( 10.98 sec) h2o_dip43.inp - OK ( 21.44 sec) ch2o_dip44.inp - OK ( 29.77 sec) ch2o_dip45.inp - OK ( 9.68 sec) ch2o_dip46.inp - OK ( 20.97 sec) ch2o_dip47.inp - OK ( 18.12 sec) h2o_xc_dip40.inp - OK ( 9.53 sec) h2o_xc_dip41.inp - OK ( 13.12 sec) h2o_xc_dip42.inp - OK ( 9.90 sec) h2o_xc_dip43.inp - OK ( 16.19 sec) ch2o_xc_dip44.inp - OK ( 11.54 sec) ch2o_xc_dip45.inp - OK ( 21.57 sec) ch2o_xc_dip46.inp - OK ( 32.55 sec) ch2o_xc_dip47.inp - OK ( 17.72 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-debug-6 (84 of 357) done in 292.13 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-debug-5 h2o_dip12.inp 0.1975508922 OK ( 14.01 sec) h2o_dip13.inp 0.1490383186 OK ( 5.37 sec) h2o_dip13b.inp 0.1516718316 OK ( 7.31 sec) h2o_dip13c.inp 0.1686271948 OK ( 9.60 sec) h2o_dip14.inp 0.8157458231 OK ( 25.46 sec) h2o_dip15.inp 0.1769969799 OK ( 9.47 sec) h2o_dip15b.inp 0.1532607085 OK ( 12.21 sec) h2o_dip16.inp 0.1571280933 OK ( 5.97 sec) h2o_dip16b.inp 0.1312796511 OK ( 9.22 sec) h2o_dip17.inp 0.1057790503 OK ( 6.67 sec) h2o_dip18.inp 0.1642328389 OK ( 5.89 sec) h2o_dip19.inp 0.1320112225 OK ( 12.56 sec) h2o_dip20.inp 0.2606203972 OK ( 8.98 sec) h2o_dip21.inp 0.176823912 OK ( 5.17 sec) h2o_dip22.inp 0.1352091642 OK ( 6.22 sec) h2o_dip23.inp 0.2926687791 OK ( 5.92 sec) h2o_dip24.inp 0.1434277941 OK ( 11.11 sec) h2o_dip25.inp 0.1490383186 OK ( 4.60 sec) h2o_dip26.inp 0.8571829439 OK ( 30.51 sec) h2o_dip27.inp 0.8535842331 OK ( 18.58 sec) h2o_dip28.inp 0.8448106301 OK ( 20.14 sec) h2o_dip32.inp 0.7482232589 OK ( 20.31 sec) h2o_dip35.inp 0.1522249946 OK ( 8.39 sec) h2o_dip36.inp 0.1522250782 OK ( 18.39 sec) h2o_dip37.inp 0.1477315732 OK ( 18.07 sec) h2o_dip38.inp -0.1578915708 OK ( 39.26 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-debug-5 (85 of 357) done in 339.39 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-stda-force-3 h2o_f18.inp -16.6686002 OK ( 51.34 sec) h2o_f19.inp -16.67209151 OK ( 32.59 sec) h2o_f20.inp -16.67215318 OK ( 22.81 sec) h2o_f21.inp -17.01262005 OK ( 11.41 sec) h2o_f22.inp -17.13162782 OK ( 16.09 sec) h2o_f23.inp -17.19069235 OK ( 11.51 sec) h2o_f24.inp -17.19751729 OK ( 17.29 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-stda-force-3 (86 of 357) done in 163.04 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-debug-7 ch2o_gapw_t1.inp 48.32217358 OK ( 25.88 sec) ch2o_gapw_t2.inp 52.30346377 OK ( 20.46 sec) ch2o_gapw_t3.inp 51.40199092 OK ( 23.61 sec) ch2o_gapw_t4.inp 50.96235797 OK ( 31.73 sec) h2o_gapw_t5.inp 10.73255914 OK ( 16.15 sec) h2o_gapw_t6.inp 15.47954145 OK ( 22.26 sec) h2o_gapw_t7.inp 9.990339899 OK ( 45.95 sec) ch2o_gapw_xc_t1.inp 53.13445204 OK ( 17.56 sec) ch2o_gapw_xc_t2.inp 52.29886983 OK ( 30.30 sec) ch2o_gapw_xc_t3.inp 51.39783083 OK ( 33.16 sec) ch2o_gapw_xc_t4.inp 50.95886486 OK ( 30.31 sec) h2o_gapw_xc_t5.inp 10.80043069 OK ( 14.09 sec) h2o_gapw_xc_t6.inp 9.937815345 OK ( 41.13 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-debug-7 (87 of 357) done in 352.59 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580811 OK ( 7.11 sec) He2-cdft-diag-1.inp -4.526329437 OK ( 3.14 sec) He2-cdft-diag-2.inp -4.526329531 OK ( 3.66 sec) He2-mixed-cdft-diag-1.inp 444.4931577 OK ( 3.01 sec) He2-mixed-cdft-diag-2.inp 0.1208649337 OK ( 1.45 sec) He2-mixed-cdft-diag-3.inp 444.4934713 OK ( 1.46 sec) He2-mixed-cdft-diag-5.inp 444.4934713 OK ( 1.51 sec) He2-mixed-cdft-diag-6.inp 34.27331399 OK ( 1.69 sec) He2-mixed-cdft-diag-7.inp 535.8698733 OK ( 1.51 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112 OK ( 2.98 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417 OK ( 2.67 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790176 OK ( 1.57 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821225 OK ( 18.74 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335 OK ( 17.25 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075 OK ( 26.19 sec) He2-cdft-alphabeta-diag-md-4.inp -4.04476455 OK ( 20.45 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537 OK ( 10.71 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-cdft-diag (88 of 357) done in 125.11 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/xTB/regtest-1 ch2o.inp -7.844565703 OK ( 9.33 sec) ch2o_geo.inp -7.846529425 OK ( 1.13 sec) ch2o_lsd.inp -7.196501824 OK ( 13.14 sec) ch2o_smear.inp -7.196501824 OK ( 10.58 sec) tmol.inp -41.90845661 OK ( 10.83 sec) h2.inp -1.034582236 OK ( 5.75 sec) h2_kab.inp -0.9981670761 OK ( 4.18 sec) h2o-md.inp -185.1438571 OK ( 16.72 sec) h2o_str.inp -5.765246732 OK ( 7.28 sec) h2o_strsym.inp - OK ( 4.18 sec) h2o-atprop.inp -185.162622 OK ( 10.42 sec) h2o-atprop0.inp -187.4549931 OK ( 1.68 sec) si_geo.inp -14.51194887 OK ( 4.67 sec) si_kp.inp -14.73191413 OK ( 16.48 sec) h2o_dimer.inp -11.54506384 OK ( 14.75 sec) ghost.inp -1.034582219 OK ( 0.60 sec) tcif.inp -27.71649843 OK ( 6.13 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/xTB/regtest-1 (89 of 357) done in 137.86 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ed 2H2O_eda.inp - OK ( 14.71 sec) H2O_ed.inp - OK ( 6.78 sec) H2O_hyb.inp - OK ( 5.15 sec) H2O_gapw.inp - OK ( 3.77 sec) H2O_gapw_at.inp - OK ( 3.28 sec) H2O_mgga.inp - OK ( 12.41 sec) H2O_mgga_at.inp - OK ( 6.81 sec) H2O_mgga_gapw.inp - OK ( 7.65 sec) H2O_gapw_all.inp - OK ( 7.27 sec) H2O_gapw_xc.inp - OK ( 3.29 sec) H2O_gapw_xc_at.inp - OK ( 2.85 sec) H2O_at.inp - OK ( 1.93 sec) H2O_at_2.inp - OK ( 4.66 sec) H2O_D3.inp - OK ( 5.46 sec) H2O_cc.inp - OK ( 16.55 sec) si8_pmix.inp - OK ( 52.68 sec) si8_pmix_at.inp - OK ( 7.78 sec) H2O_detail.inp - OK ( 1.38 sec) H2O_canon.inp - OK ( 4.85 sec) H2O_hyb_detail.inp - OK ( 3.44 sec) H2O_ewald.inp - OK ( 2.55 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ed (90 of 357) done in 175.25 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-force h2o_f01.inp -16.9707221 OK ( 37.09 sec) h2o_f02.inp -17.00582466 OK ( 24.40 sec) h2o_f03.inp -17.00548875 OK ( 21.52 sec) h2o_f04.inp -17.10679698 OK ( 17.64 sec) h2o_f05.inp -17.09136193 OK ( 15.75 sec) h2o_f06.inp -16.55487975 OK ( 35.65 sec) h2o_f07.inp -17.00806156 OK ( 28.44 sec) h2o_f08.inp -17.12526296 OK ( 19.40 sec) h2o_f09.inp -17.21975281 OK ( 22.58 sec) h2o_f10.inp -17.0295482 OK ( 18.04 sec) h2o_f10b.inp -17.08503046 OK ( 21.52 sec) h2o_tddfpt_newtonx.inp -17.22207884 OK ( 24.76 sec) h2o_statefollow.inp -17.23201552 OK ( 11.01 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-force (91 of 357) done in 297.81 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-force-2 h2o_f11.inp -17.08499356 OK ( 32.71 sec) h2o_f12.inp -17.23314439 OK ( 14.05 sec) h2o_f13.inp -17.21133582 OK ( 29.69 sec) h2o_f14.inp -17.07269324 OK ( 36.63 sec) h2o_f15.inp -17.18915026 OK ( 17.02 sec) h2o_f16.inp -17.18920549 OK ( 15.42 sec) h2o_f17.inp -17.20475909 OK ( 16.67 sec) h2o_f18.inp -16.70951394 OK ( 33.69 sec) h2o_f19.inp -17.21016953 OK ( 33.36 sec) h2o_f20.inp -17.18911877 OK ( 13.71 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-force-2 (92 of 357) done in 242.95 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/xTB/regtest-2 H2O-field-gopt.inp -5.769708187 OK ( 2.85 sec) H2O-field-gopt-lsd.inp -5.769707972 OK ( 7.73 sec) H2O-field.inp - OK ( 10.13 sec) H2O-field-lsd.inp -5.769592333 OK ( 0.79 sec) HF-field.inp -5.628133293 OK ( 2.19 sec) HF-field-gopt.inp -5.663678311 OK ( 4.50 sec) HF-field-debug.inp - OK ( 10.49 sec) HF-dfilter-debug.inp - OK ( 5.30 sec) HF-dfield-gopt.inp -5.660658889 OK ( 1.63 sec) HF-dfield.inp -5.660522424 OK ( 0.67 sec) HF-dfield-debug.inp - OK ( 4.06 sec) HF-loc-field.inp -5.652863033 OK ( 0.32 sec) HF-loc-field-gopt.inp -5.670046543 OK ( 4.44 sec) HF-loc-field-debug.inp - OK ( 3.98 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/xTB/regtest-2 (93 of 357) done in 59.09 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.14044134 OK ( 6.24 sec) H2O-32-xtb-ls-2.inp -46.14989722 OK ( 1.12 sec) H2O-32-xtb-ls-3.inp -92.31466215 OK ( 1.74 sec) H2O-32-xtb-ls-4.inp -92.31466097 OK ( 3.79 sec) H2O-32-xtb-ls-5.inp -92.31466182 OK ( 1.96 sec) H2O-32-xtb-ls-6.inp -92.31466097 OK ( 1.86 sec) H2O-32-xtb-ls-7.inp -92.3146618 OK ( 1.78 sec) H2O-32-xtb-ls-8.inp -92.31466182 OK ( 1.93 sec) H2O-xtb-tc2-1.inp -92.31466108 OK ( 1.79 sec) H2O-xtb-tc2-2.inp -92.31466108 OK ( 1.64 sec) H2O-32-xtb-trs4.inp -46.14989725 OK ( 1.05 sec) H2O-32-xtb-trs4-dyn.inp -46.14989725 OK ( 0.98 sec) h2o_vib.inp 1465.66469 OK ( 4.29 sec) tmol.inp -41.90845661 OK ( 10.91 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/xTB/regtest-4 (94 of 357) done in 41.10 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/xTB/regtest-stda water_xTB.inp 0.125917 OK ( 20.92 sec) water_xTB_2.inp 0.186821 OK ( 10.39 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/xTB/regtest-stda (95 of 357) done in 31.31 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/xTB/regtest-debug ch2o_t01.inp 1.089157505 OK ( 5.28 sec) ch2o_t02.inp 1.089157505 OK ( 1.01 sec) ch2o_t03.inp 1.148191818 OK ( 1.93 sec) ch2o_t04.inp 1.098296622 OK ( 4.54 sec) ch2o_t05.inp 22.68436521 OK ( 1.37 sec) ch2o_t06.inp 22.97618887 OK ( 2.45 sec) ch2o_t07.inp 0.9541018349 OK ( 12.80 sec) ch2o_t08.inp 0.963128389 OK ( 7.19 sec) ch3br_nonbond_2.inp -11.78062819 OK ( 15.61 sec) ch3br_nonbond.inp -11.78062802 OK ( 0.48 sec) ch3br_atprop_nonbond.inp -11.78112909 OK ( 7.50 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/xTB/regtest-debug (96 of 357) done in 60.16 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.97332797 OK ( 2.74 sec) H2O-elpa-redistribute-forced.inp -16.97332797 OK ( 0.57 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-elpa-2 (97 of 357) done in 3.31 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/xTB/regtest-3 NdF3.inp -16.3090402 OK ( 2.12 sec) h2o_rtp.inp -5.765391523 OK ( 10.13 sec) h2o_emd.inp -5.766214838 OK ( 7.54 sec) si8_wan.inp -14.36325382 OK ( 4.53 sec) si_kp.inp -14.73032999 OK ( 2.25 sec) tmol.inp -41.90845661 OK ( 19.61 sec) ch2o.inp -7.844565703 OK ( 2.50 sec) ch2o_print.inp -7.844565703 OK ( 5.14 sec) ch2o_cube.inp -7.844565703 OK ( 3.60 sec) ch2o_dens.inp -7.844565703 OK ( 1.39 sec) ch2o_loc.inp -13.55045388 OK ( 14.49 sec) ch2o_mos.inp -7.844565703 OK ( 0.91 sec) si_print.inp -14.73032999 OK ( 2.25 sec) si_band.inp -14.73032999 OK ( 1.76 sec) H2O-geo-pdos.inp -5.768724843 OK ( 0.54 sec) graphite-stm.inp -7.914032283 OK ( 6.26 sec) si_dos.inp -14.73032999 OK ( 1.61 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/xTB/regtest-3 (98 of 357) done in 86.64 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-cdft-5 He2H-noconstraint.inp -5.883355211 OK ( 5.21 sec) He2H-cdft-state-1a.inp 1.594524947 OK ( 4.03 sec) He2H-cdft-state-1b.inp 0.5152357833 OK ( 7.99 sec) He2H-cdft-state-2a.inp 1.994632274 OK ( 5.32 sec) He2H-cdft-state-2b.inp 1.852668459 OK ( 2.56 sec) He2H-mixed-cdft-1.inp -6.848137196 OK ( 2.94 sec) He2H-mixed-cdft-2.inp -7.903685237 OK ( 3.35 sec) He2H-mixed-cdft-3.inp -5.780093247 OK ( 2.68 sec) He2H-mixed-cdft-4.inp -6.736747338 OK ( 11.67 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-cdft-5 (99 of 357) done in 45.76 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-almo-strong atomic-water.inp -33.93945472 OK ( 19.97 sec) bn.inp -50.59995923 OK ( 8.54 sec) BNH2-sheet.inp -13.64184838 OK ( 14.95 sec) FH-chain.strong.inp -98.6388508 OK ( 11.51 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-almo-strong (100 of 357) done in 54.98 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.18917903 OK ( 32.06 sec) h2o_f22.inp -17.20665852 OK ( 17.92 sec) h2o_f23.inp -16.71305486 OK ( 37.05 sec) h2o_f24.inp -17.20659625 OK ( 30.64 sec) h2o_f26.inp -16.75786294 OK ( 21.52 sec) h2o_f27.inp -16.75663935 OK ( 36.28 sec) h2o_f28.inp -16.74272726 OK ( 19.99 sec) h2o_f29.inp -17.20900691 OK ( 17.33 sec) h2o_f30.inp -17.20340628 OK ( 23.10 sec) h2o_f31.inp -17.21362922 OK ( 21.74 sec) h2o_f32.inp -17.21067863 OK ( 18.89 sec) h2o_f33.inp -16.75717078 OK ( 25.23 sec) h2o_f34.inp - RUNTIME FAIL ( 6.22 sec) h2o_f35.inp - RUNTIME FAIL ( 9.95 sec) h2o_f36.inp -16.6827279 OK ( 35.55 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-force-3 (101 of 357) done in 353.45 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Pimd/regtest-1 h2o_pint_fist_nose.inp 0.01072113287 OK ( 0.48 sec) h2o_pint_fist_nose_restart.inp 0.01072368584 OK ( 0.55 sec) h2o_pint_qs_nve.inp -17.13740405 OK ( 12.98 sec) h2o_pint_qs_nose.inp -17.12953708 OK ( 8.78 sec) h2o_pint_qs_nose_restart.inp -17.12953688 OK ( 8.66 sec) h2o_pint_exact_harm.inp 0.00285427771 OK ( 0.14 sec) h2o_pint_rpmd.inp 0.01150348773 OK ( 0.77 sec) h2o_pint_constraints_nose.inp 0.009752748812 OK ( 0.20 sec) h2o_pint_constraints_exact.inp 0.002812781208 OK ( 0.21 sec) h2o_pint_beadwise_constraints_exact.inp 0.002656664555 OK ( 0.17 sec) he32_only.inp -2.141557593e-05 OK ( 2.94 sec) he32_only_restart.inp -1.437723666e-05 OK ( 2.57 sec) water-in-helium.inp 0.001071754682 OK ( 2.60 sec) water-in-helium-restart.inp 0.001071612015 OK ( 1.96 sec) water-in-helium-lastforce.inp 0.001070816683 OK ( 2.08 sec) h2o_cmd_nose.inp 0.02504992648 OK ( 1.47 sec) h2o_cmd_pile.inp 0.006724687766 OK ( 1.08 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Pimd/regtest-1 (102 of 357) done in 47.65 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Pimd/regtest-2 water-micro-helium.inp 0.001071348962 OK ( 0.32 sec) water-micro-helium-therminit.inp 0.001071374994 OK ( 0.31 sec) w512_pint_nose.inp 9.578071153 OK ( 1.72 sec) w512_pint_gle.inp -3.5646497 OK ( 1.62 sec) w512_pint_pile.inp 3.107998057 OK ( 2.87 sec) w512_pint_piglet.inp 218.9911465 OK ( 5.74 sec) w512_pint_qtb_fp0.inp 3.109715263 OK ( 3.16 sec) w512_pint_qtb_fp1.inp 3.110270402 OK ( 4.70 sec) w512_pint_qtb_fp1-1.restart 3.15487592 OK ( 5.86 sec) centroid_velocity_init.inp 0.3299975199 OK ( 0.51 sec) he32_density.inp -2.141557593e-05 OK ( 3.41 sec) he32_only_worm.inp 0.0003284803258 OK ( 0.28 sec) he32_only_worm_restart.inp 0.0003105689382 OK ( 0.27 sec) water-in-helium-worm.inp -0.0004243530344 OK ( 0.48 sec) water-in-helium-striding.inp 0.09214963489 OK ( 0.56 sec) water_in_helium_nnp.inp 0.1885428482 OK ( 3.02 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Pimd/regtest-2 (103 of 357) done in 34.84 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/xTB/regtest-stda-force h2o_f12.inp -5.850528424 OK ( 31.56 sec) h2o_f13.inp -5.768600886 OK ( 42.71 sec) h2o_f14.inp -5.768600886 OK ( 24.59 sec) h2o_f18.inp -5.769593107 OK ( 28.12 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/xTB/regtest-stda-force (104 of 357) done in 126.98 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-3 ch2o_t1.inp 0.181985 OK ( 20.86 sec) ch2o_t2.inp 0.241729 OK ( 15.37 sec) ch2o_t3.inp 0.182932 OK ( 8.49 sec) ch2o_t4.inp 0.241502 OK ( 5.82 sec) h2o_fxc_lda.inp 0.599836 OK ( 7.03 sec) h2o_fxc_pade.inp 0.599826 OK ( 2.08 sec) h2o_fxc_gga.inp 0.789552 OK ( 3.74 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-3 (105 of 357) done in 63.37 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-soc regtest-Ar-S.inp 20.83152908 OK ( 9.23 sec) regtest-Ar-T.inp 20.83152908 OK ( 6.00 sec) regtest-Ne-S.inp 45.22846372 OK ( 9.38 sec) regtest-Ne-PPs-GAPW.inp 148.0452017 OK ( 13.82 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-soc (106 of 357) done in 38.43 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.80635 OK ( 19.97 sec) ch2o_pbe_rks_t_tddfpt.inp 3.06218 OK ( 6.32 sec) ch2o_pbe0_rks_s_tddfpt.inp 4.07191 OK ( 15.96 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.29612 OK ( 7.51 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.96532 OK ( 18.01 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.96611 OK ( 10.06 sec) no_pbe_uks_d_tddfpt.inp 0.18686 OK ( 12.75 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-2 (107 of 357) done in 90.58 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-stda CH2O_none.inp 0.00245398 OK ( 22.61 sec) CH2O_s1.inp 0.00464871 OK ( 23.00 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-stda (108 of 357) done in 45.62 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/xTB/regtest-5 AdeThyvdW.inp -58.89501836 OK ( 202.02 sec) ice.inp -46.30708081 OK ( 20.52 sec) ice2.inp -46.30708081 OK ( 15.70 sec) Ru_geo.inp -7.012454813 OK ( 13.19 sec) ef_stress1.inp - OK ( 14.45 sec) ef_stress2.inp - OK ( 11.85 sec) ef_stress3.inp - OK ( 19.56 sec) ef_stress4.inp - OK ( 15.14 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/xTB/regtest-5 (109 of 357) done in 312.42 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-stress H2O_stress_an.inp -0.5255528151 OK ( 15.99 sec) H2O_stress_numdiag_mme.inp 0.07715862531 OK ( 13.28 sec) H2_stress_num.inp -3.157087759 OK ( 18.44 sec) H2_stress_num_mme.inp -1.100039785 OK ( 11.48 sec) CH3_stress_an.inp 16.63902165 OK ( 30.45 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-stress (110 of 357) done in 89.64 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-kg H2_MD.inp -3.154884772 OK ( 13.01 sec) H2_MD-2.inp -3.154887185 OK ( 10.15 sec) H2_MD-3.inp -2.128219668 OK ( 6.67 sec) H2-libxc.inp -3.045353064 OK ( 1.49 sec) H2-libxc-ot.inp -3.045353064 OK ( 7.44 sec) H2-libxc-diag.inp -3.045353064 OK ( 2.15 sec) geo-phase-1.inp -2.229629926 OK ( 15.37 sec) geo-phase-2.inp - OK ( 0.20 sec) H2_KG-1.inp -3.085715087 OK ( 1.23 sec) H2_KG-2.inp -3.226998425 OK ( 4.45 sec) H2_H2O-xcLC.inp -18.14382555 OK ( 6.64 sec) H2_H2O-xcLLP.inp -18.14353497 OK ( 2.55 sec) H2_H2O-xcPW86.inp -18.14304334 OK ( 2.90 sec) H2_H2O-xcPW91.inp -18.14266822 OK ( 2.90 sec) H2_H2O-xcT92.inp -18.14372464 OK ( 4.64 sec) H2_H2O_ks.inp -18.13022962 OK ( 4.39 sec) H2_H2O_lsks.inp -18.13022586 OK ( 3.16 sec) H2-none.inp -3.359679854 OK ( 2.90 sec) H2_H2O-vdW.inp -18.14900339 OK ( 3.37 sec) H2_H2O-lri.inp 0.00011458 OK ( 11.61 sec) H2_H2O-kglri.inp -18.31574303 OK ( 9.21 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-kg (111 of 357) done in 116.43 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-p-efield H2O-field-gopt.inp -16.82099421 OK ( 8.97 sec) H2O-field-gopt-lsd.inp -16.84348813 OK ( 6.81 sec) H2O-field.inp -15.9032015 OK ( 0.90 sec) H2O-field-lsd.inp -15.92914916 OK ( 1.24 sec) HF-field.inp -24.70767796 OK ( 8.35 sec) HF-field-gopt.inp -24.70292863 OK ( 26.60 sec) HF-field-debug.inp - OK ( 51.90 sec) HF-dfilter-debug.inp - OK ( 29.85 sec) HF-dfield-gopt.inp -24.70417206 OK ( 20.55 sec) HF-dfield.inp -24.7040434 OK ( 10.18 sec) HF-dfield-debug.inp - OK ( 32.55 sec) HF-loc-field.inp -24.70412191 OK ( 10.03 sec) HF-loc-field-gopt.inp -24.72100063 OK ( 27.82 sec) HF-loc-field-debug.inp - OK ( 22.29 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-p-efield (112 of 357) done in 258.05 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ec-force N2_t01.inp -19.81197882 OK ( 11.39 sec) N2_t02.inp -19.92015749 OK ( 10.52 sec) N2_t03.inp -19.81227606 OK ( 10.12 sec) N2_t04.inp -19.91950765 OK ( 6.28 sec) N2_t05.inp -19.92196332 OK ( 11.48 sec) N2_t06.inp -19.81202341 OK ( 12.53 sec) N2_t07.inp -19.97100201 OK ( 8.55 sec) N2_t08.inp -20.08500709 OK ( 5.77 sec) N2_t08b.inp -20.08500712 OK ( 7.57 sec) N2_t09.inp -20.0881886 OK ( 9.78 sec) N2_t10.inp -20.09743648 OK ( 10.43 sec) N2_t11.inp -19.90321548 OK ( 23.11 sec) N2_t12.inp -19.92765986 OK ( 18.95 sec) N2_t13.inp -19.90313781 OK ( 14.68 sec) N2_t14.inp -19.92723221 OK ( 15.37 sec) N2_t15.inp -19.91843271 OK ( 5.63 sec) N2_t16.inp -19.9184327 OK ( 4.57 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ec-force (113 of 357) done in 186.72 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-4 test01.inp 0.976371 OK ( 15.26 sec) test02.inp 1.02132 OK ( 13.25 sec) test03.inp 1.02132 OK ( 12.02 sec) test04.inp 1.02641 OK ( 18.87 sec) test05.inp 1.01974 OK ( 17.75 sec) test06.inp 1.02171 OK ( 25.94 sec) test07.inp 1.01792 OK ( 16.10 sec) test08.inp 1.0312 OK ( 24.58 sec) test09.inp 1.01371 OK ( 24.90 sec) test10.inp 0.997064 OK ( 17.68 sec) test11.inp 1.05541 OK ( 23.27 sec) test12.inp 1.05058 OK ( 15.20 sec) test13.inp 1.05541 OK ( 13.35 sec) test14.inp 1.05058 OK ( 9.95 sec) test15.inp 1.09231 OK ( 24.36 sec) test16.inp 1.06367 OK ( 17.08 sec) test17.inp 1.70669 OK ( 12.01 sec) test18.inp 1.6967 OK ( 13.98 sec) test19.inp 1.21034 OK ( 12.41 sec) test20.inp 1.20983 OK ( 10.40 sec) test21.inp 1.05522 OK ( 13.69 sec) test22.inp 1.09138 OK ( 13.02 sec) test23.inp 1.09296 OK ( 14.12 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-4 (114 of 357) done in 379.18 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/DFTB/regtest-scc-2 base1.inp -4.08612338 OK ( 5.40 sec) base2.inp -4.08612338 OK ( 5.30 sec) base3.inp -4.085204604 OK ( 6.46 sec) str1.inp -4.086129009 OK ( 6.91 sec) str2.inp -32.67545045 OK ( 17.31 sec) str3.inp -4.085216098 OK ( 12.91 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/DFTB/regtest-scc-2 (115 of 357) done in 54.29 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-4 H2O-5.inp -17.14546536 OK ( 6.04 sec) H2O-6.inp -17.14603642 OK ( 2.25 sec) H2-geo-1.inp -0.5853180852 OK ( 2.34 sec) H2-geo-2.inp -1.123652437 OK ( 3.73 sec) H2-geo-3.inp -1.123645498 OK ( 3.35 sec) H2-geo-4.inp -1.091085736 OK ( 10.00 sec) H2-geo-5.inp -1.151548651 OK ( 13.52 sec) Cu.inp -64.51883503 OK ( 8.41 sec) H2O-debug-1.inp -8.120845918 OK ( 7.77 sec) H2O-debug-2.inp -16.00183627 OK ( 8.15 sec) H2O-debug-3.inp -15.74262975 OK ( 5.81 sec) H2O-debug-4.inp -15.74262975 OK ( 4.63 sec) H2O-debug-5.inp -0.5351298661 OK ( 14.09 sec) H2O-debug-6.inp -0.5351259941 OK ( 11.59 sec) H2O-debug-7.inp -34.0112205 OK ( 10.02 sec) H2O-debug-8.inp -0.4829712308 OK ( 6.16 sec) C2H4-meta.inp -14.34735861 OK ( 7.60 sec) test-pdb.inp -115.7799696 OK ( 7.07 sec) H2O+SC.inp - OK ( 5.84 sec) spin_restraint.inp -4.638688025 OK ( 8.51 sec) H2O-meta_g.inp -17.16168354 OK ( 5.12 sec) H2O-meta_hydro.inp -77.65379786 OK ( 13.50 sec) H2O-7.inp -17.14737299 OK ( 2.17 sec) H2O_wavelet_free.inp -16.59417145 OK ( 1.31 sec) H2O_wavelet_free2.inp -16.58217277 OK ( 1.29 sec) H2O_wavelet_XZ.inp -16.58705135 OK ( 1.12 sec) NO2-EFG-1.inp 0.289520635 OK ( 3.63 sec) H2O-8.inp -16.99998002 OK ( 0.76 sec) H2O-9.inp -17.16151289 OK ( 3.23 sec) H.inp -0.4034550831 OK ( 1.04 sec) basis_none_1.inp -17.10569679 OK ( 6.91 sec) basis_none_2.inp -17.11076727 OK ( 3.42 sec) cell-1.inp -21.04955836 OK ( 1.20 sec) cell-2.inp -21.04965587 OK ( 1.21 sec) He3_multi_ddapc.inp -7.334966945 OK ( 4.57 sec) N.inp -9.66927782 OK ( 0.63 sec) N_notfixedMM.inp -9.660800479 OK ( 0.65 sec) h2o-otdiag.inp -17.09951347 OK ( 13.00 sec) h2o-diag.inp -16.10105776 OK ( 0.57 sec) h2o-diag-sub.inp -17.10796281 OK ( 1.22 sec) h2o-otdiag-lsd.inp -12.43939517 OK ( 9.69 sec) H2O-extpot.inp -17.14000272 OK ( 3.64 sec) H-extpot.inp 0.3675831492 OK ( 0.42 sec) H2O-analytic_vee.inp -17.16508983 OK ( 4.09 sec) H2O-read_cube.inp -17.16506959 OK ( 3.22 sec) 2H2O_meta_welltemp.inp -34.16302155 OK ( 7.07 sec) ND3_meta_welltemp.inp -11.80921592 OK ( 2.21 sec) H2O-gapw.inp -17.13880432 OK ( 3.11 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-4 (116 of 357) done in 246.87 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/DFTB/regtest-scc ch2o-1.inp -5.762509627 OK ( 5.89 sec) ch2o-2.inp -5.750873689 OK ( 0.30 sec) ch2o-3.inp -5.754630608 OK ( 1.35 sec) H+.inp 0.2349995295 OK ( 0.50 sec) ch2o-4.inp -5.750873698 OK ( 3.56 sec) ch2o-5.inp -5.754630634 OK ( 4.81 sec) ch2o.inp -5.750873918 OK ( 0.31 sec) ch2o-r.inp -5.750873918 OK ( 0.25 sec) ch2o-p.inp -5.750873918 OK ( 2.45 sec) co.inp -5.049808951 OK ( 1.68 sec) h2o-1.inp -130.5570116 OK ( 8.30 sec) h2o-2.inp -130.5467146 OK ( 2.32 sec) h2o-3.inp -130.5313545 OK ( 5.54 sec) h2o-4.inp -130.557012 OK ( 2.92 sec) h2o.inp -130.4137813 OK ( 1.38 sec) h2o_hb_corr.inp -12.22019538 OK ( 13.89 sec) ch2o-ot1.inp -5.758177607 OK ( 0.61 sec) ch2o-ot2.inp -5.603009758 OK ( 0.52 sec) ch2o-ot3.inp -5.742387139 OK ( 0.64 sec) ch2o-ot4.inp -5.714822833 OK ( 0.62 sec) ch2o-ot6.inp -5.725190226 OK ( 0.42 sec) h2o-5.inp -130.5570116 OK ( 3.15 sec) test-lsd.inp -5.758787025 OK ( 2.48 sec) fa_atprop.inp -5.754630732 OK ( 0.79 sec) fa2_atprop.inp -5.750873918 OK ( 0.17 sec) h2o_atprop.inp -130.5560941 OK ( 7.82 sec) h2o_md.inp -130.4351152 OK ( 4.73 sec) h2o_emd.inp -4.065227542 OK ( 12.71 sec) h2o_rtp.inp -4.065528557 OK ( 3.08 sec) c2h2_emd_mix.inp -3.915844418 OK ( 22.43 sec) h2o_hb_corr_1.inp -12.22019538 OK ( 9.51 sec) h2o_hb_corr_2.inp -12.22963139 OK ( 9.44 sec) h2o_disp1.inp -130.4137813 OK ( 1.79 sec) h2o_disp2.inp -130.7583561 OK ( 1.49 sec) h2o_disp3.inp -130.7654298 OK ( 6.62 sec) h2o-6.inp -131.2533725 OK ( 7.05 sec) h2o-7.inp -131.2653676 OK ( 7.77 sec) h2o-atprop1.inp -130.7776363 OK ( 7.57 sec) h2o-atprop2.inp -131.6809955 OK ( 10.97 sec) h2o-atprop3.inp -131.3346589 OK ( 8.81 sec) c_kp1.inp -13.76936385 OK ( 3.81 sec) c_kp2.inp -13.76786046 OK ( 2.90 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/DFTB/regtest-scc (117 of 357) done in 193.38 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rel h2o-1.inp -75.93975428 OK ( 9.70 sec) h2o-2.inp -75.93978939 OK ( 4.08 sec) h2o-3.inp -75.94409355 OK ( 12.24 sec) h2o-4.inp -75.95928404 OK ( 13.24 sec) h2o-5.inp -75.51398967 OK ( 14.46 sec) Hg_rel.inp -19596.66536 OK ( 28.40 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rel (118 of 357) done in 82.12 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-admm-type H2O-ADMM1.inp -16.80663298 OK ( 10.97 sec) H2O-ADMM2.inp -16.71855685 OK ( 3.40 sec) H2O-ADMMP-GAPW.inp -16.7011376 OK ( 4.14 sec) H2O-ADMMQ-OPTX.inp -16.81327628 OK ( 2.95 sec) H2O-ADMMS-HYB.inp -17.05629614 OK ( 4.61 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-admm-type (119 of 357) done in 26.08 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 15.06 sec) hcn_ts_r.inp 0.0841824027 OK ( 8.78 sec) hcn_ts_kdimer.inp -0.000664845 OK ( 7.56 sec) hcn_ts_fix_e.inp -0.0641024047 OK ( 15.55 sec) hcn_ts_fix_x.inp 1.22 OK ( 16.62 sec) hcn_ts_fix_y.inp -0.0003 OK ( 15.51 sec) hcn_ts_fix_z.inp - OK ( 15.55 sec) hcn_md.inp -16.50121472 OK ( 11.77 sec) hcn_meta_coord.inp -16.65113632 OK ( 13.78 sec) hcn_meta_chaincoord.inp -16.64019903 OK ( 13.67 sec) hcn_meta_chaincoord_kind.inp -16.64019903 OK ( 14.13 sec) H2O_meta_pop.inp -17.15519742 OK ( 16.69 sec) H2O_meta_langevin.inp -17.16840574 OK ( 15.17 sec) Au13ico_mtd.inp -433.3235579 OK ( 47.28 sec) Au12_rmsd_AB_mtd.inp -397.7948188 OK ( 22.42 sec) Au12_rmsd_A_mtd.inp -397.7760692 OK ( 16.03 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-2-3 (120 of 357) done in 265.57 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-admm-qps H2O-ADMMP-GAPW.inp -16.67466541 OK ( 8.33 sec) H2O-ADMMQ-OPTX.inp -16.78670477 OK ( 2.58 sec) H2O-ADMMS-HYB.inp -17.02944179 OK ( 3.89 sec) O2-ADMMP-HYB.inp -31.67423833 OK ( 10.06 sec) O2-ADMMQ-GAPW.inp -31.28616009 OK ( 3.32 sec) O2-ADMMS-OPTX.inp -31.07793412 OK ( 3.91 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-admm-qps (121 of 357) done in 32.08 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-admm-qps-2 H2O-ADMMP-GAPW_force.inp - OK ( 24.04 sec) H2O-ADMMQ-OPTX_geopt.inp -16.88367438 OK ( 7.14 sec) H2O-ADMMS-HYB_stress.inp 2.123434001 OK ( 6.45 sec) O2-ADMMP-HYB_geopt.inp -31.76841059 OK ( 10.65 sec) O2-ADMMQ-GAPW_stress.inp 2.689145757 OK ( 7.29 sec) O2-ADMMS-OPTX_force.inp - OK ( 18.96 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-admm-qps-2 (122 of 357) done in 74.54 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hfx H2O-hfx-1.inp -75.88215405 OK ( 4.93 sec) H2O-hfx-2.inp -75.88215405 OK ( 2.86 sec) H2O-hfx-3.inp -75.90339016 OK ( 2.86 sec) CH-hfx-md.inp -38.26470346 OK ( 13.44 sec) CH-hfx-md-2.inp -38.26470346 OK ( 6.32 sec) H2O_pw.inp -3.720418863 OK ( 5.49 sec) H2O_pw_a.inp -3.727011471 OK ( 3.02 sec) H2O_pw_b.inp -1.904670647 OK ( 2.84 sec) 4H2O-disk.inp -301.756107 OK ( 13.15 sec) 4H2O-mix-disk-ram.inp -301.756107 OK ( 4.53 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.756107 OK ( 7.31 sec) H2-hfx-rtp.inp -0.7669353208 OK ( 7.04 sec) H2-hfx-emd.inp -0.7669356591 OK ( 5.47 sec) H2O-hfx-emd.inp -16.87592804 OK ( 42.32 sec) H2O-hfx-emd-restart.inp -16.87592804 OK ( 15.03 sec) H2O-hfx-emd-ngs.inp -15.41490261 OK ( 13.28 sec) H2O-hfx-atprop.inp -16.95511513 OK ( 2.20 sec) H2O-hfx-ls-emd.inp -16.83980279 OK ( 17.62 sec) H2O-hfx-ls-rtp.inp -16.83980778 OK ( 8.40 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778 OK ( 6.95 sec) H2O-hfx-ls-emd-bch.inp -16.8398024 OK ( 11.68 sec) H2O-hfx-ls-emd-ngs.inp -16.74965229 OK ( 17.22 sec) H2-full.inp -8.522369091 OK ( 4.55 sec) H2-ADMM-full.inp -8.855712553 OK ( 5.00 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hfx (123 of 357) done in 223.55 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866 OK ( 26.02 sec) H2O-ls-emd-ewindow.inp 0.05293807928 OK ( 7.83 sec) H2O-ls-emd-ngs.inp -17.0255072 OK ( 2.24 sec) H2O-ls-rtp-bch.inp -17.08907707 OK ( 2.98 sec) H2O-ls-rtp.inp -17.08907733 OK ( 5.10 sec) H2O-ls-rtp-scf-restart.inp -17.08907733 OK ( 2.02 sec) H2O-ls-emd-scf-restart.inp -17.08906866 OK ( 2.41 sec) H2O-ls-emd-mcweeny.inp -17.08906866 OK ( 6.34 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987 OK ( 2.82 sec) emd-KG.inp -18.11820169 OK ( 8.47 sec) H2plus-ls-rtp.inp -0.5280970645 OK ( 5.10 sec) H2plus-ls-rtp2.inp -0.536241617 OK ( 3.43 sec) H2O-ls-emd-mixing.inp -17.08894043 OK ( 13.85 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372557 OK ( 30.74 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ls-rtp (124 of 357) done in 119.35 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/ATOM/regtest-pseudo C-HF-q4.inp 7.454122835 OK ( 6.39 sec) C-HF-q4-semi.inp 7.453233054 OK ( 8.71 sec) C-rsPBE-q4-semi.inp 7.373876033 OK ( 6.19 sec) C-rsPBE-q4-num.inp 7.373875967 OK ( 2.78 sec) C-rsPBE-q4-num-herm.inp 7.373876019 OK ( 2.25 sec) H-B3LYP-q1.inp 2.542862918 OK ( 9.98 sec) O-B97-q6.inp 30.4819188 OK ( 8.02 sec) O-PBE0-q6.inp 2038.860272 OK ( 5.24 sec) O_KG.inp 0.09385716531 OK ( 0.11 sec) C_nlcc_1.inp -6.84135038 OK ( 0.13 sec) C_nlcc_2.inp -6.886838337 OK ( 0.32 sec) C_nlcc_3.inp 21.52046313 OK ( 4.44 sec) C_nlcc_4.inp 1463.247834 OK ( 14.26 sec) upf1.inp -5.352864658 OK ( 0.35 sec) upf2.inp -5.36388612 OK ( 0.37 sec) ecp1.inp -5.362932802 OK ( 0.08 sec) ecp2.inp -5.362932802 OK ( 0.09 sec) ecp3.inp -14.88276637 OK ( 0.08 sec) C_basis1.inp -37.74772165 OK ( 0.19 sec) C_basis2.inp -37.72883537 OK ( 0.08 sec) C_basis3.inp -13.92378274 OK ( 0.21 sec) C_grb.inp -5.360945665 OK ( 0.39 sec) C_grb2.inp -5.360945665 OK ( 0.39 sec) Li_NLCC.inp 0.5527955347 OK ( 1.35 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/ATOM/regtest-pseudo (125 of 357) done in 72.40 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.13238101 OK ( 12.16 sec) H2_H2O_ec.inp -18.46410863 OK ( 15.63 sec) H2_H2O_ecprim.inp -18.40710254 OK ( 21.13 sec) 2H2O_ecmao.inp -34.08389017 OK ( 42.84 sec) 2H2O_ecmao2.inp -34.44371152 OK ( 60.18 sec) HF_ec_dipole.inp -24.89170604 OK ( 17.06 sec) HF_ec_voronoi.inp -24.89170604 OK ( 17.07 sec) HF2_ec_voronoi.inp -49.78971617 OK ( 24.16 sec) HF_ec_field.inp -24.8908706 OK ( 16.12 sec) H2O_ec_trs4.inp -17.29685308 OK ( 10.92 sec) N2_ec_tc2.inp -19.81476214 OK ( 8.13 sec) H2O_ec_sign.inp -17.2968533 OK ( 11.84 sec) H2O_ec_otdiag_gs.inp -17.21553387 OK ( 9.53 sec) H2O_ec_otdiag_atomic.inp -17.26295379 OK ( 14.32 sec) N2_ec.inp -19.90884525 OK ( 11.88 sec) H2O_ec.inp -17.26295379 OK ( 17.61 sec) H2_H2O_KSKGeH_AO_grad.inp 0.0199131 OK ( 16.25 sec) H2_H2O_KSKGeH_MO_grad.inp 0.02066929 OK ( 19.00 sec) H2_H2O_LSKGaH_AO_grad.inp 0.24253827 OK ( 11.43 sec) H2_H2O_LSKGaH_MO_grad.inp 0.24256217 OK ( 14.95 sec) H2_H2O_KSKGeH_AO_an.inp 195.0429852 OK ( 25.78 sec) H2_H2O_KSKGeH_MO_an.inp -0.9061007745 OK ( 31.66 sec) H2_H2O_LSKGaH_AO_an.inp 149.0079964 OK ( 16.69 sec) H2_H2O_LSKGaH_MO_an.inp 149.1078341 OK ( 19.88 sec) H2O_KSH_MO_an.inp 45.01181373 OK ( 11.65 sec) H2O_KSH_AO_numdiag.inp -2.418497821 OK ( 15.81 sec) N2_ec-hfx.inp -19.81584357 OK ( 12.36 sec) N2_ec-hfx-admm.inp -19.84341749 OK ( 20.68 sec) harris.inp - OK ( 17.33 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ec (126 of 357) done in 544.07 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 6.01 sec) H2O_pao_exp.inp -17.20270083 OK ( 35.76 sec) H2O_pao_fock.inp -17.20270081 OK ( 82.70 sec) H2O_pao_rotinv.inp -17.20269213 OK ( 265.62 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 1.11 sec) H2O_pao_gth.inp -17.20268475 OK ( 82.67 sec) H2O_pao_equi.inp -17.20270084 OK ( 30.75 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 1.31 sec) H2O_pao_exp_cluster_MD.inp -17.20232034 OK ( 49.27 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 27.43 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 37.98 sec) H2O_pao_rotinv_hybrid.inp -17.20269407 OK ( 63.62 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 7.59 sec) H2O_pao_equi_hybrid.inp -17.20270083 OK ( 11.01 sec) H2O_ref2.inp -17.20282238 OK ( 1.67 sec) H2O_pao_rotinv_restart.inp -17.20281135 OK ( 1.76 sec) H2O_pao_check_grad.inp - OK ( 27.95 sec) H2O_pao_mixing.inp -17.20469795 OK ( 30.33 sec) H2O_pao_minimal.inp -17.14003123 OK ( 4.28 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-pao-2 (127 of 357) done in 768.83 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-7-1 uo2_shell_nve.inp -118.5207986 OK ( 2.01 sec) uo2_shell_nve_r.inp -118.5271868 OK ( 1.61 sec) uo2_shell_nvt.inp -118.4916179 OK ( 1.65 sec) uo2_shell_nvt_res.inp -118.4522337 OK ( 2.55 sec) uo2_shell_nvt_res_2.inp -118.4563662 OK ( 2.17 sec) uo2_shell_npti_b.inp -118.4746018 OK ( 1.46 sec) uo2_shell_npti.inp -118.4799803 OK ( 1.53 sec) uo2_shell_npt300.inp -118.4805435 OK ( 1.96 sec) uo2_shell_npt_msd.inp -118.5007665 OK ( 0.14 sec) uo2_nvt-1.inp -14.81870643 OK ( 0.30 sec) uo2_nvt.inp -14.81239534 OK ( 0.49 sec) uo2_nvt_0.inp -0.400382176 OK ( 0.81 sec) uo2_nvt_1.inp -7.090952132 OK ( 0.19 sec) uo2_nvt_2.inp -7.086975166 OK ( 0.70 sec) uo2_nvt_3.inp -7.079331274 OK ( 0.74 sec) uo2_nvt_4.inp -7.083256549 OK ( 0.78 sec) uo2_shell_nvt_shnose.inp -118.4908395 OK ( 1.56 sec) uo2_shell_nvt_shnose_r.inp -118.4569796 OK ( 1.46 sec) uo2_shell_nvt_shnose_b.inp -118.4801594 OK ( 1.93 sec) uo2_shell_nvt_shnose_c.inp -118.4826098 OK ( 1.68 sec) uo2_shell_nvt_shnosemass.inp -118.4801594 OK ( 1.91 sec) uo2_shell_nvt_shnosemass_r.inp -118.4393371 OK ( 1.95 sec) uo2_shell_nve_shnose.inp -118.4865997 OK ( 2.70 sec) uo2_shell_nvt_tkind.inp -118.4916179 OK ( 1.32 sec) uo2_shell_nvt_tkind_1.inp -118.4916179 OK ( 1.40 sec) uo2_shell_nvt_shCSVR.inp -118.475372 OK ( 1.48 sec) uo2_shell_nvt_shCSVR_NOSE.inp -118.4908395 OK ( 1.62 sec) uo2_shell_nvt_shCSVR_R.inp -118.4341293 OK ( 1.81 sec) uo2_shell_npe_1.inp -118.5204831 OK ( 1.64 sec) uo2_shell_npe_2.inp -118.4831922 OK ( 1.88 sec) uo2_shell_npe_2res.inp -118.4476114 OK ( 1.75 sec) uo2_shell_npe_3.inp -118.5126748 OK ( 1.57 sec) uo2_shell_npe_4.inp -118.5129457 OK ( 1.43 sec) uo2_shell_npe_5.inp -118.4817555 OK ( 1.41 sec) uo2_shell_npe_6.inp -118.4832738 OK ( 1.57 sec) uo2_shell_nve_vdt.inp -118.5287147 OK ( 3.75 sec) uo2_shell_nve_vdt_r.inp -118.5253194 OK ( 3.41 sec) uo2_shell_npt_vdt.inp -118.2649701 OK ( 4.29 sec) uo2_shell_npt_vdt_2.inp -117.9980803 OK ( 4.35 sec) uo2_shell_nve_dsc.inp -117.6743976 OK ( 2.96 sec) uo2_shell_npt_dsc.inp -118.0682365 OK ( 6.65 sec) uo2_shell_nve_zbl.inp -118.4823043 OK ( 2.97 sec) uo2_shell_nve_cascade.inp -118.4976939 OK ( 3.00 sec) UO2-4x4x4-core-forces.inp - OK ( 1.49 sec) UO2-4x4x4-core-shell-debug.inp 2.540035e-06 OK ( 1.90 sec) UO2-4x4x4-shell-forces.inp - OK ( 1.40 sec) UO2-4x4x4-autofit.inp -948.2409502 OK ( 1.74 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.32 sec) UO2-2x2x2-conn_user_nvt.inp -77.45103639 OK ( 0.46 sec) UO2-2x2x2-coord-0.inp -77.46109647 OK ( 0.57 sec) UO2-2x2x2-coord-1.inp -77.46109647 OK ( 0.28 sec) UO2-2x2x2-coord-2.inp -77.46109647 OK ( 0.20 sec) UO2-2x2x2-coord-3.inp -77.46109647 OK ( 0.25 sec) UO2-2x2x2-coord-scaled-1.inp -77.46109648 OK ( 0.22 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-7-1 (128 of 357) done in 91.38 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -663.3972841 OK ( 79.72 sec) tyrosine_NVT.inp -481.7160599 OK ( 28.43 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QMMM/SE/regtest-force-mixing (129 of 357) done in 108.15 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802 OK ( 12.67 sec) Ar_mixed_planar.inp -21.07446762 OK ( 6.92 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642934 OK ( 1.34 sec) Ar_spatial_dep_dielec.inp -33.08869361 OK ( 6.86 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806 OK ( 16.96 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ps-implicit-1-3 (130 of 357) done in 44.74 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324627 OK ( 27.56 sec) H2O_mixed_periodic_planar.inp -17.23057684 OK ( 20.70 sec) H2O_spatial_rho_dep_dielec.inp -17.2244645 OK ( 11.18 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ps-implicit-2-2 (131 of 357) done in 59.45 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-grad-1 H2O_grad_mme.inp -16.76697306 OK ( 22.40 sec) H2O_grad_gpw.inp -16.99004945 OK ( 36.85 sec) H2O_grad_gpw_single_group.inp -16.99004945 OK ( 33.02 sec) HF_dipole.inp -24.66045466 OK ( 21.91 sec) H2_H2_no_freeHFX.inp -2.30743215 OK ( 15.04 sec) H2_MP2_debug.inp -1.146241032 OK ( 26.16 sec) H2O_grad_ri-hfx.inp -16.76437041 OK ( 23.10 sec) H2O_grad_blksize.inp -16.99004945 OK ( 34.09 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-grad-1 (132 of 357) done in 212.56 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-8 bug_ai_moments.inp 0.2839176 OK ( 4.16 sec) si8_broy_stm.inp -30.92831595 OK ( 4.28 sec) si8_broy_wc.inp 1902.346661 OK ( 3.85 sec) si8_broy_wc_crazy.inp 149.9744049 OK ( 16.48 sec) si8_broy_wc_crazy_ene.inp 154.1072049 OK ( 13.88 sec) si8_broy_dav_t300.inp -30.97124289 OK ( 8.92 sec) si8_broy_dav_t300_r.inp -31.06536105 OK ( 7.32 sec) si8_broy_dav_t5000_r.inp -31.15851464 OK ( 7.67 sec) si8_broy_dav_t300_lsd.inp -30.97300207 OK ( 5.95 sec) si8_broy_std_md.inp -31.06548771 OK ( 7.42 sec) si8_broy_dav_md.inp -31.07283551 OK ( 8.39 sec) si8_broy_davsparse_md.inp -31.06607603 OK ( 7.57 sec) si8_broy_ch.inp -30.95911274 OK ( 6.23 sec) mao_1.inp -34.30168602 OK ( 30.13 sec) mao_2.inp -34.30168602 OK ( 20.26 sec) mao_3.inp - RUNTIME FAIL ( 18.13 sec) mao_4.inp - RUNTIME FAIL ( 27.82 sec) mao_5.inp - RUNTIME FAIL ( 15.80 sec) local_energy.inp -34.30165996 OK ( 13.98 sec) local_stress.inp -31.06560243 OK ( 10.62 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-8 (133 of 357) done in 238.88 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-plus_u H2O-rks-diag.inp 0.008103881426 OK ( 8.26 sec) H2O-rks-otcg.inp 0.008104246199 OK ( 11.29 sec) H2O-uks-diag.inp 0.007082609769 OK ( 6.05 sec) H2O-uks-otcg.inp 0.007082567453 OK ( 11.20 sec) H2O-rks-diag-mulliken.inp 0.0401646103 OK ( 7.77 sec) H2O-rks-otcg-mulliken.inp 0.04016161491 OK ( 24.40 sec) H2O-uks-diag-mulliken.inp 0.04340509184 OK ( 4.93 sec) H2O-uks-otcg-mulliken.inp 0.04340807378 OK ( 30.95 sec) H2O-rks-diag-lowdin.inp 0.07674874415 OK ( 5.33 sec) H2O-rks-otcg-lowdin.inp 0.07674870925 OK ( 0.62 sec) H2O-uks-diag-lowdin.inp 0.08364867485 OK ( 2.08 sec) H2O-uks-otcg-lowdin.inp 0.08365011953 OK ( 2.72 sec) H2O-rks-u_ramping.inp 0.04016157904 OK ( 9.47 sec) H2O-uks-u_ramping.inp 0.0401667256 OK ( 13.66 sec) H2O-rks-u_ramping_reset.inp 0.04016030367 OK ( 11.06 sec) H2O-uks-u_ramping_reset.inp 0.04016518521 OK ( 30.54 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-plus_u (134 of 357) done in 180.33 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rtp-4 H2O-delta-mag.inp -17.1781662 OK ( 12.04 sec) H2O-delta-lenrep.inp -17.17816512 OK ( 3.90 sec) H2O-vg.inp -17.17816523 OK ( 4.61 sec) H2O-delta-velrepr.inp -17.17816552 OK ( 5.21 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rtp-4 (135 of 357) done in 25.75 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ot C2H4-init.inp -12.67942274 OK ( 7.36 sec) C2H4.inp -13.40449179 OK ( 7.01 sec) He2_ddapc_constraint.inp -5.124097176 OK ( 9.91 sec) He2_ddapc_constraint-2.inp -45.93913923 OK ( 4.34 sec) He2_ddapc_constraint-3.inp -6.837364081 OK ( 9.23 sec) He2_none.inp -5.143076556 OK ( 2.87 sec) He2_none_full_all.inp -5.146334194 OK ( 6.28 sec) He2_none_full_single.inp -5.146352965 OK ( 13.01 sec) He2_none_full_inverse.inp -5.146353215 OK ( 10.50 sec) He2_lumos.inp - OK ( 26.90 sec) H2O-geo-ot-evals.inp -16.7977986 OK ( 4.39 sec) H2O-geo-ot-mols.inp -33.56384349 OK ( 11.20 sec) H2O-geo-ot-pdos.inp -17.11010057 OK ( 5.84 sec) H2O-geo-pdos.inp -17.11090886 OK ( 3.67 sec) H2O-geo-pdos_comp.inp -17.11090886 OK ( 23.47 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057 OK ( 15.34 sec) H2O-geo-pdos_comp_list.inp -17.11090886 OK ( 10.06 sec) H2O-geo-ot-lumo-all.inp -17.08951227 OK ( 17.01 sec) sic_ddapc_rt.inp -13.49756236 OK ( 1.84 sec) He2_ddapc_constraint-4.inp -5.113069845 OK ( 4.35 sec) H2-BECKE-MD.inp -1.223433532 OK ( 22.21 sec) H2-diffBECKE-ET_coupling.inp -1.242579463 OK ( 9.49 sec) sic_energy.inp -16.68885651 OK ( 9.79 sec) C2H4-elf.inp -13.40989428 OK ( 2.09 sec) He_a_xyz.inp -2.798929716 OK ( 0.56 sec) He_a_xz.inp -2.798927851 OK ( 0.63 sec) He_a_yz.inp -2.798927851 OK ( 0.60 sec) He_a_xy.inp -2.798927851 OK ( 0.56 sec) He_a_x.inp -2.798929886 OK ( 0.57 sec) He_a_y.inp -2.798929886 OK ( 0.61 sec) He_a_z.inp -2.798929886 OK ( 0.58 sec) H2O-geo-dos-1.inp -17.11090886 OK ( 5.92 sec) H2O-geo-dos-2.inp -17.11090886 OK ( 4.63 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ot (136 of 357) done in 252.82 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-3 H+.inp 0.01842623371 OK ( 1.50 sec) H+.TI.inp 0.01842623371 OK ( 0.65 sec) He2H-.inp -0.6421958419 OK ( 1.04 sec) H+-bloechl.inp 0.01842328533 OK ( 0.61 sec) He2H-bloechl-md.inp -0.5385580772 OK ( 1.17 sec) He2H-bloechl.inp -0.3399844872 OK ( 0.67 sec) H2O-bloechl.inp -17.15579834 OK ( 4.95 sec) H2O-bloechl-Spl.inp -17.15578543 OK ( 2.91 sec) H2O-bloechl-restraint.inp -17.14839328 OK ( 4.29 sec) CN.inp 0.751382 OK ( 2.66 sec) rsgrid-dist-1.inp -1.71460241 OK ( 6.14 sec) 2H2O_bsse.inp -0.000221 OK ( 5.42 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.18 sec) 3H2O_bsse.inp -1.271011 OK ( 7.20 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 4.32 sec) OH-H2O-bsse.inp -0.112213 OK ( 29.46 sec) H2O-langevin-1.inp -17.14549194 OK ( 1.68 sec) H2O-langevin-2.inp -17.14566019 OK ( 1.09 sec) H2O-ref-1.inp -17.14023455 OK ( 1.39 sec) H2O-ref-2.inp -17.14023456 OK ( 1.03 sec) H2O-ata.inp -17.14619637 OK ( 1.40 sec) CN-lowdin.inp 1 OK ( 1.66 sec) H-ROKS.inp -0.4743734409 OK ( 1.59 sec) N-ROKS.inp -9.728618982 OK ( 1.80 sec) O2-ROKS.inp -31.8628925 OK ( 4.66 sec) H+solv1.inp -0.1046040392 OK ( 1.53 sec) H2O-solv.inp -14.76967242 OK ( 2.37 sec) H2O-solv2.inp -14.76967242 OK ( 2.41 sec) H2O-xc_none.inp -13.34544294 OK ( 5.48 sec) dynamics.inp -15.53408184 OK ( 0.91 sec) CH3OH.inp - OK ( 4.09 sec) rsgrid-dist-2.inp -17.15330029 OK ( 1.91 sec) rsgrid-dist-3.inp -16.47649111 OK ( 12.37 sec) dynamics-2.inp -17.19699428 OK ( 2.07 sec) ghost_overlap.inp -17.10554013 OK ( 2.93 sec) ghost_overlap_vdw.inp -17.1056153 OK ( 1.23 sec) NO2-mulliken.inp 1 OK ( 3.09 sec) NO2-lowdin.inp 1 OK ( 3.47 sec) O2-UKS-GPW-relax_multip.inp -31.8650921 OK ( 1.42 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069 OK ( 5.97 sec) O2-UKS-OTdiag-relax_multip.inp -31.8650921 OK ( 72.28 sec) CeO2.inp -64.41562845 OK ( 7.33 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-3 (137 of 357) done in 221.32 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756106 OK ( 31.44 sec) H2plus2_implicit_md.inp -0.4805707795 OK ( 14.37 sec) Hplus_dbl_cstr_md.inp -0.2405568842 OK ( 8.86 sec) H2O_dbl_cstr_otcg.inp -17.21985838 OK ( 12.03 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ps-implicit-2-1 (138 of 357) done in 66.71 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-as-1 h2_gapw_2-2.inp -1.127034819 OK ( 6.23 sec) h2_gapw_2-2.inp 4.08763868 OK ( 2.71 sec) h2_gapw_2-3.inp -1.127034819 OK ( 3.59 sec) h2_gapw_2-3.inp 6.34131299 OK ( 3.01 sec) h2_gapw_2-4.inp -1.127034819 OK ( 3.30 sec) h2_gapw_2-4.inp 10.57998079 OK ( 3.13 sec) h2_gapw_pp_2-2.inp -1.126093432 OK ( 2.49 sec) h2_gapw_pp_2-2.inp 4.08440577 OK ( 2.65 sec) h2_gapw_pp_2-3.inp -1.126093432 OK ( 2.93 sec) h2_gapw_pp_2-3.inp 6.33491633 OK ( 3.21 sec) h2_gapw_pp_2-4.inp -1.126093432 OK ( 3.38 sec) h2_gapw_pp_2-4.inp 10.58498318 OK ( 3.23 sec) h2_gpw_pp_2-2.inp -1.12622646 OK ( 2.31 sec) h2_gpw_pp_2-2.inp 4.08481739 OK ( 2.18 sec) h2_gpw_pp_2-3.inp -1.12622646 OK ( 2.54 sec) h2_gpw_pp_2-3.inp 6.33543946 OK ( 2.39 sec) h2_gpw_pp_2-4.inp -1.12622646 OK ( 2.57 sec) h2_gpw_pp_2-4.inp 10.58533205 OK ( 2.69 sec) h2o_gapw_2-2.inp -76.01197041 OK ( 11.06 sec) h2o_gapw_2-2.inp 77.48403318 OK ( 4.06 sec) ch2_gapw_2-3.inp -38.91914381 OK ( 6.98 sec) ch2_gapw_2-3.inp 50.38752329 OK ( 6.79 sec) ch2_gapw_pp_2-3.inp -6.516462275 OK ( 11.65 sec) ch2_gapw_pp_2-3.inp 17.95445524 OK ( 10.83 sec) ch2_gpw_pp_2-3.inp -6.516829326 OK ( 10.37 sec) ch2_gpw_pp_2-3.inp 17.95513292 OK ( 11.92 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-as-1 (139 of 357) done in 128.19 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QMMM/QS/regtest-1 Ar-qmmm.inp -5.238772053 OK ( 3.41 sec) H2O-qmmm-gauss-1.inp -16.55275159 OK ( 20.72 sec) H2O-qmmm-gauss-2.inp -16.8618885 OK ( 2.60 sec) H2O-qmmm-gauss-3.inp -16.83342021 OK ( 2.06 sec) H2O-qmmm-gauss-4.inp -16.82015049 OK ( 7.12 sec) H2O-qmmm-gauss-5.inp -16.8618885 OK ( 1.61 sec) H2O-qmmm-gauss-6.inp -16.78375982 OK ( 1.66 sec) H2O-qmmm-gauss-7.inp -16.8989648 OK ( 2.06 sec) H2O-qmmm-gauss-8.inp -16.87501328 OK ( 1.80 sec) H2O-qmmm-gauss-9.inp -16.69361999 OK ( 1.45 sec) H2O-qmmm-gauss-10.inp -16.76034008 OK ( 1.35 sec) H2O-qmmm-gauss-11.inp -16.59777214 OK ( 2.10 sec) H2O-qmmm-gauss-12.inp -16.85836829 OK ( 1.71 sec) H2O-qmmm-gauss-13.inp -16.67363982 OK ( 1.47 sec) H2O-qmmm-none-1.inp -16.89848143 OK ( 3.35 sec) H2O-qmmm-gauss-14.inp -17.18084344 OK ( 8.43 sec) H2O-qmmm-gauss-15.inp -17.15910596 OK ( 2.06 sec) H2O-qmmm-gauss-16.inp -17.18081304 OK ( 3.70 sec) H2O-qmmm-gauss-17.inp -17.18082639 OK ( 3.31 sec) H2O-qmmm-gauss-18.inp -17.43281064 OK ( 6.50 sec) H2O-qmmm-gauss-19.inp -17.43281064 OK ( 6.39 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414 OK ( 36.63 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.1955262 OK ( 52.88 sec) H2O-qmmm-noelectrostatics.inp -16.86180642 OK ( 2.18 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QMMM/QS/regtest-1 (140 of 357) done in 176.55 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rtp-5 H2O-dens-pulse-1.inp -17.16754063 OK ( 10.55 sec) H2O-dens-pulse-2.inp -17.17094396 OK ( 3.79 sec) H2O-dens-pulse-3.inp -17.17097877 OK ( 3.86 sec) H2O-dens-pulse-4.inp -17.17778822 OK ( 3.16 sec) H2O-dens-pulse-5.inp -17.16699565 OK ( 3.81 sec) H2O-uks-dens-pulse-1.inp -17.16754063 OK ( 6.30 sec) H2O-uks-dens-pulse-2.inp -17.17094397 OK ( 6.53 sec) H2O-uks-dens-pulse-3.inp -17.17097877 OK ( 6.90 sec) H2O-uks-dens-pulse-4.inp -17.17778822 OK ( 5.90 sec) H2O-uks-dens-pulse-5.inp -17.16699568 OK ( 6.15 sec) H2O-charged-dens-pulse-1.inp -16.80277137 OK ( 10.18 sec) H2O-charged-dens-pulse-2.inp -16.80344506 OK ( 6.88 sec) H2O-charged-dens-pulse-3.inp -16.80402085 OK ( 6.88 sec) H2O-charged-dens-pulse-4.inp -16.81031776 OK ( 6.93 sec) H2O-charged-dens-pulse-5.inp -16.80215385 OK ( 6.66 sec) H2O-wfn-mix-dens-pulse-1.inp -16.80397943 OK ( 38.96 sec) H2O-mom-dens-pulse-1.inp -16.77310344 OK ( 18.69 sec) H2O-periodic-dens-pulse-1.inp -17.17071489 OK ( 6.12 sec) H2O-periodic-dens-pulse-2.inp -17.16724674 OK ( 5.69 sec) si8-smearing-rtp-dens.inp -32.38438018 OK ( 15.19 sec) si8-smearing-rtp-dens-pulse-1.inp -30.86382482 OK ( 16.88 sec) H2O-dens-restart.inp -17.17842705 OK ( 2.44 sec) H2O-uks-dens-restart.inp -17.17842705 OK ( 3.14 sec) H2O-charged-dens-restart.inp -16.81087707 OK ( 3.49 sec) H2O-periodic-dens-restart.inp -17.17819966 OK ( 2.74 sec) si8-smearing-rtp-dens-restart.inp -32.37909123 OK ( 7.56 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rtp-5 (141 of 357) done in 215.41 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408423 OK ( 29.73 sec) wfn_mix_1.inp -16.04727679 OK ( 4.70 sec) wfn_mix_2.inp -17.19408423 OK ( 27.21 sec) wfn_mix_3.inp -17.19408423 OK ( 14.83 sec) wfn_mix_4.inp -17.19408423 OK ( 15.25 sec) wfn_mix_loc-0.inp -17.18852592 OK ( 27.49 sec) wfn_mix_loc-1.inp -16.86459884 OK ( 10.93 sec) wfn_mix_loc-2.inp - OK ( 7.10 sec) wfn_mix_loc-3.inp - OK ( 6.25 sec) wfn_mix_loc_mark-0.inp -17.18852592 OK ( 19.25 sec) wfn_mix_loc_mark-1.inp -16.75084005 OK ( 3.31 sec) H2O_excit_emd.inp -16.6780673 OK ( 43.11 sec) H2O-delta-01.inp -16.81088193 OK ( 19.91 sec) H2O-delta-02.inp -17.17819891 OK ( 5.28 sec) H2O-delta-03.inp -16.81088186 OK ( 13.01 sec) H2O-delta-04.inp -17.17819855 OK ( 4.32 sec) H2O_added_mos_emd.inp -17.16616426 OK ( 6.33 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rtp-3 (142 of 357) done in 258.02 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-12 water_3_dist_2.inp -0.000146090953 OK ( 1.04 sec) water_3_dist_3.inp 0.001256719512 OK ( 0.97 sec) water32_hbonds_3.inp -0.01539837161 OK ( 0.39 sec) water32_hbonds_4.inp -0.03060673736 OK ( 0.44 sec) water_massive.inp -6.436711303 OK ( 1.29 sec) water_3_dist_startC.inp -0.0001451899739 OK ( 1.05 sec) acn-3.inp - OK ( 1.32 sec) H2O-fixd-rest.inp 0.002703398955 OK ( 0.32 sec) H2O-fixd-rest-2.inp 0.001136167678 OK ( 0.35 sec) H2O-restraint_1.inp 0.003024104397 OK ( 0.31 sec) H2O-restraint_2.inp 0.005490277321 OK ( 0.30 sec) ethene_colv3.inp 0.004442206606 OK ( 1.31 sec) nh3_4x6_fixd.inp -0.6144864768 OK ( 0.46 sec) water_3_g3x3_fxd.inp -0.0001516805424 OK ( 0.60 sec) test_pair.inp -0.138093944 OK ( 0.13 sec) test_ub1.inp 3.217393655 OK ( 0.09 sec) test_ub2.inp 2.58076086 OK ( 0.08 sec) mfi.inp 0.4338551681 OK ( 1.30 sec) water_3_dist_inter.inp 0.003135908313 OK ( 0.93 sec) water_3_dist_inter2.inp -0.0001504164311 OK ( 0.86 sec) water_3_dist_mix.inp 0.002370362958 OK ( 0.79 sec) H2O-constr_1_ext.inp -2.152502332e-05 OK ( 0.26 sec) H2O-restraint_1_ext.inp 0.003024104397 OK ( 0.25 sec) nh3_4x6_ext.inp -0.448911309 OK ( 0.40 sec) nh3_r4x6_ext.inp -0.4483195094 OK ( 0.48 sec) water_3_g3x3_ext.inp 0.003856618103 OK ( 0.90 sec) water_3_rg3x3_ext.inp 0.001134477568 OK ( 0.93 sec) H2OFe-5_75-3.inp -4.684421864 OK ( 1.07 sec) H2OFe-5_75-4.inp -4.637099051 OK ( 1.06 sec) H2OFe-5_75-5.inp -4.637099051 OK ( 1.07 sec) H2OFe-5_75-6.inp -4.841202702 OK ( 1.12 sec) H2OFe-5_75-7.inp -5.065014024 OK ( 1.04 sec) water_3_dist_2_restr.inp 0.0007059662041 OK ( 0.87 sec) interface.inp -0.5822429949 OK ( 0.18 sec) interface-2.inp - OK ( 0.17 sec) mfi_geo.inp 0.1229559807 OK ( 0.62 sec) mfi_geo2.inp 0.0119785072 OK ( 1.35 sec) mfi_geo3.inp 3.9863e-06 OK ( 1.69 sec) nh3_fixd_x.inp -0.5519559553 OK ( 0.77 sec) nh3_fixd_xy.inp -0.5582159025 OK ( 0.83 sec) nh3_fixd_y.inp -0.5467659097 OK ( 0.89 sec) nh3_fixd_z.inp -0.5588738068 OK ( 0.72 sec) argon_opt_cell.inp -0.1961397898 OK ( 44.89 sec) argon_opt_cell_ks.inp -0.1951755538 OK ( 44.02 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.95 sec) Si_tersoff.inp -4.927865245 OK ( 6.82 sec) nptf_ortho.inp -1.680093647 OK ( 0.62 sec) nptf_ortho_screen.inp -1.680870795 OK ( 0.62 sec) bonded-1.inp 0.00163326996 OK ( 0.17 sec) bonded-2.inp -0.3217066708 OK ( 0.20 sec) ch4legendre.inp 0.0003377303299 OK ( 0.10 sec) bonded-3.inp 0.00168535489 OK ( 0.18 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-12 (143 of 357) done in 129.56 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035427 OK ( 7.24 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251 OK ( 24.17 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833 OK ( 10.65 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251 OK ( 21.60 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035427 OK ( 2.50 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446 OK ( 6.73 sec) H2O-hybrid-cam-lda0.inp -76.47215215 OK ( 2.41 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833 OK ( 18.10 sec) H2O-tpssx_libxc.inp -33.88300963 OK ( 5.76 sec) diamond_br89_libxc_uks.inp -11.06630465 OK ( 11.69 sec) diamond_br89_libxc.inp -11.06581271 OK ( 7.60 sec) H2O-tpss_lsd.inp -34.34060246 OK ( 13.03 sec) H2O-hybrid-wb97x2lp-libxc.inp -16.8994937 OK ( 7.21 sec) H2O-hybrid-wb97x2tqz-libxc.inp -16.91942375 OK ( 4.91 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-libxc (144 of 357) done in 143.58 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-pao-1 H2_ref.inp -1.160920967 OK ( 2.82 sec) H2_pao_exp.inp -1.16092089 OK ( 77.82 sec) H2_pao_fock.inp -1.160920879 OK ( 52.55 sec) H2_pao_rotinv.inp -1.160920882 OK ( 12.16 sec) H2_pao_gth.inp -1.160920854 OK ( 67.42 sec) H2_pao_equi.inp -1.16092089 OK ( 47.74 sec) H2_pao_MD.inp -1.160856221 OK ( 8.69 sec) H2_pao_exp_checkgrad.inp - OK ( 4.71 sec) H2_pao_fock_checkgrad.inp - OK ( 9.01 sec) H2_pao_rotinv_checkgrad.inp - OK ( 6.14 sec) H2_pao_gth_checkgrad.inp - OK ( 39.32 sec) H2_pao_equi_checkgrad.inp - OK ( 7.86 sec) H2_pao_fock_checkforces.inp - OK ( 4.68 sec) H2_pao_rotinv_checkforces.inp - OK ( 6.70 sec) H2O_hybrid_ML.inp -17.18737892 OK ( 6.61 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-pao-1 (145 of 357) done in 354.23 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gw-kpoints G0W0_kpoints_in_self_energy.inp 12.8664 OK ( 20.05 sec) G0W0_kpoints_in_self_energy_at_HSE06.inp 13.3763 OK ( 15.04 sec) G0W0_kpoints_in_self_energy_RI_overlap.inp 12.5625 OK ( 12.77 sec) G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp 15.5355 OK ( 10.83 sec) G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp 15.6116 OK ( 17.10 sec) G0W0_kpoints_in_self_energy_gap_printing.inp 18.7207 OK ( 19.38 sec) G0W0_kpoints_in_self_energy_open_shell.inp 14.0599 OK ( 12.79 sec) G0W0_kpoints_in_self_energy_open_shell.inp 27.6374 OK ( 9.93 sec) G0W0_IH_SOC.inp 17.2636 OK ( 8.95 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gw-kpoints (146 of 357) done in 126.84 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 680.951 OK ( 30.65 sec) O2-UKS-NMR-2.inp 681.487 OK ( 14.59 sec) O2-UKS-NMR-3.inp 681.337 OK ( 13.61 sec) O2-UKS-NMR-4.inp 714.209 OK ( 3.87 sec) O2-UKS-NMR-5.inp 681.487 OK ( 13.32 sec) O2-UKS-NMR-6.inp 681.551 OK ( 13.37 sec) O2-UKS-NMR-7.inp 681.246 OK ( 12.96 sec) O2-UKS-NMR-8.inp 681.472 OK ( 31.69 sec) O2-UKS-NMR-9.inp 681.319 OK ( 11.13 sec) O2-UKS-NMR-10.inp 681.278 OK ( 13.85 sec) O2-UKS-NMR-11.inp 681.486 OK ( 13.45 sec) O2-UKS-NMR-12.inp 683.008 OK ( 14.76 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-nmr-uks-1 (147 of 357) done in 187.24 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-scalable-gw 01_G0W0_periodic_H2O.inp 9.855 OK ( 7.77 sec) 02_G0W0_IH_SOC_LDOS.inp 17.813 OK ( 6.12 sec) 02_G0W0_IH_SOC_LDOS.inp 11.344 OK ( 4.00 sec) 03_G0W0_bandstructure_IH_chain.inp 21.977 OK ( 11.57 sec) 04_G0W0_SOC_TeH_chain_open_shell_kp_extrapol.inp 5.178 OK ( 8.21 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp 5.178 OK ( 3.31 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp 0.306 OK ( 3.91 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp 5.134 OK ( 2.78 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-scalable-gw (148 of 357) done in 47.66 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-xc 1He_PBE.inp -2.892132545 OK ( 0.31 sec) 1He_PBEsol.inp -2.857059742 OK ( 0.06 sec) 1He_PBE0.inp -2.894541926 OK ( 0.21 sec) 1He_PBEsol0.inp -2.870771313 OK ( 0.04 sec) 3He_PBE.inp -1.898978065 OK ( 0.03 sec) 3He_PBEsol.inp -1.865368394 OK ( 0.05 sec) 3He_PBE0.inp -1.898189559 OK ( 0.20 sec) 3He_PBEsol0.inp -1.874085009 OK ( 0.05 sec) 1Ne_PBE.inp -128.8312029 OK ( 0.05 sec) 1Ne_PBEsol.inp -128.4920821 OK ( 0.05 sec) 1Ne_PBE0.inp -128.8360414 OK ( 0.06 sec) 1Ne_PBEsol0.inp -128.5969814 OK ( 0.07 sec) 1H2_PBE.inp -1.158884432 OK ( 10.83 sec) 3H2_PBE.inp -0.7952706724 OK ( 16.46 sec) 1H2_PBEsol.inp -1.140600615 OK ( 10.69 sec) 3H2_PBEsol.inp -0.7757007453 OK ( 18.06 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-xc (149 of 357) done in 57.22 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/SE/regtest-3-2 H2_check.inp -0.0371156628 OK ( 0.54 sec) O2.inp -23.35034419 OK ( 8.49 sec) H2O-3.inp -23.37414918 OK ( 30.42 sec) N3-rp_colvar.inp -270.2156344 OK ( 83.88 sec) Periclase.inp -44.9984819 OK ( 11.05 sec) Periclase_2.inp -42.82308224 OK ( 13.63 sec) H2O-MNDO-KDSOd.inp -351.3790806 OK ( 10.55 sec) LM-KSDO.inp -5270.281693 OK ( 28.16 sec) LM-KSDO-D.inp -5270.377102 OK ( 27.48 sec) SiO2.inp -2190.754856 OK ( 23.49 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/SE/regtest-3-2 (150 of 357) done in 237.69 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-kp-1 c_1.inp -45.1038466 OK ( 6.60 sec) c_2.inp -45.68042106 OK ( 13.89 sec) c_3.inp -45.66762356 OK ( 8.30 sec) c_4.inp -45.66762356 OK ( 7.43 sec) c_5.inp -46.02680479 OK ( 4.31 sec) c_6.inp -45.65758014 OK ( 4.07 sec) c_gapw.inp -302.0626071 OK ( 6.55 sec) c_gapwxc.inp -45.66746891 OK ( 7.75 sec) cn_1.inp -49.27303753 OK ( 10.56 sec) c_dos.inp -45.65703654 OK ( 13.85 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-kp-1 (151 of 357) done in 83.32 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp - RUNTIME FAIL ( 17.22 sec) evGW_H2O_PBE_default_values.inp - RUNTIME FAIL ( 17.18 sec) G0W0_H2O_PBE_GAPW.inp - RUNTIME FAIL ( 16.38 sec) G0W0_H2O_PBE0.inp - RUNTIME FAIL ( 16.43 sec) G0W0_H2O_PBE0_30_pts.inp - RUNTIME FAIL ( 22.69 sec) G0W0_H2O_PBE0_30_pts_minimax_regularization.inp - RUNTIME FAIL ( 21.34 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp - RUNTIME FAIL ( 17.97 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp - RUNTIME FAIL ( 16.99 sec) G0W0_H2O_PBE_periodic.inp - RUNTIME FAIL ( 16.02 sec) G0W0_OH_PBE.inp - RUNTIME FAIL ( 22.86 sec) G0W0_OH_PBE_svd.inp - RUNTIME FAIL ( 24.50 sec) G0W0_OH_PBE_ADMM.inp - RUNTIME FAIL ( 44.16 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gw-cubic (152 of 357) done in 253.75 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-almo-2 almo-fullx.inp -137.6538696 OK ( 9.74 sec) almo-no-deloc.inp -137.5573048 OK ( 2.87 sec) s-almo-no-deloc.inp - RUNTIME FAIL ( 10.66 sec) s-almo-no-deloc-odd-ne.inp - RUNTIME FAIL ( 12.86 sec) FH-chain.inp -98.10832 OK ( 10.67 sec) ion-pair.inp - RUNTIME FAIL ( 42.90 sec) LiF.inp -127.5393195 OK ( 47.23 sec) zero-electron-frag.inp -98.72860526 OK ( 19.41 sec) matrix-iterate.inp -127.3791245 OK ( 21.50 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-almo-2 (153 of 357) done in 177.84 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109 OK ( 13.10 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 8.31 sec) c2h2-gpw-off.inp -12.47387109 OK ( 8.40 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.79 sec) c2h2-gpw-reduce.inp -12.47387109 OK ( 10.86 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 9.62 sec) c2h2-gpw-restore.inp -12.47387109 OK ( 7.52 sec) c2h2-gpw-restore.inp 0.261219 OK ( 9.07 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-lvlshift (154 of 357) done in 76.66 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-kp-2 Ar_1.inp - OK ( 41.43 sec) Ar_2.inp -1055.791708 OK ( 1.38 sec) Ar_3.inp -1055.305264 OK ( 2.43 sec) Al_1_4.inp -8.279315966 OK ( 31.41 sec) H_sym.inp - OK ( 2.36 sec) cc1.inp -45.6476139 OK ( 16.13 sec) cc2.inp -46.0362557 OK ( 16.52 sec) C_bs.inp -11.26359819 OK ( 2.04 sec) C_band1.inp -45.08915811 OK ( 9.18 sec) C_band2.inp -45.08915811 OK ( 7.87 sec) C_band3.inp -45.08903831 OK ( 16.26 sec) ccn1.inp 12.8455 OK ( 6.85 sec) ccn2.inp 12.8456 OK ( 7.38 sec) ccn3.inp 3.7586 OK ( 4.32 sec) ccn4.inp 3.7586 OK ( 5.15 sec) cc2_lri.inp -55.63725191 OK ( 9.99 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-kp-2 (155 of 357) done in 180.72 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.368509641 OK ( 25.84 sec) CH3-PBE0.inp -7.369362463 OK ( 12.39 sec) CH3-PBE0_TC.inp -7.358801267 OK ( 24.04 sec) CH4-HSE06.inp -8.077521728 OK ( 12.32 sec) CH4-HSE06_2.inp -8.077521728 OK ( 8.14 sec) CH4-HSE06_TC_2.inp -8.077521728 OK ( 12.81 sec) CH4-rsLDA.inp -8.480911466 OK ( 8.79 sec) CH4-PBE0.inp -8.078590575 OK ( 5.58 sec) CH4-PBE0_TC.inp -8.064936474 OK ( 8.83 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hfx-wfn-fitting (156 of 357) done in 118.73 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gapw-1 CO.inp -110.2423313 OK ( 3.68 sec) CO_xastphh.inp -100.2517107 OK ( 13.86 sec) CO_xastphh_r.inp -90.51322995 OK ( 7.49 sec) CO_xastpfh.inp -79.09997117 OK ( 6.18 sec) CH3SH_xastpfh_overlap.inp -430.5191253 OK ( 85.49 sec) CH3SH_xastpfh_list.inp -430.5190793 OK ( 11.91 sec) c8_pmix_gapw_all.inp -302.6337674 OK ( 7.41 sec) c8_pmix_gapw_all_xashh.inp -297.7708829 OK ( 25.11 sec) c8_broy_gapw_all.inp -303.719427 OK ( 1.34 sec) c8_broy_gapw_all_xashh.inp -294.5732141 OK ( 4.35 sec) CO_xastpfh_gsot.inp -79.09997114 OK ( 14.98 sec) CO_xastpflex.inp -104.7756481 OK ( 13.25 sec) CO_xastpflex_c0.3l0.7.inp -96.3502757 OK ( 2.21 sec) CO_xastpflex_c0.3.inp -96.24333753 OK ( 2.34 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gapw-1 (157 of 357) done in 199.60 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943505 OK ( 5.74 sec) H2O-trunc-auto.inp -75.99943505 OK ( 2.36 sec) H2O-coul-0.inp -76.02314791 OK ( 2.12 sec) H2O-trunc-auto-md.inp -75.23859766 OK ( 8.69 sec) CH3-trunc-auto.inp -39.13005531 OK ( 6.20 sec) CH3-trunc-1.inp -39.3611631 OK ( 7.31 sec) CH3-trunc-auto-md.inp -38.7264302 OK ( 8.72 sec) CH3-coul-0.inp -39.3991023 OK ( 4.89 sec) h2o-respa.inp -76.02310919 OK ( 20.32 sec) h2o-respa_restart.inp -76.02267217 OK ( 13.06 sec) H2O-id-auto.inp -88.00800459 OK ( 2.05 sec) graphene_periodic_XY.inp -77.25992466 OK ( 4.26 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hfx-periodic (158 of 357) done in 85.72 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QMMM/SE/regtest water_3.inp -12.77734717 OK ( 2.66 sec) mol.inp -71.38319575 OK ( 21.82 sec) h2_dbg_0.inp -0.007521270062 OK ( 0.39 sec) h2_dbg_1.inp 0.07449104436 OK ( 0.36 sec) h2_dbg_-2_2.inp -316.5142764 OK ( 0.12 sec) h2_dbg_-2.inp -14.74473538 OK ( 0.85 sec) water_3_fdbg.inp -348.9415046 OK ( 4.09 sec) water_3_fdbg_inv.inp -352.1282891 OK ( 2.78 sec) water_3_full.inp -12.81907199 OK ( 1.83 sec) water_3_full_num.inp -12.81907197 OK ( 2.26 sec) water_3_NOwalls.inp -12.79070273 OK ( 7.81 sec) water_3_walls.inp -12.77641355 OK ( 10.43 sec) water_3_walls_q.inp -12.78669775 OK ( 7.27 sec) zwitt.inp -33.63388758 OK ( 18.49 sec) mol_CSVR_gen1.inp -37.69049291 OK ( 10.73 sec) mol_CSVR_gen2.inp -37.67509074 OK ( 10.08 sec) mol_CSVR_gen3.inp -37.7007452 OK ( 9.94 sec) mol_sph_cut.inp -70.70969683 OK ( 7.25 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QMMM/SE/regtest (159 of 357) done in 119.16 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.623765 OK ( 44.31 sec) ZrF2-PM6.inp -986.0593459 OK ( 9.41 sec) Hg_cat.inp -17.608732 OK ( 1.46 sec) Hg_dicat.inp 679.8632992 OK ( 0.24 sec) Hg_dicat2.inp 679.8632992 OK ( 0.24 sec) Hg_dicat3.inp 679.8632992 OK ( 0.17 sec) Fe2.inp -841.181107 OK ( 1.99 sec) FeC.inp -545.0581636 OK ( 2.08 sec) FeH_1cat.inp -427.8308881 OK ( 2.05 sec) FeH_7cat.inp -144.3256927 OK ( 2.21 sec) FeH_8cat.inp -46.77363825 OK ( 0.49 sec) FeH_9cat.inp 11798.83944 OK ( 0.10 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33142 OK ( 15.43 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.623765 OK ( 23.61 sec) CH3Cl2.inp -675.2459016 OK ( 20.91 sec) c2h5cl.inp -567.9566287 OK ( 106.93 sec) sio2.inp -655.2614716 OK ( 11.69 sec) stp1.inp -1789.847133 OK ( 8.46 sec) stp2.inp -1866.81 OK ( 1.38 sec) stp3.inp -1830.577374 OK ( 1.04 sec) stp4.inp -1855.59206 OK ( 0.87 sec) stp6.inp -1789.847133 OK ( 0.74 sec) scan_zn_1w_cp2k.inp -282.3112995 OK ( 10.47 sec) zn_1w_debug.inp -329.2945494 OK ( 28.32 sec) H2O-32.inp -10178.11028 OK ( 3.70 sec) O2-UKS-MNDO-relax_multip.inp -641.5977811 OK ( 1.09 sec) 2h2o_disp1.inp -649.0517455 OK ( 1.83 sec) 2h2o_disp2.inp -649.0517455 OK ( 0.25 sec) 2h2o_disp3.inp -649.1404769 OK ( 0.59 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/SE/regtest-2-2 (160 of 357) done in 302.06 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-lri h2o_lri01_only_es.inp 0.941247 OK ( 21.17 sec) h2o_lri02_es_and_gs.inp 0.942154 OK ( 18.15 sec) h2o_hfxlr.inp 0.216753 OK ( 8.37 sec) h2o_t01.inp 0.247964 OK ( 6.57 sec) h2o_t02.inp 0.236972 OK ( 6.70 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-lri (161 of 357) done in 60.95 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349885 OK ( 22.83 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212145 OK ( 24.32 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452 OK ( 3.10 sec) CH2O_tddfpt_stda-pbe-s_doexchange.inp 0.155105 OK ( 3.30 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483 OK ( 9.27 sec) CH2O_stda-xtb-s.inp 0.0779158 OK ( 0.65 sec) CH2O_stda-dip.inp 0.0779158 OK ( 0.70 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658 OK ( 9.16 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329 OK ( 9.27 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565 OK ( 2.17 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391 OK ( 3.59 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489 OK ( 4.12 sec) H2O_tddfpt_stda-s-1.inp 0.173021 OK ( 2.59 sec) NO_tddfpt_stda-s-1.inp 0.375613 OK ( 5.55 sec) water_xTB.inp 0.125917 OK ( 15.76 sec) water_xTBi_NTO.inp 0.125917 OK ( 9.61 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-stda (162 of 357) done in 126.00 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-opt geo_opt_bfgs.inp -35.28242207 OK ( 0.64 sec) geo_opt_cg_2pnt.inp -35.28242212 OK ( 0.41 sec) geo_opt_cg_fit.inp -35.28242213 OK ( 0.97 sec) geo_opt_cg_gold.inp -35.28242213 OK ( 1.16 sec) geo_opt_lbfgs.inp -35.28242213 OK ( 0.32 sec) cell_opt_direct_bfgs.inp -35.64408421 OK ( 1.01 sec) cell_opt_direct_cg_2pnt.inp -35.64408421 OK ( 1.02 sec) cell_opt_direct_cg_gold.inp -35.6440842 OK ( 3.11 sec) cell_opt_direct_lbfgs.inp -35.6440842 OK ( 0.72 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.64408417 OK ( 8.03 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.64408415 OK ( 2.37 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.6440842 OK ( 4.45 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.6440842 OK ( 3.63 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.6440842 OK ( 1.34 sec) cs_geo_opt_bfgs.inp -34.16577569 OK ( 2.03 sec) cs_geo_opt_cg_2pnt.inp -34.16577586 OK ( 0.69 sec) cs_geo_opt_cg_fit.inp -34.16577584 OK ( 1.22 sec) cs_geo_opt_cg_gold.inp -34.16577584 OK ( 1.22 sec) cs_geo_opt_lbfgs.inp -34.16577567 OK ( 0.27 sec) cs_cell_opt_direct_bfgs.inp -34.18739587 OK ( 1.76 sec) cs_cell_opt_direct_cg_2pnt.inp -34.18739587 OK ( 0.94 sec) cs_cell_opt_direct_cg_gold.inp -34.18739587 OK ( 3.98 sec) cs_cell_opt_direct_lbfgs.inp -34.18739587 OK ( 0.56 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.18739492 OK ( 3.53 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.18739569 OK ( 1.20 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.18739586 OK ( 3.02 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.18739587 OK ( 2.81 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.18739578 OK ( 1.83 sec) mc_cs_geo_opt_lbfgs.inp -136.6631049 OK ( 0.83 sec) cell_sym_cubic.inp -129.1224791 OK ( 3.34 sec) cell_sym_hexagonal_gamma_120.inp -129.0520653 OK ( 3.35 sec) cell_sym_hexagonal_gamma_60.inp -129.0520653 OK ( 2.50 sec) cell_sym_hexagonal.inp -129.0520653 OK ( 2.57 sec) cell_sym_monoclinic.inp -129.2863703 OK ( 2.58 sec) cell_sym_monoclinic_gamma_ab.inp -129.2369267 OK ( 2.11 sec) cell_sym_none.inp -129.2863703 OK ( 2.08 sec) cell_sym_orthorhombic.inp -129.2863695 OK ( 2.42 sec) cell_sym_rhombohedral.inp -129.0343711 OK ( 1.98 sec) cell_sym_tetragonal_ab.inp -129.2369244 OK ( 1.72 sec) cell_sym_tetragonal_ac.inp -129.2219503 OK ( 1.80 sec) cell_sym_tetragonal_bc.inp -129.1231861 OK ( 2.02 sec) cell_sym_tetragonal.inp -129.2369243 OK ( 2.09 sec) cell_sym_triclinic.inp -129.2863703 OK ( 1.99 sec) cell_opt_constraint_none.inp -1210.562919 OK ( 1.30 sec) cell_opt_constraint_xy.inp -1210.460826 OK ( 2.14 sec) cell_opt_constraint_z.inp -1210.524637 OK ( 1.62 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-opt (163 of 357) done in 92.67 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506 OK ( 7.96 sec) H2O-gapw-all.inp -75.88129901 OK ( 8.82 sec) H2O-gapw-all_localize.inp 7.028820965 OK ( 8.27 sec) H2O-gapw-all_localize_crazy.inp 7.028820964 OK ( 9.87 sec) H2O-gapw-all_loc_list.inp 6.987603746 OK ( 10.68 sec) H2O-gapwxc-gth.inp -17.16421781 OK ( 8.93 sec) H2S-gapw.inp -11.26886318 OK ( 7.34 sec) HF_gapw_all_LB.inp -98.78814781 OK ( 7.13 sec) OF_gapw_all_lsd_LB.inp -174.1009373 OK ( 9.55 sec) H-gapw-all.inp -0.4930318067 OK ( 5.83 sec) He2-all.inp -5.003985211 OK ( 11.04 sec) He2-all-md.inp -5.0291507 OK ( 15.75 sec) H2O-gapw-gth-pvh.inp -17.16034506 OK ( 7.09 sec) H2O-gapw-all_noortho.inp -75.88145711 OK ( 7.79 sec) H2O-gapw-all_localize_noortho.inp 7.031761159 OK ( 7.34 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.031761168 OK ( 7.73 sec) Be_GAPW.inp -14.78558414 OK ( 7.71 sec) Na_atom.inp -154.8056356 OK ( 12.12 sec) h2o_dist.inp -17.10541211 OK ( 7.46 sec) H2S-gapw-gop.inp -11.25667349 OK ( 8.99 sec) H2S-gapw-ot.inp -11.0331865 OK ( 10.18 sec) H2S-gapw-gop-ot.inp -11.25777226 OK ( 11.88 sec) xrd.inp - OK ( 9.05 sec) HF_gapw_TPSS.inp -100.3825613 OK ( 10.41 sec) HF_voronoi.inp -24.76685071 OK ( 14.56 sec) HF_all_voronoi.inp -99.8189293 OK ( 16.08 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gapw (164 of 357) done in 249.56 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/MC/regtest MC_QS.inp -51.34794469 OK ( 6.62 sec) MC_QS_restart.inp -51.34909 OK ( 4.13 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.58 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.61 sec) GEMC_swap_box1.inp 0.558722 OK ( 2.98 sec) canonical.inp 0.55333815 OK ( 0.16 sec) canonical_bias.inp 0.38566238 OK ( 0.69 sec) virial.inp -723.498 OK ( 0.89 sec) hmc.inp -2.49775342 OK ( 11.03 sec) MC_QS_cluster.inp -123.5071437 OK ( 46.38 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/MC/regtest (165 of 357) done in 76.07 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.18255767 OK ( 23.24 sec) RI_MP2_H2O_MME.inp -17.05423699 OK ( 8.59 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.0568514 OK ( 8.35 sec) RI_MP2_CH3.inp -7.284101371 OK ( 28.66 sec) RI_MP2_CH3_single_group.inp -7.284101371 OK ( 21.28 sec) RI_MP2_CH3_auto.inp -7.28398619 OK ( 8.08 sec) RI_MP2_H2O_svd.inp -17.04948563 OK ( 5.71 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-mp2 (166 of 357) done in 103.90 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gapw-4 CO.inp -111.9885366 OK ( 4.31 sec) CO_xastpxfh.inp -92.34078808 OK ( 13.89 sec) CO_xastpxfh_locall.inp -92.76703521 OK ( 5.31 sec) CO_xastpxfh_150Ry.inp -92.84739366 OK ( 5.84 sec) CO_xastpxfh_pdos.inp -92.34078808 OK ( 12.43 sec) H2O_gpw.inp -17.10774258 OK ( 8.00 sec) Ne-BP.inp -128.0434604 OK ( 1.69 sec) H2O_gpw_full_gapw.inp -17.10774258 OK ( 3.95 sec) H2O_Onopaw.inp -17.10774258 OK ( 4.02 sec) H2O_allnopaw.inp -16.14000417 OK ( 93.12 sec) H2O_Hnopaw_pp.inp -14.674615 OK ( 1.59 sec) H_hf_gapw_forcepaw.inp -0.424276506 OK ( 1.66 sec) H_hf_gapw_nopaw.inp -0.4241931287 OK ( 1.02 sec) H_hf_gapw_nopaw_full.inp -0.4241931287 OK ( 0.89 sec) H2O_Onopaw_gop.inp -17.10699809 OK ( 6.81 sec) Fe.inp -1169.322616 OK ( 4.67 sec) H2O_constant_extpot_GAPW.inp -17.15693243 OK ( 2.97 sec) H2O_uniform_efield_GAPW.inp -17.15696477 OK ( 2.29 sec) O2_xas_beta_spin.inp - RUNTIME FAIL ( 5.26 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gapw-4 (167 of 357) done in 179.70 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-nmr-6 ch4-gapw-1.inp 332.896 OK ( 10.25 sec) ch4-gapw-2.inp 333.015 OK ( 2.62 sec) ch4-gapw-3.inp 333.051 OK ( 5.58 sec) ch4-gapw-4.inp 333.493 OK ( 5.66 sec) ch4-gapw-5.inp 290.901 OK ( 1.89 sec) no-gapw-1.inp 1634.5 OK ( 16.46 sec) no-gapw-2.inp 13170.6 OK ( 3.63 sec) no-gapw-3.inp 13191.1 OK ( 9.32 sec) no-gapw-4.inp 333.318 OK ( 12.32 sec) no-gapw-5.inp 16350.1 OK ( 2.68 sec) ch4-gapw-1-distributed.inp 332.896 OK ( 4.45 sec) ch4-gapw-1-replicated.inp 332.896 OK ( 4.62 sec) no-gapw-1-distributed.inp 1634.62 OK ( 12.99 sec) no-gapw-1-replicated.inp 1586.56 OK ( 82.76 sec) w2_qmmm-1.inp 229.358 OK ( 14.83 sec) w2_qmmm-2.inp 230.058 OK ( 7.59 sec) w2_qmmm-3.inp 230.14 OK ( 3.48 sec) ch4-gapw-gpw-1.inp 163.314 OK ( 5.12 sec) no-gapw-gpw-1.inp 1618.59 OK ( 8.90 sec) h2-gapw-1.inp 23.6339 OK ( 2.49 sec) ch3m-gapw-1.inp 424.976 OK ( 4.20 sec) ch3p-gapw-1.inp 692.084 OK ( 6.03 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-nmr-6 (168 of 357) done in 227.87 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.4955367553 OK ( 14.87 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703449 OK ( 16.66 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711206 OK ( 10.43 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703449 OK ( 9.26 sec) MD-1.inp -8.090700101 OK ( 25.45 sec) MD-2_OT.inp -8.088156907 OK ( 13.75 sec) MD-2_no_OT.inp -8.088175947 OK ( 13.51 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-admm-4 (169 of 357) done in 103.93 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754473 OK ( 22.73 sec) argon06.inp -85.18920857 OK ( 9.50 sec) argon07.inp -85.02497818 OK ( 16.38 sec) argon08.inp -85.02306261 OK ( 16.84 sec) argon09.inp -85.02787776 OK ( 12.18 sec) argon10.inp -85.0278647 OK ( 5.77 sec) argon11.inp -84.67837137 OK ( 7.15 sec) argon12.inp -84.67843112 OK ( 8.18 sec) argon13.inp -84.81673426 OK ( 6.79 sec) argon14.inp -84.69943318 OK ( 2.08 sec) argon-beef.inp -42.46387625 OK ( 11.12 sec) dftd3bj_t1.inp -0.003551237838 OK ( 2.07 sec) dftd3bj_t2.inp -0.0589735622 OK ( 3.34 sec) dftd3bj_t3.inp -0.001124240038 OK ( 5.87 sec) dftd3bj_t4.inp -84.29833903 OK ( 3.05 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-dft-vdw-corr-3 (170 of 357) done in 133.03 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-kp-hfx-ri diamond_gapw_tc.inp -75.31778515 OK ( 4.16 sec) diamond_gpw_extRI.inp -8.128239211 OK ( 1.65 sec) hBN_gapw_ovlp.inp -86.21359974 OK ( 3.06 sec) hBN_gapw_tc.inp -77.58814416 OK ( 3.32 sec) hBN_gpw_pbe0.inp -11.61535281 OK ( 1.99 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-kp-hfx-ri (171 of 357) done in 14.18 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.04511253985 OK ( 0.61 sec) multipole_dip_qu.dbg_f_real.inp 0.04511287382 OK ( 3.39 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929 OK ( 1.42 sec) multipole_dipole.dbg_f.inp -0.3863523169 OK ( 1.22 sec) multipole_dipole.dbg_f_real.inp -0.3863519829 OK ( 1.26 sec) multipole_dipole.dbg_f_rec.inp -0.3875468693 OK ( 1.54 sec) multipole_quadrupole.dbg_f.inp -0.9649256212 OK ( 0.98 sec) multipole_quadrupole.dbg_f_real.inp -0.9649256212 OK ( 2.89 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475286 OK ( 2.03 sec) deca_ala_avg2.inp -1.046403931 OK ( 0.49 sec) deca_ala_noavg.inp -1.036150905 OK ( 0.28 sec) multipole_ch_dip.dbg_st.inp 1.3963e-08 OK ( 1.38 sec) multipole_ch_dip_qu.dbg_st.inp 3.6253e-08 OK ( 0.85 sec) multipole_ch_qu.dbg_st.inp 5.1385e-08 OK ( 0.92 sec) multipole_charge.dbg_st.inp 1.737e-09 OK ( 0.20 sec) multipole_dip_qu.dbg_st.inp 3.2576e-08 OK ( 0.76 sec) multipole_dipole.dbg_st.inp 1.0655e-08 OK ( 1.45 sec) multipole_quadrupole.dbg_st.inp 5.7912e-08 OK ( 1.50 sec) water_charge_no_array.inp -0.0003964367484 OK ( 2.14 sec) water_charge_array.inp -0.0003964367484 OK ( 1.25 sec) water_charge_no_array_ewald.inp -0.0003964974328 OK ( 0.91 sec) water_charge_array_ewald.inp -0.0003964974328 OK ( 1.03 sec) water_charge_no_array_pme.inp -0.0003964366851 OK ( 1.64 sec) water_charge_array_pme.inp -0.0003964366851 OK ( 1.55 sec) argon_atprop.inp -0.2112299639 OK ( 4.83 sec) water_atprop_spme.inp 0.003747604587 OK ( 1.80 sec) water_atprop_pme.inp 0.003755557608 OK ( 5.62 sec) water_atprop_ewald.inp 0.003756647045 OK ( 0.94 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-1-4 (172 of 357) done in 44.88 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-kp-hfx-ri-admm hBN_gapw_lsd.inp -12.02609528 OK ( 10.22 sec) hBN_gpw_pbe0.inp -11.41968066 OK ( 5.70 sec) LiH_gapw_pbex.inp -7.64612134 OK ( 10.46 sec) LiH_gpw_none.inp -6.189964615 OK ( 6.72 sec) diamond_admmp.inp -9.59706699 OK ( 9.43 sec) diamond_admmq.inp -10.06148326 OK ( 10.18 sec) diamond_admms.inp -79.26273916 OK ( 12.81 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-kp-hfx-ri-admm (173 of 357) done in 65.52 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-kp-hfx-ri-2 diamond_gapw_tc.inp -75.01628107 OK ( 9.27 sec) diamond_gpw_stress.inp -0.4128443134 OK ( 6.80 sec) hBN_gapw_ovlp.inp -86.26018559 OK ( 15.90 sec) hBN_gpw_pbe0.inp -8.628406067 OK ( 11.19 sec) LiH_gapw_stress.inp -2.201686804 OK ( 8.95 sec) He_debug.inp - OK ( 20.87 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-kp-hfx-ri-2 (174 of 357) done in 72.98 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-almo-md almo-md-full-scf.inp -136.7058452 OK ( 15.56 sec) almo-md-full-x-then-scf.inp -136.9860951 OK ( 18.05 sec) almo-md-no-aspc.inp -136.4734843 OK ( 6.60 sec) xalmo-scf-md.inp -136.7055993 OK ( 12.38 sec) almo-md.inp -136.6225825 OK ( 7.30 sec) almo-md-wannier.inp -136.473479 OK ( 9.29 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-almo-md (175 of 357) done in 69.19 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.96344485 OK ( 12.93 sec) H2O-hfx-identity.inp -76.00818469 OK ( 4.60 sec) H2O-hfx-periodic-ri-truncated.inp - RUNTIME FAIL ( 14.68 sec) H2O-hybrid-b3lyp.inp -76.15902937 OK ( 5.10 sec) CH-hfx-ri-mo.inp -37.92293656 OK ( 11.15 sec) CH-hfx-ri-rho.inp -38.26515058 OK ( 8.22 sec) CH3-ADMM.inp -7.36918745 OK ( 16.80 sec) CH3-hfx-converged.inp -7.213172101 OK ( 17.71 sec) Ne-hybrid-periodic-shortrange.inp -772.9611325 OK ( 18.47 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hfx-ri (176 of 357) done in 109.66 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-kp-hfx-ri-admm-2 hBN_gpw_pbe0.inp -8.118837307 OK ( 11.31 sec) LiH_gapw_pbex.inp -7.795753992 OK ( 19.10 sec) LiH_gpw_none.inp -5.3888826 OK ( 17.71 sec) hBN_gapw_lsd_stress.inp -1.166170665 OK ( 16.73 sec) diamond_admmp.inp -7.517321453 OK ( 10.26 sec) diamond_admms.inp -75.91644865 OK ( 14.62 sec) diamond_admmq.inp -8.805377086 OK ( 10.05 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-kp-hfx-ri-admm-2 (177 of 357) done in 99.78 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599999 OK ( 8.34 sec) 2H2O_dpa_2.inp -34.38595133 OK ( 5.54 sec) 2H2O_dpa_3.inp -34.38555806 OK ( 6.18 sec) 2H2O_dpa_4.inp -34.32111655 OK ( 5.16 sec) 2H2O_dpa_5.inp -34.38555812 OK ( 10.33 sec) 2H2O_dpa_6.inp -34.32111664 OK ( 6.52 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-lrigpw-2 (178 of 357) done in 42.06 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-pol H2O-dimer-dangchang.inp -0.007071494644 OK ( 0.27 sec) H2OandI-dangchang.inp -2.649722647 OK ( 8.15 sec) deca_cg.inp -0.7108721183 OK ( 0.26 sec) deca_sc.inp -0.2527794713 OK ( 0.39 sec) ethanol_cg.inp -0.09237742877 OK ( 0.06 sec) ethanol_sc.inp -0.09237742877 OK ( 0.08 sec) nacl_cg.inp -160.3038542 OK ( 1.23 sec) nacl_sc.inp -160.3038542 OK ( 1.89 sec) quartz_cg.inp 11.09106256 OK ( 11.94 sec) quartz_sc.inp 11.09106257 OK ( 12.28 sec) flibe.inp -1.175120404 OK ( 0.36 sec) fli_small1.inp 1.310083444 OK ( 0.07 sec) fli_small2.inp -0.280532103 OK ( 0.08 sec) fli_small3.inp -0.2042610216 OK ( 0.09 sec) KCl.inp -24.17934865 OK ( 2.60 sec) H2O-dimer-dangchang-2.inp -0.007071494644 OK ( 0.13 sec) H2O-dimer-ref.inp - OK ( 0.09 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-pol (179 of 357) done in 39.98 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/SE/regtest-2-1 H2O-MNDO.inp -351.4106285 OK ( 2.29 sec) c2h4.inp -311.7837339 OK ( 2.20 sec) ch2o.inp -475.5869878 OK ( 0.38 sec) ch4.inp -180.0547149 OK ( 0.20 sec) ch4-restart.inp -180.0547149 OK ( 0.08 sec) h2o.inp -348.5620132 OK ( 0.68 sec) h2o_lsd.inp -348.5620132 OK ( 0.98 sec) h2op.inp -325.3545797 OK ( 1.66 sec) hcn.inp -346.4968612 OK ( 1.79 sec) hf.inp -499.9850666 OK ( 0.92 sec) nh4.inp -256.9896545 OK ( 0.35 sec) st.inp -2068.332961 OK ( 5.04 sec) ch4-ot.inp -180.0538543 OK ( 1.46 sec) h2o_lsd-ot.inp -348.5620131 OK ( 14.54 sec) O-ROKS.inp -316.09952 OK ( 0.12 sec) O2-ROKS.inp -641.5694794 OK ( 1.75 sec) NO2-ROKS.inp -746.4119576 OK ( 1.57 sec) hf_z.inp -499.2811363 OK ( 0.81 sec) h2o_meta.inp -12.75886154 OK ( 7.03 sec) H2O-PDDG.inp -327.8774772 OK ( 0.14 sec) b2h6_pm6.inp -191.2693215 OK ( 0.61 sec) ch2o_pm6.inp -440.2305129 OK ( 0.52 sec) hcn_pm6.inp -314.5286831 OK ( 0.45 sec) md.inp -233.396761 OK ( 4.81 sec) O2-ROKS-PM6.inp -580.1458878 OK ( 1.01 sec) hcl.inp -279.2212295 OK ( 8.74 sec) hcl_ot.inp -279.2247195 OK ( 25.75 sec) hcl_z.inp -279.2140302 OK ( 9.37 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/SE/regtest-2-1 (180 of 357) done in 95.24 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066 OK ( 26.54 sec) H2_dist_0.9_pao.inp -1.15369683 OK ( 14.99 sec) H2_dist_1.2_pao.inp -1.105593016 OK ( 14.38 sec) H2_dist_0.9_GP.inp -1.153605591 OK ( 0.71 sec) H2_dist_0.9_NN.inp -1.153602374 OK ( 2.04 sec) H2_dist_0.9_LAZY.inp -1.153510619 OK ( 0.81 sec) H2_GP_pot_checkforces.inp - OK ( 4.97 sec) H2_GP_overlap_checkforces.inp - OK ( 7.86 sec) H2_GP_r12_checkforces.inp - OK ( 5.09 sec) H2_LAZY_checkforces.inp - OK ( 5.06 sec) H2_NN_r12_checkforces.inp - OK ( 6.78 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-pao-4 (181 of 357) done in 89.24 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.953328489 OK ( 5.98 sec) HeH-water-cdft-state-1.inp - OK ( 7.87 sec) HeH-water-cdft-state-2.inp - OK ( 5.97 sec) HeH-water-mixed-cdft-1.inp 0.3189407584 OK ( 1.93 sec) HeH-water-mixed-cdft-2.inp 0.3189407584 OK ( 3.58 sec) HeH-water-mixed-cdft-3.inp -2.564762048 OK ( 5.73 sec) HeH-water-mixed-cdft-4.inp -2.564762048 OK ( 9.09 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QMMM/QS/regtest-cdft (182 of 357) done in 40.15 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-1 Ar.inp -21.04944231 OK ( 5.70 sec) NO2_lsd.inp -41.80953287 OK ( 9.50 sec) Ar-2.inp -21.04944231 OK ( 5.81 sec) Ar-3.inp - RUNTIME FAIL ( 4.02 sec) H2O_tddfpt.inp - OK ( 35.40 sec) H2O-tddfpt-saop.inp -17.10443967 OK ( 19.06 sec) Ar-4.inp -21.0235417 OK ( 5.78 sec) Ar-5.inp -20.99356123 OK ( 5.61 sec) pyridine.inp -57.88808977 OK ( 8.09 sec) Ar-12.inp -20.98454527 OK ( 7.00 sec) Ar-6.inp -63.10192148 OK ( 8.41 sec) Ar-7.inp -63.10192148 OK ( 8.40 sec) Ar-8.inp -63.10192148 OK ( 8.16 sec) Ar-9.inp -63.29915444 OK ( 7.49 sec) Ar-10.inp -63.29916456 OK ( 8.16 sec) Ar-11.inp -63.29916456 OK ( 8.44 sec) Ar-13.inp -21.1988777 OK ( 9.79 sec) K2.inp -0.3765297932 OK ( 10.94 sec) H2.inp -1.06345575 OK ( 8.39 sec) H2O-geoopt.inp -17.15265559 OK ( 9.54 sec) H2O-fixed.inp -17.15247383 OK ( 10.31 sec) h2o_dip_berry.inp 2.916463 OK ( 10.42 sec) h2o_dip_iso.inp 2.8853975 OK ( 10.27 sec) H2-inpp.inp - OK ( 6.06 sec) vdW_PP_GRIMME.inp -0.002910714182 OK ( 6.99 sec) core_pp_1.inp -17.06757317 OK ( 6.69 sec) core_pp_2.inp -16.52445511 OK ( 9.19 sec) vdW_PP_GRIMME_p1.inp -0.001365184193 OK ( 5.00 sec) vdW_PP_GRIMME_p2.inp -0.03685997321 OK ( 6.96 sec) Ar-fine-1.inp -21.10344502 OK ( 5.77 sec) H2O-none.inp -17.64549062 OK ( 7.02 sec) H2O-noheader.inp -17.64549062 OK ( 6.91 sec) h4.t1.inp -2.092710011 OK ( 5.54 sec) h4.t2.inp -1.169085773 OK ( 6.00 sec) h4.t3.inp -2.027288092 OK ( 5.58 sec) h4.t4.inp 2.205453342 OK ( 6.06 sec) h4.t5.inp -2.092710011 OK ( 5.55 sec) h2.t1.inp -1.136675562 OK ( 10.65 sec) h2.t2.inp -1.136675562 OK ( 9.71 sec) Li2-0-SCF-PBE.inp -3.497947795 OK ( 19.93 sec) Li2-1-nSCF-EV.inp -3.564447116 OK ( 7.00 sec) Li2-2-nSCF-EV93.inp -3.888849127 OK ( 6.70 sec) Li2-3-nSCF-EV93.inp 0.05449668078 OK ( 6.37 sec) Li2-4-nSCF-EV93.inp -0.1289939049 OK ( 7.50 sec) Ne_debug.inp -34.3345711 OK ( 9.72 sec) ghost_md.inp - OK ( 5.70 sec) hf.inp -19.51410572 OK ( 17.20 sec) He_PBE.inp -1.143985245 OK ( 6.80 sec) h2q.inp -0.7616221059 OK ( 5.46 sec) moldip_voronoi.inp -41.88176215 OK ( 15.65 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-1 (183 of 357) done in 442.38 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725 OK ( 8.16 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726 OK ( 4.61 sec) Ar_mixed_cuboidal.inp -21.07447023 OK ( 7.88 sec) Ar_mixed_cylindrical.inp -21.0744717 OK ( 7.77 sec) Ar_neumann_x_periodic_yz.inp -21.07468629 OK ( 1.47 sec) Ar_neumann_z_periodic_xy.inp -21.07468629 OK ( 1.28 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.0743883 OK ( 2.59 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ps-implicit-1-1 (184 of 357) done in 33.75 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-15 metadyn1.inp -0.004656729457 OK ( 0.27 sec) metadyn2.inp -0.001467269462 OK ( 0.43 sec) metadyn3.inp -0.004655413968 OK ( 0.45 sec) metadyn4.inp -0.004664340983 OK ( 0.49 sec) metadyn5.inp 0.002608156579 OK ( 0.41 sec) metadyn6.inp -0.0001905990685 OK ( 0.40 sec) metadyn7.inp -0.0003393490556 OK ( 0.44 sec) metadyn8.inp 0.009809400932 OK ( 0.45 sec) fixed_points.inp 17.20019987 OK ( 0.08 sec) mtd_test0.inp -0.007528444529 OK ( 7.85 sec) mtd_test0_hill.inp -0.008277939535 OK ( 7.46 sec) mtd_test0_cuthill.inp -0.008761486349 OK ( 7.09 sec) mtd_test0_hillslow.inp -0.009752719333 OK ( 7.57 sec) mtd_test0_cuthillslow.inp -0.009807947449 OK ( 6.93 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-15 (185 of 357) done in 40.33 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ot-1 H2O.inp -17.13993294 OK ( 5.62 sec) H2O-print.inp -17.13993294 OK ( 9.67 sec) H2O-OT-1.inp -17.13993289 OK ( 4.42 sec) H2O-OT-2.inp -17.13993271 OK ( 2.16 sec) H2O-OT-3.inp -17.14010565 OK ( 6.83 sec) H2O-OT-4.inp -17.13983664 OK ( 1.22 sec) H2O-OT-5.inp -17.1402812 OK ( 0.75 sec) H2-1.inp -0.8143492894 OK ( 4.71 sec) H2-2.inp -0.8055180833 OK ( 1.65 sec) H2-3.inp -0.8189345848 OK ( 1.98 sec) Ar-14.inp -20.95260104 OK ( 0.48 sec) Ar-15.inp -20.94915329 OK ( 0.68 sec) Ar-16.inp -20.95260104 OK ( 0.44 sec) Ar-17.inp -20.94915311 OK ( 0.59 sec) Ar-18.inp -20.95260104 OK ( 0.43 sec) Ar-19.inp -20.94915329 OK ( 0.61 sec) Ar-20.inp -20.95260104 OK ( 0.48 sec) Ar-21.inp -20.9491533 OK ( 0.66 sec) H2O-7.inp -16.61131961 OK ( 0.63 sec) H2O-8.inp -16.81098264 OK ( 6.74 sec) H2O-9.inp -16.81101028 OK ( 1.57 sec) H2O-10.inp -16.81101155 OK ( 2.01 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 3.76 sec) H2O-OT-ASPC-2.inp -17.13994191 OK ( 3.40 sec) H2O-OT-ASPC-3.inp -17.13994199 OK ( 4.38 sec) H2O-OT-ASPC-4.inp -17.13994198 OK ( 4.12 sec) H2O-OT-ASPC-5.inp -17.13993069 OK ( 2.55 sec) H2O-OT-ASPC-6.inp -17.13941008 OK ( 2.17 sec) H2O-bs_input.inp -17.13993294 OK ( 2.17 sec) H2O-broyden-1.inp -17.16150836 OK ( 5.63 sec) H2O-broyden-2.inp -17.16049548 OK ( 5.11 sec) H2O-inverse_up.inp -17.14017488 OK ( 4.95 sec) H2O-magnetic.inp - OK ( 1.84 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ot-1 (186 of 357) done in 94.45 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-nmr-4 he-gapw-1.inp 100.307 OK ( 3.15 sec) h2o-gapw-1.inp 458.213 OK ( 8.49 sec) ch4-gapw-1.inp 332.896 OK ( 8.76 sec) o2-gapw-uks-1.inp 754.575 OK ( 19.49 sec) he-gapw-no-soft-1.inp 8.07283e-07 OK ( 1.35 sec) c2h2_list-1.inp 287.95 OK ( 12.22 sec) no_list-1.inp 587.007 OK ( 15.31 sec) h2o-no2-selected-states-1.inp 431.547 OK ( 34.54 sec) h2o-no2-selected-states-2.inp 323.211 OK ( 25.74 sec) w2_3-selected-states-1.inp 364.094 OK ( 17.57 sec) w2_3-selected-states-2.inp 1698.09 OK ( 4.48 sec) ch4-gapw-restart-1.inp 332.896 OK ( 7.59 sec) o2-gapw-uks-restart-1.inp 754.628 OK ( 21.44 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-nmr-4 (187 of 357) done in 180.13 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/SE/regtest-3-4 SiO2_lr_quad.inp -80.52738667 OK ( 13.26 sec) Al2O3.inp -202.4557038 OK ( 27.60 sec) gly_noangvel.inp -49.65419017 OK ( 15.64 sec) Co_complex.inp -134.129934 OK ( 41.67 sec) N3_rp_md.inp -270.16556 OK ( 51.35 sec) N3_dp_md.inp -270.1656937 OK ( 26.51 sec) N3_rp_dp_md.inp -270.165613 OK ( 35.82 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/SE/regtest-3-4 (188 of 357) done in 211.85 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gw G0W0_H2O_PBE0.inp -17.09219981 OK ( 16.79 sec) G0W0_H2O_PBE0_ADMM.inp -17.08840479 OK ( 5.38 sec) G0W0_H2O_PBE_ADMM.inp -17.11063526 OK ( 3.00 sec) evGW_H2O_PBE.inp -17.05243767 OK ( 2.88 sec) evGW_H2O_PBE_Fermi_level_offset.inp - RUNTIME FAIL ( 10.93 sec) evGW_OH_PBE.inp -16.41492052 OK ( 25.33 sec) evGW_H2O_PBE_RI_HFX.inp -13.11247419 OK ( 6.75 sec) G0W0_H2O_PBE_periodic.inp -17.14484312 OK ( 46.08 sec) G0W0_H2O_PBE_pade.inp 16.2212 OK ( 2.95 sec) evGW_OH_PBE_svd.inp -16.41492052 OK ( 6.76 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.11247419 OK ( 3.77 sec) scGW0_H2O_PBE.inp -17.1184412 OK ( 2.73 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gw (189 of 357) done in 133.36 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-nmr-1 H2O-NMR-1.inp 60.5916 OK ( 10.17 sec) H2O-NMR-1_rst.inp 60.5916 OK ( 2.73 sec) H2O-NMR-2.inp 60.5387 OK ( 5.59 sec) H2O-NMR-3.inp 60.4205 OK ( 7.74 sec) H2O-NMR-4.inp 75.1661 OK ( 3.40 sec) H2O-NMR-5.inp 60.5387 OK ( 7.06 sec) H2O-NMR-6.inp 60.5387 OK ( 8.50 sec) H2O-NMR-7.inp 60.5916 OK ( 5.14 sec) H2O-NMR-8.inp 60.5387 OK ( 6.11 sec) H2O-NMR-9.inp 60.4205 OK ( 4.99 sec) H2O-NMR-10.inp 60.5916 OK ( 6.81 sec) H2O-NMR-11.inp 60.5387 OK ( 8.30 sec) H2O-NMR-12.inp 60.6583 OK ( 7.69 sec) H2O-NMR-1-postene.inp 60.5916 OK ( 6.63 sec) H2O-NMR-1-postgeo.inp 64.1761 OK ( 21.43 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-nmr-1 (190 of 357) done in 112.29 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.855057313 OK ( 5.02 sec) H2_tz2p_lri_diag.inp -1.057769084 OK ( 2.16 sec) H2_tz2p_lri_ot.inp -1.102638482 OK ( 3.55 sec) O2_opt_lribas.inp 0.0001055025 OK ( 4.49 sec) O2_opt_lribas_contract.inp 0.010713267 OK ( 2.29 sec) O2_debug_ints.inp - OK ( 1.61 sec) H2O_lri_stress.inp -17.14960221 OK ( 3.11 sec) H2O_lri_inv_autoselect.inp -17.14529622 OK ( 0.89 sec) H2O_lri_shg.inp -10.25090614 OK ( 2.47 sec) H2O_lri_molopt.inp -17.1606899 OK ( 7.15 sec) H2O_lri_ppl.inp 0.00096169 OK ( 4.94 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-lrigpw (191 of 357) done in 37.68 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-5 JAC.inp -123.3535437 OK ( 9.73 sec) JAC_us.inp -123.3028415 OK ( 9.35 sec) JAC_gen.inp -125.3316819 OK ( 10.40 sec) arginine.inp 0.1094507244 OK ( 0.43 sec) arginine0.inp 0.1152673853 OK ( 0.29 sec) arginine_crossC.inp 0.1152673853 OK ( 0.27 sec) water_reord.inp 0.001837009433 OK ( 0.90 sec) phenobenz.inp 0.2187388483 OK ( 0.47 sec) liquid.inp -85.77479499 OK ( 1.82 sec) wat125.inp -2.014827862 OK ( 0.58 sec) wat125_Tanneal.inp 125.766658 OK ( 0.50 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.50 sec) argon_GENPOT.inp -0.2112299542 OK ( 0.79 sec) H2O-1-GENPOT.inp -0.0001707547128 OK ( 0.18 sec) H2O-1-GENPOT-2.inp -0.0001707547128 OK ( 0.20 sec) argon_GENPOT_fcc-ql.inp 0.7372533149 OK ( 0.31 sec) H2OFe-5_75.inp -4.640857361 OK ( 0.83 sec) acn-2.inp - OK ( 0.90 sec) H2OFe-5_75-2.inp - OK ( 0.44 sec) I3.inp 13.03987398 OK ( 0.23 sec) water_tip4p.inp -0.01113905294 OK ( 1.36 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-5 (192 of 357) done in 40.48 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.0229073561 OK ( 4.51 sec) dftd3_t5.inp -0.0001209522682 OK ( 2.80 sec) dftd3_t6.inp -84.2986351 OK ( 5.11 sec) dftd3_t7.inp -84.2986245 OK ( 3.50 sec) dftd3_t8.inp -0.00115782786 OK ( 4.95 sec) dftd3_t9.inp -0.001157726418 OK ( 1.58 sec) dftd3_t10.inp -0.001172963258 OK ( 1.60 sec) dftd3_t11.inp -84.29864001 OK ( 2.94 sec) dftd3_t12.inp -0.001172963258 OK ( 1.38 sec) dftd3_t13.inp -0.0004503705683 OK ( 0.48 sec) dftd3_t14.inp -0.0002234912301 OK ( 0.51 sec) dftd3_t15.inp -0.0002234912301 OK ( 0.55 sec) dftd3_t16.inp -0.02423607727 OK ( 1.69 sec) argon-vdW-DF1.inp -85.04054535 OK ( 2.22 sec) argon-vdW-DF2.inp -85.20254545 OK ( 1.44 sec) argon-vdW-DF-cx.inp -84.54205188 OK ( 1.36 sec) argon-vdW-DF1-C09.inp -84.50117958 OK ( 1.31 sec) argon-vdW-DF-optB88.inp -84.83650261 OK ( 1.97 sec) argon-vdW-DF-optPBE.inp -84.83934532 OK ( 2.07 sec) argon-vdW-DF2-b86r.inp -84.62927315 OK ( 1.26 sec) argon-vdW-DF-cx0p.inp -42.30332493 OK ( 4.75 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-dft-vdw-corr-2 (193 of 357) done in 47.97 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-6 NaCl_fe.inp 1.270033791 OK ( 1.39 sec) water_3_ddist.inp 0.01243314906 OK ( 0.76 sec) JAC_distr.inp -123.3535437 OK ( 12.54 sec) H2O-32_PME_distr.inp -0.6115441813 OK ( 0.48 sec) cf_genpot.inp -0.4377479285 OK ( 0.21 sec) Si_tersoff_rcut.inp -4.410687231 OK ( 0.87 sec) Si_tersoff.inp -4.410687231 OK ( 0.47 sec) Si_tersoff_2.inp -1.687751308 OK ( 3.82 sec) Si_tersoff_3.inp -7.597279448 OK ( 0.77 sec) C_tersoff.inp -97.15456117 OK ( 0.27 sec) SiH_tersoff.inp -3.433439655 OK ( 0.12 sec) ethene_colv1_g.inp 0.006465626681 OK ( 1.04 sec) ethene_colv2_g.inp 0.01767438685 OK ( 1.19 sec) nh3-meta-1_g.inp 0.1103559725 OK ( 1.25 sec) water_3_ddist_g.inp 0.01243314906 OK ( 1.19 sec) water_3_dist_g.inp -0.000146090953 OK ( 0.81 sec) water_3_dist_centers.inp 0.0001236953569 OK ( 0.76 sec) water_3_dist_centers2.inp 0.00111776817 OK ( 0.68 sec) water_3_dist_centers3.inp 0.00396688629 OK ( 0.74 sec) cubane_15.inp 0.1143720633 OK ( 0.45 sec) cubane_0.inp 0.1143720633 OK ( 0.49 sec) cf_genpot_debug.inp - OK ( 0.35 sec) uo2_buckmorse_nve.inp -50.76838906 OK ( 1.40 sec) water_3_dist_xyz.inp 0.0003678361904 OK ( 0.80 sec) argon_ext.inp 0.01844193736 OK ( 0.79 sec) extern_pot-test-01.inp -2.373498312 OK ( 0.12 sec) extern_pot-test-02.inp -2.373498312 OK ( 0.12 sec) extern_pot-test-03.inp -2.373498312 OK ( 0.12 sec) siepmann_sprik_top.inp -0.01384878753 OK ( 0.49 sec) siepmann_sprik_fcc.inp -0.005610226234 OK ( 0.56 sec) siepmann_sprik_OH.inp -0.07573957237 OK ( 0.51 sec) siepmann_sprik_H3O.inp -0.05598291509 OK ( 0.53 sec) siepmann_sprik_O.inp -0.05762036807 OK ( 0.54 sec) tabpot_total.inp -2.196556655 OK ( 0.72 sec) tabpot_cgo-cgo.inp 1.822518209 OK ( 0.63 sec) tabpot_cgo-res.inp -6.383543979 OK ( 0.58 sec) tabpot_res-res.inp 2.364469116 OK ( 0.60 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-6 (194 of 357) done in 39.15 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/SE/regtest H2O-MNDO.inp -351.4106285 OK ( 1.50 sec) c2h4.inp -311.7837339 OK ( 2.50 sec) ch2o.inp -475.5869878 OK ( 0.33 sec) ch4.inp -180.0547149 OK ( 0.24 sec) ch4-restart.inp -180.0547149 OK ( 0.17 sec) h2o.inp -348.5620132 OK ( 1.03 sec) h2o_lsd.inp -348.5620132 OK ( 1.17 sec) h2op.inp -325.3545797 OK ( 1.87 sec) hcn.inp -346.4968612 OK ( 2.34 sec) hf.inp -499.9850666 OK ( 0.95 sec) nh4.inp -256.9896545 OK ( 0.51 sec) st.inp -2068.332961 OK ( 5.77 sec) ch4-ot.inp -180.0538543 OK ( 2.06 sec) h2o_lsd-ot.inp -348.5620131 OK ( 20.83 sec) O-ROKS.inp -316.09952 OK ( 0.10 sec) O2-ROKS.inp -641.5694794 OK ( 1.56 sec) NO2-ROKS.inp -746.4119575 OK ( 1.63 sec) c2h4_rm1.inp -306.7650672 OK ( 0.14 sec) h2op_2.inp -329.2584342 OK ( 2.69 sec) h2po4.inp -2630.346133 OK ( 14.93 sec) geom.inp -5484.981154 OK ( 26.45 sec) b2h6_pm6.inp -191.2693215 OK ( 0.54 sec) ch2o_pm6.inp -440.2305129 OK ( 0.50 sec) hcn_pm6.inp -314.5286831 OK ( 0.48 sec) H2O-MNDOD.inp -351.4106285 OK ( 0.67 sec) hcl.inp -277.9825332 OK ( 1.39 sec) brcl.inp -421.7043924 OK ( 1.01 sec) sih_x.inp -96.26092844 OK ( 0.94 sec) sih_y.inp -96.26092844 OK ( 0.23 sec) tio.inp -349.2495412 OK ( 1.04 sec) tio_noheader.inp -349.2495412 OK ( 0.27 sec) H2O-MNDO-si.inp -351.4106285 OK ( 0.20 sec) H2O-MNDO-si-nc.inp -351.4106285 OK ( 0.19 sec) h2o_gks.inp -312.5023836 OK ( 0.50 sec) h2o_gks_p.inp -312.5025523 OK ( 1.97 sec) h2o_gks_e.inp -312.2850627 OK ( 1.33 sec) ice-ewald-mol.inp -2502.02062 OK ( 0.78 sec) ice-ewald-nomol.inp -2502.02062 OK ( 0.74 sec) ice-ewald-r_cut.inp -2502.018523 OK ( 0.74 sec) dimer_atprop.inp -697.0821151 OK ( 10.10 sec) h2o_vib.inp 1922.908914 OK ( 6.21 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/SE/regtest (195 of 357) done in 118.60 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466878 OK ( 8.30 sec) Ar_mixed_periodic_cuboidal.inp -21.07467014 OK ( 5.18 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822 OK ( 5.83 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626 OK ( 1.33 sec) Ar_neumann.inp -21.07453252 OK ( 7.61 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ps-implicit-1-2 (196 of 357) done in 28.24 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-epr-1 NO2-EPR-1.inp -0.0012817 OK ( 21.83 sec) NO2-EPR-2.inp -0.00142773 OK ( 18.11 sec) NO2-EPR-3.inp -0.00166564 OK ( 20.91 sec) NO2-EPR-keys-1.inp -0.00130768 OK ( 15.30 sec) H2Om.inp -75.90112324 OK ( 9.10 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-epr-1 (197 of 357) done in 85.25 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.97 sec) CH4-PBE0_TC.inp -7.943922074 OK ( 6.20 sec) CH3-PBE0_TC.inp -7.343518038 OK ( 9.70 sec) CH3-PBE0_TC_LRC.inp -7.35848767 OK ( 7.50 sec) CH4-PBE0_TC_LRC.inp -7.960998212 OK ( 5.65 sec) farming-1.inp - OK ( 8.39 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.8719672 OK ( 4.14 sec) Ne-periodic-shortrange.inp -772.9818464 OK ( 6.47 sec) wB97X-V.inp -1.110989886 OK ( 5.64 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hybrid-4 (198 of 357) done in 56.66 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hfx-block H2-block-01.inp -5.925851044 OK ( 14.15 sec) H2-block-02.inp -5.925851044 OK ( 10.05 sec) H2-block-03.inp -5.925851044 OK ( 8.36 sec) H2-block-04.inp -5.925851044 OK ( 7.45 sec) H2-block-05.inp -6.057724554 OK ( 3.55 sec) H2-block-06.inp -5.799431944 OK ( 16.15 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hfx-block (199 of 357) done in 59.71 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568 OK ( 11.19 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939354 OK ( 6.85 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211843 OK ( 9.69 sec) h2o_pbe0_admm-none_t1.inp -16.96838171 OK ( 17.36 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134032 OK ( 18.49 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mom-2 (200 of 357) done in 63.59 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-kind ch2o_1.inp -22.56644339 OK ( 4.71 sec) ch2o_2.inp -22.56644339 OK ( 1.22 sec) ch2o_3.inp -59.93603129 OK ( 3.95 sec) ch2o_4.inp -59.93603129 OK ( 1.33 sec) ch2o_5.inp -22.56644339 OK ( 1.19 sec) ch2o_6.inp -59.93603129 OK ( 0.91 sec) ch2o_7.inp -22.56644339 OK ( 1.02 sec) ch2o_8.inp -22.56644339 OK ( 1.15 sec) ch2o_9.inp -22.56644339 OK ( 0.95 sec) H2_upf.inp -1.135018657 OK ( 8.15 sec) H2O_upf.inp -17.11482304 OK ( 14.51 sec) CH2O_upf.inp -22.74203359 OK ( 18.23 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-kind (201 of 357) done in 57.31 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-slab hbn3_1h2o_ff.inp 7.7458083 OK ( 36.23 sec) hbn3_1h2o_ff_pyz.inp 29.6955615 OK ( 14.61 sec) hbn3_1h2o_dipcor_ff.inp 13.9821167 OK ( 15.86 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.1475805 OK ( 15.51 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.9500356 OK ( 14.64 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-slab (202 of 357) done in 96.85 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-5 si8_pmix.inp -31.29234301 OK ( 4.85 sec) si8_kerker.inp -31.15224295 OK ( 2.52 sec) si8_pulay.inp -31.16058546 OK ( 2.57 sec) si8_broy.inp -31.14863008 OK ( 2.64 sec) si8_pulay_md.inp -31.16216175 OK ( 18.75 sec) si8_pulay_skip.inp -31.16145405 OK ( 8.04 sec) si8_pulay_reduce.inp -31.16058546 OK ( 4.72 sec) si8_pulay_restore.inp -31.16058546 OK ( 4.60 sec) si8_pulay_inverse.inp -31.16058546 OK ( 4.97 sec) si8_pulay_inv_dbcsr.inp -31.16058546 OK ( 5.50 sec) si8_pulay_off.inp -33.01431208 OK ( 4.72 sec) si8_pmix_nosmear_mocubes.inp -31.18760297 OK ( 5.86 sec) si8_pulay_mocubes.inp -31.16058546 OK ( 6.10 sec) si7c_kerker_test4.inp -32.89224024 OK ( 5.29 sec) si7c_kerker_test4_nopmix.inp -32.96309487 OK ( 4.13 sec) si7c_pulay_gapw.inp -32.83223838 OK ( 4.01 sec) si7c_broy_gapw.inp -32.75458171 OK ( 4.58 sec) si7c_broy_gapw_a04_atomic.inp -32.8400475 OK ( 5.67 sec) si7c_broy_gapw_a04_restart.inp -32.70494374 OK ( 0.95 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202169 OK ( 7.03 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-5 (203 of 357) done in 107.49 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gapw-3 CO.inp -113.2755519 OK ( 12.02 sec) CO_xastpxhh.inp -103.602119 OK ( 35.71 sec) CO_xastpval.inp -113.2755519 OK ( 2.80 sec) CO_xastpxhh_loclist.inp -89.94440214 OK ( 6.39 sec) CO_xes_core1homo0.inp -112.7741615 OK ( 6.68 sec) CO_xes_core0.5.inp -103.5126689 OK ( 20.86 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gapw-3 (204 of 357) done in 84.44 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.077121362 OK ( 16.04 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.078590575 OK ( 12.97 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.079211851 OK ( 10.18 sec) CH4-BP-CAUCHY.inp -8.078590575 OK ( 10.68 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.079211851 OK ( 11.66 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.4579564755 OK ( 10.85 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.4952900335 OK ( 7.28 sec) admm_dbcsr_thread_dist.inp -217.9258256 OK ( 32.84 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-admm-3 (205 of 357) done in 112.50 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/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 ( 10.92 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ps-implicit-2-3 (206 of 357) done in 42.08 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.369362463 OK ( 26.47 sec) CH3-BP-MO_NO_DIAG.inp -7.369362463 OK ( 18.25 sec) CH3-BP-NONE.inp -7.367849869 OK ( 17.70 sec) CH3-BP-NONE_OT_OFF.inp -7.398047942 OK ( 16.90 sec) CH3-BP-NO_CORR_GPW.inp -7.403396367 OK ( 10.17 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343 OK ( 23.60 sec) H2O-admm-emd.inp -16.76431183 OK ( 20.02 sec) H2-admm-rtp.inp -0.7637960793 OK ( 12.73 sec) H2-admm-rtp_restart.inp -0.7637960807 OK ( 4.78 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-admm-1 (207 of 357) done in 150.62 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.26 sec) wat_freq_norot.inp 1736.710173 OK ( 0.12 sec) wat_freq_freeze.inp -37.593284 OK ( 0.13 sec) wat_mode_sel.inp - OK ( 0.13 sec) wat_mode_sel_range.inp - OK ( 0.14 sec) wat_md_vib_init.inp 167.182339 OK ( 0.14 sec) ethene-vib-mode-sel-int.inp 57.938395 OK ( 0.56 sec) N3dye_geoopt.inp 0.5616272352 OK ( 22.80 sec) N3dye_vib_bfgs.inp 1505.253053 OK ( 3.46 sec) N3dye_vib_bfgs2.inp 1721.151833 OK ( 1.41 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.57 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.43 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.37 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.31 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.38 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-5-vib (208 of 357) done in 34.20 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.369362463 OK ( 20.49 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.400820804 OK ( 6.33 sec) CH3-BP-CAUCHY.inp -7.369362463 OK ( 5.90 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.400820804 OK ( 7.51 sec) CH4-BP-MO_DIAG.inp -8.078590575 OK ( 7.74 sec) CH4-BP-MO_NO_DIAG.inp -8.078590575 OK ( 5.21 sec) CH4-BP-NONE.inp -8.076307589 OK ( 4.92 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-admm-2 (209 of 357) done in 58.10 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-almo-1 almo-x.inp -137.6531229 OK ( 8.78 sec) almo-guess.inp -137.6530429 OK ( 5.96 sec) almo-scf.inp -137.6522141 OK ( 6.75 sec) almo-d.inp -85.96394479 OK ( 18.61 sec) almo-fullx.inp -137.6538995 OK ( 4.59 sec) almo-fullx-then-scf.inp -137.6530434 OK ( 8.43 sec) almo-then-wannier.inp -137.653091 OK ( 9.81 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-almo-1 (210 of 357) done in 62.94 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.15650877 OK ( 8.16 sec) H2O-32-dftb-ls-8.inp -65.15650905 OK ( 3.80 sec) H2O-32-dftb-trs4-dyn.inp -32.57418613 OK ( 1.83 sec) H2_curvy-1.inp -27.80868729 OK ( 3.06 sec) H2_curvy-2.inp -27.80868729 OK ( 5.90 sec) H2_curvy-3.inp -27.80868729 OK ( 1.67 sec) H2O-chebyshev-01.inp -32.57418728 OK ( 3.88 sec) H2O-ewindow-01.inp -17.17845907 OK ( 6.09 sec) H2O-dft-ecube.inp -51.49612315 OK ( 11.05 sec) H2O-dipole.inp 0.4862112 OK ( 3.11 sec) H2O-restart-write.inp -51.49612315 OK ( 3.37 sec) H2O-restart-read.inp -51.49612342 OK ( 1.63 sec) H2O-restart-read-curvy.inp -51.49612407 OK ( 2.26 sec) H2O-curvy-prop.inp -17.16392679 OK ( 3.99 sec) H2O-dftb-tc2-1.inp -65.15650935 OK ( 1.19 sec) H2O-dftb-tc2-2.inp -65.15650935 OK ( 1.29 sec) ch4_DIIS-TRS4.inp -7.995026751 OK ( 1.92 sec) cho_DIIS-TRS4.inp -22.13702802 OK ( 4.10 sec) C_TRS4.inp -5.308657123 OK ( 28.61 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-dm-ls-scf-3 (211 of 357) done in 96.90 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.369362455 OK ( 36.97 sec) CH3-BP-NONE_DM.inp -7.367849869 OK ( 7.07 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.398047871 OK ( 7.21 sec) CH4-BP-NONE_DM.inp -8.076307589 OK ( 14.25 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.077121354 OK ( 4.48 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703449 OK ( 10.64 sec) H2+-BLOCKED-NONE_DM.inp -0.4579564755 OK ( 4.95 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-admm-dm (212 of 357) done in 85.57 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-polar h2o_LRraman.inp 0.006179870499 OK ( 4.51 sec) h2o_LRraman_loc.inp 0.009267643345 OK ( 7.65 sec) h2o_LRraman_noort.inp 0.02021511224 OK ( 1.28 sec) H2O_md_polar.inp 0.6194703732 OK ( 21.17 sec) xTB_LRraman.inp 0.8073529938 OK ( 2.19 sec) xTB_LRraman_loc.inp 0.8073529938 OK ( 0.52 sec) h2o_LRraman_LRI.inp 0.004283635506 OK ( 3.63 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-polar (213 of 357) done in 40.95 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-sparsity Ar-ref-1.inp -41.93881705 OK ( 7.34 sec) Ar-ref-2.inp -42.09263109 OK ( 2.25 sec) Ar-ref-3.inp -42.1148899 OK ( 7.21 sec) Ar-ref-4.inp -42.28547137 OK ( 10.97 sec) Ar-ref-5.inp -42.1148899 OK ( 4.57 sec) Ar-ref-6.inp -42.28547137 OK ( 7.12 sec) Ar-ref-7.inp -42.28547137 OK ( 6.03 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-sparsity (214 of 357) done in 45.49 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.46109648 OK ( 0.32 sec) UO2-2x2x2-coord-scaled-3.inp -77.46109648 OK ( 0.28 sec) UO2-2x2x2-binary_restart-1.inp -77.45103639 OK ( 0.54 sec) UO2-2x2x2-binary_restart-2.inp -77.42681912 OK ( 0.76 sec) UO2-2x2x2-binary_restart-3.inp -77.40127266 OK ( 0.61 sec) UO2-2x2x2-binary_restart-4.inp -77.38419055 OK ( 0.66 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.4960493 OK ( 0.54 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.4668269 OK ( 0.76 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.4366645 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.4199162 OK ( 0.80 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.45103642 OK ( 0.54 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.42681855 OK ( 0.61 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.4012713 OK ( 0.72 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.38418908 OK ( 0.71 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.4960497 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.4668267 OK ( 0.72 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.4366635 OK ( 0.78 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.4199144 OK ( 0.86 sec) UO2-switch2binary_restart-1.inp -77.42630215 OK ( 0.63 sec) UO2-switch2binary_restart-2.inp -77.37944057 OK ( 0.65 sec) UO2-switch2binary_restart-3.inp -77.3721605 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.4211841 OK ( 0.79 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437601 OK ( 0.69 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.4369699 OK ( 2.44 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.4402982 OK ( 2.23 sec) UO2-2x2x2-non-harm-cs.inp -118.4712072 OK ( 1.92 sec) UO2-2x2x2-genpot_units.inp -77.46109643 OK ( 0.51 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.44736163 OK ( 0.47 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.42355055 OK ( 1.11 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.4966764 OK ( 0.72 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468201 OK ( 2.34 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.45104347 OK ( 0.42 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.42293359 OK ( 1.28 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.5083796 OK ( 0.63 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726 OK ( 2.42 sec) UO2-2x2x2-cascade-1.inp -77.22332465 OK ( 2.44 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.45104347 OK ( 0.52 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799 OK ( 0.52 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.40035438 OK ( 0.55 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.45103639 OK ( 0.52 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.4630668 OK ( 0.58 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.40215717 OK ( 0.60 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.44736163 OK ( 0.51 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476 OK ( 0.63 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.40061412 OK ( 0.66 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.45103639 OK ( 0.67 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.4630674 OK ( 0.77 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.4021626 OK ( 0.59 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.44841677 OK ( 0.89 sec) UO2-2x2x2-geo_opt-cg.inp -77.44841677 OK ( 0.28 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.44841677 OK ( 0.34 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.5301588 OK ( 1.51 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.5301588 OK ( 0.44 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.5301588 OK ( 0.33 sec) UO2-4x4x4-fixd.inp -619.5881548 OK ( 1.01 sec) UO2-4x4x4-cs-fixd.inp 0.00841 OK ( 1.90 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 2.15 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.89 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.30 sec) UO2-Morelon-5x5x5-cell_opt.inp -1210.562919 OK ( 1.44 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-7-2 (215 of 357) done in 54.20 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ot-2 N3-1.inp -29.59821176 OK ( 4.00 sec) N3-2.inp -29.65932125 OK ( 6.35 sec) N3-3.inp -29.49104041 OK ( 4.13 sec) N3-4.inp -29.21393267 OK ( 3.82 sec) N3-5.inp -29.50636857 OK ( 5.11 sec) N3-6.inp -29.47155901 OK ( 2.98 sec) N3-7.inp -29.34245996 OK ( 2.81 sec) N3-8.inp -27.49588881 OK ( 3.35 sec) N3-9.inp -29.51855535 OK ( 1.34 sec) N3-10.inp -29.76885497 OK ( 0.94 sec) H2O-sic-ad-1.inp -16.09479367 OK ( 3.48 sec) H2O-sic-ad-2.inp -16.19211476 OK ( 3.13 sec) H-1.inp -0.4874782293 OK ( 3.45 sec) H-2.inp -0.4874758872 OK ( 0.30 sec) H2O-1.inp -15.4223921 OK ( 0.42 sec) H2O.inp -17.16150637 OK ( 2.46 sec) H2O-dist-1.inp -34.28553811 OK ( 2.37 sec) H2O-dist-2.inp -34.28553811 OK ( 0.79 sec) H2O-dist-3.inp -34.28553811 OK ( 0.77 sec) H2O-dist-4.inp -34.28553811 OK ( 0.85 sec) H2O-dist-8.inp -33.4701239 OK ( 2.53 sec) H2_trip.inp -0.7161956351 OK ( 3.77 sec) C-sic-1.inp -5.252602348 OK ( 7.06 sec) C-sic-2.inp -5.284206206 OK ( 1.52 sec) C_ot.inp -5.337464545 OK ( 2.76 sec) C_fermi.inp -5.341092846 OK ( 0.53 sec) Al_fermi.inp -8.172968387 OK ( 5.05 sec) H2O-plan-2.inp - OK ( 4.13 sec) H2O-plan-3.inp - OK ( 6.81 sec) H2O-broy.inp -15.92280593 OK ( 0.76 sec) H2O-dist-17.inp -33.4701239 OK ( 0.28 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ot-2 (216 of 357) done in 88.07 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-dcdr h2o_apt.inp -0.879586 OK ( 10.46 sec) h2o_apt_uks.inp -0.879582 OK ( 10.36 sec) h2o_apt_loc.inp -0.879586 OK ( 7.83 sec) h2o_apt_pbc.inp -0.938707 OK ( 7.61 sec) h2o_apt_pbc_loc.inp -0.93877 OK ( 8.66 sec) h2o_aat.inp -0.857427 OK ( 14.51 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-dcdr (217 of 357) done in 59.43 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.7849516 OK ( 10.22 sec) H2O-hybrid-b3lyp_shortcut.inp -76.3733894 OK ( 2.78 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335 OK ( 2.35 sec) Li-hybrid-rcam-b3lyp.inp -7.446077327 OK ( 15.78 sec) Ne-hybrid-rcam-b3lyp.inp -128.8726025 OK ( 4.79 sec) Li-hybrid-MCY3.inp -7.463236027 OK ( 12.52 sec) Ne-hybrid-MCY3.inp -128.8615994 OK ( 4.31 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hybrid-3 (218 of 357) done in 52.77 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.055225 OK ( 6.80 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885699 OK ( 4.94 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272 OK ( 5.25 sec) si8_noort_broy_wc_direct_ene.inp 555.1771778 OK ( 7.05 sec) si8_lsd_broy_stm.inp -30.92831595 OK ( 6.91 sec) si8_lsd_broy_wc_ene.inp 1440.465569 OK ( 4.68 sec) si8_lsd_broy_wc.inp 2032.378845 OK ( 9.10 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-6-2 (219 of 357) done in 44.73 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-nonortho graphite.inp -19.52493251 OK ( 5.85 sec) graphite2.inp -19.72729669 OK ( 2.38 sec) graphite3.inp -19.52493251 OK ( 2.52 sec) graphite-stm.inp - OK ( 36.82 sec) graphite-lumo.inp -15.51703 OK ( 12.73 sec) graph_b111.inp 21.59561879 OK ( 11.37 sec) graph_b111_gapw.inp 17.06607697 OK ( 14.02 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-nonortho (220 of 357) done in 85.69 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-almo-trustr BN-cg.inp -101.7013857 OK ( 10.49 sec) FHchain-dogleg.inp -99.28298486 OK ( 47.04 sec) water-ionic-md-cauchy.inp -33.94233707 OK ( 23.18 sec) ice-block-diag-trustr.inp -137.5573045 OK ( 20.29 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-almo-trustr (221 of 357) done in 101.00 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-md-extrap extrap-1.inp -34.29743922 OK ( 6.91 sec) extrap-2.inp -34.29743947 OK ( 4.16 sec) extrap-3.inp -34.29743947 OK ( 8.08 sec) extrap-4.inp -34.29743962 OK ( 5.84 sec) extrap-5.inp -34.29743947 OK ( 4.04 sec) extrap-6.inp -34.2974397 OK ( 3.78 sec) extrap-7.inp -34.29743936 OK ( 8.30 sec) extrap-8.inp -34.29743792 OK ( 4.61 sec) extrap-9.inp -34.29743943 OK ( 4.87 sec) extrap-10.inp -34.29743947 OK ( 4.57 sec) extrap-1-far.inp -34.03789069 OK ( 3.63 sec) extrap-2-far.inp -34.03789067 OK ( 2.16 sec) extrap-3-far.inp -34.03789067 OK ( 2.01 sec) extrap-4-far.inp -34.03789067 OK ( 2.65 sec) extrap-5-far.inp -34.03789067 OK ( 2.80 sec) extrap-6-far.inp -34.03789056 OK ( 2.99 sec) extrap-7-far.inp -34.03789065 OK ( 2.68 sec) extrap-8-far.inp -34.03789067 OK ( 3.46 sec) extrap-9-far.inp -34.03789088 OK ( 3.44 sec) extrap-10-far.inp -34.03789067 OK ( 1.91 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-md-extrap (222 of 357) done in 82.91 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/SE/regtest-4 4ring1.inp -596.9932048 OK ( 19.74 sec) 4ring2.inp -596.9925372 OK ( 5.65 sec) 5ring1.inp -747.2103543 OK ( 20.29 sec) 5ring2.inp -747.2103543 OK ( 12.65 sec) 5ring3.inp -747.2096556 OK ( 17.27 sec) 6ring1.inp -896.901104 OK ( 16.97 sec) 6ring2.inp -896.9011801 OK ( 9.41 sec) 6ring3.inp -896.9005808 OK ( 9.17 sec) 6ring4.inp -896.900574 OK ( 5.82 sec) 6ring5.inp -896.9028932 OK ( 4.90 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/SE/regtest-4 (223 of 357) done in 121.87 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166675 OK ( 16.68 sec) H2O-meta.inp -17.16168354 OK ( 10.44 sec) H2O-meta_res0.inp -17.16173774 OK ( 2.48 sec) H2O-meta_res1.inp -17.16200759 OK ( 1.39 sec) H2O-meta_res2.inp -17.16019189 OK ( 4.27 sec) H2O-meta_res3.inp -17.16211384 OK ( 4.32 sec) H2O-tpss.inp -34.4756404 OK ( 5.34 sec) H2O-tpss_new.inp -34.4756404 OK ( 2.20 sec) farming.inp - OK ( 3.34 sec) H2O-meta_coord.inp -17.15682022 OK ( 5.26 sec) H2O-meta_coord_1.inp -17.16123332 OK ( 2.78 sec) H2O-meta_coord_2.inp -17.15682007 OK ( 2.73 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-2-2 (224 of 357) done in 61.23 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-3 silicon_cluster.inp -14.000246 OK ( 0.17 sec) silicon_cluster_2.inp -14.1634971 OK ( 0.29 sec) silicon_cluster_3.inp -14.50340225 OK ( 0.24 sec) silicon_cluster_4.inp -14.55204355 OK ( 0.46 sec) silicon_cluster_5.inp -14.56627672 OK ( 0.21 sec) silicon_cluster_6.inp -14.56368579 OK ( 0.31 sec) al2o3.inp -281.4947998 OK ( 0.95 sec) al2o3-res.inp -281.5185543 OK ( 2.23 sec) nh3_4x6.inp -0.6090690347 OK ( 0.47 sec) nh3_4x6_npt.inp -0.6125676353 OK ( 0.43 sec) nh3_dist.inp -0.6090687766 OK ( 0.75 sec) nh3_dist_npt.inp -0.6125675494 OK ( 0.32 sec) cu_eam_0.inp 0.165412608 OK ( 0.19 sec) cu_eam_1.inp -4.097149918 OK ( 0.34 sec) cu_eam_2.inp -4.096778366 OK ( 0.34 sec) cu_eam_3.inp -0.08911861109 OK ( 0.76 sec) NaCl.inp -75.42718738 OK ( 0.49 sec) NaCl-H2O.inp -8.480018753 OK ( 0.36 sec) water_2_TS.inp -0.000702308 OK ( 3.26 sec) water_2_TS_CG.inp -0.0034700359 OK ( 8.24 sec) argon.inp -0.0001787063 OK ( 0.21 sec) 2d_pot.inp -0.3565466437 OK ( 0.15 sec) ace_ala_nme.inp -0.1185300854 OK ( 1.58 sec) ace_ala_nme-ambconn.inp -0.118530085 OK ( 1.99 sec) ace_ala_nme-amber.inp -0.109070715 OK ( 0.16 sec) agpt.inp -2.920773279 OK ( 0.75 sec) flibe_nopol.inp 0.01126002809 OK ( 0.17 sec) fli_nopol_small1.inp 2.935980451 OK ( 0.07 sec) fli_nopol_small2.inp 0.008731955712 OK ( 0.07 sec) fli_nopol_small3.inp 3.641354401e-06 OK ( 0.07 sec) ch4_no_dihedrals.inp 0.0003547017347 OK ( 0.05 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-3 (225 of 357) done in 26.08 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417645 OK ( 2.69 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733561 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642687 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602 OK ( 0.43 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849697 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621683 OK ( 0.44 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474 OK ( 0.43 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332341 OK ( 0.46 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456 OK ( 0.68 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325019 OK ( 2.23 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925 OK ( 2.07 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718 OK ( 2.18 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336754 OK ( 2.84 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QMMM/QS/regtest-2-erf (226 of 357) done in 17.68 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.80842206 OK ( 2.71 sec) H2-big-2.inp -27.80842206 OK ( 1.07 sec) H2-big-3.inp -27.8085864 OK ( 1.27 sec) H2-big-4.inp -27.80850517 OK ( 1.12 sec) H2-big-5.inp -18.23364515 OK ( 0.61 sec) H2-big-6.inp -18.23364515 OK ( 0.45 sec) H2-big-7.inp -27.80842206 OK ( 1.99 sec) H2-big-8.inp -27.80842206 OK ( 2.14 sec) H2-big-9.inp -27.80839564 OK ( 1.03 sec) H2-big-10.inp -27.8615683 OK ( 3.91 sec) H2-big-11.inp -27.86159042 OK ( 7.14 sec) H2-big-12.inp -27.80842206 OK ( 0.99 sec) H2O-32-se-ls-2.inp -91.84480992 OK ( 3.80 sec) H2-big-nimages.inp -27.80842206 OK ( 1.17 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 4.00 sec) H2O-32-dftb-ls-2-2.inp -32.56646782 OK ( 3.38 sec) H2O-32-dftb-ls-3.inp -65.15650857 OK ( 1.86 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-dm-ls-scf-1 (227 of 357) done in 38.64 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rtp-2 H2-emd_CN.inp -0.9022396856 OK ( 8.42 sec) H2-emd_EM.inp -0.9022400194 OK ( 4.37 sec) H2-emd_ETRS_PADE.inp -0.9022400194 OK ( 4.76 sec) H2-rtp_CN.inp -0.9022396834 OK ( 1.92 sec) H2-rtp_ETRS_PADE.inp -0.9022396835 OK ( 2.62 sec) H2-emd_restart.inp -0.9022400194 OK ( 1.96 sec) H2-emd_restart-1.inp -0.9022410277 OK ( 0.98 sec) H2-rtp_restart.inp -0.9022396835 OK ( 1.85 sec) H2-rtp_restart-1.inp -0.9022396836 OK ( 0.89 sec) H2-rtp-efield.inp -0.8312583089 OK ( 5.56 sec) H2-rtp-efield-vg.inp -0.8355022778 OK ( 3.98 sec) H2-rtp-efield-vg-restart.inp -0.7958942999 OK ( 2.17 sec) H2-emd-efield.inp -0.8760125223 OK ( 5.38 sec) H2-emd-efield-ramp.inp -0.8704554332 OK ( 5.05 sec) H2-emd-efield-custom.inp -0.8805787785 OK ( 6.00 sec) H2-rtp_ETRS_ARNOLDI.inp -0.8805676355 OK ( 2.58 sec) H2-emd_ETRS_ARNOLDI.inp -17.08579286 OK ( 14.38 sec) H2-emd_VG_ETRS_ARNOLDI.inp -17.08551343 OK ( 5.80 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rtp-2 (228 of 357) done in 78.66 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hfx-stress ch3-admm.inp -7.172206793 OK ( 29.67 sec) ch3.inp 28.39028022 OK ( 9.85 sec) ch4-admm.inp -7.106948548 OK ( 14.35 sec) h2o.inp 12.62975064 OK ( 4.51 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hfx-stress (229 of 357) done in 58.37 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/LIBTEST test_01.inp - OK ( 6.15 sec) test_02.inp - OK ( 0.81 sec) test_pw.inp - OK ( 0.23 sec) test_pw_02.inp - OK ( 0.10 sec) test_pw_03.inp - OK ( 0.06 sec) test_pw_04.inp - OK ( 2.96 sec) test_pw_05.inp - OK ( 0.05 sec) test_cp_fm_gemm_01.inp - OK ( 0.24 sec) test_cp_fm_gemm_02.inp - OK ( 1.97 sec) eig.inp - OK ( 0.10 sec) dbcsr_mm_blas.inp - OK ( 6.25 sec) dbcsr_multistack.inp - OK ( 4.80 sec) dbcsr_types.inp - OK ( 1.09 sec) dbcsr_blocks_01.inp 2.097890895e+10 OK ( 18.55 sec) dbcsr_blocks_02.inp 2.122917413e+10 OK ( 12.20 sec) dbcsr_blocks_03.inp - RUNTIME FAIL ( 6.01 sec) dbcsr_blocks_04.inp 2.13044391e+10 OK ( 6.22 sec) dbcsr_blocks_05.inp - RUNTIME FAIL ( 6.40 sec) dbcsr_blocks_06.inp 165599.6072 OK ( 6.18 sec) dbcsr_types_01.inp 215164151.1 OK ( 17.14 sec) dbcsr_types_02.inp 215164151.1 OK ( 0.13 sec) dbcsr_types_03.inp 215164151.1 OK ( 0.44 sec) dbcsr_types_04.inp 215164151.1 OK ( 0.13 sec) dbcsr_types_05.inp 215164151.1 OK ( 0.14 sec) dbcsr_io_1.inp - OK ( 0.37 sec) dbcsr_order_N.inp 1910924.895 OK ( 2.84 sec) dbm_blocks_01.inp 2.097890895e+10 OK ( 0.16 sec) dbm_blocks_02.inp 2.122917413e+10 OK ( 0.16 sec) dbm_blocks_03.inp 2.156153369e+10 OK ( 0.13 sec) dbm_blocks_04.inp 2.13044391e+10 OK ( 0.16 sec) dbm_blocks_05.inp 2.145548829e+10 OK ( 0.15 sec) dbm_blocks_06.inp 165599.6072 OK ( 0.04 sec) dbm_order_N.inp 1910924.895 OK ( 0.66 sec) test_eri_mme_accuracy.inp - OK ( 1.05 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.13 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.12 sec) test_eri_mme_performance.inp - OK ( 2.21 sec) test_minimax.inp - OK ( 0.65 sec) test_shg_integrals_01.inp - OK ( 1.82 sec) test_shg_integrals_02.inp - OK ( 0.63 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/LIBTEST (230 of 357) done in 111.65 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913 OK ( 9.53 sec) H2O_sccs_td_cd5_fg.inp -17.23638537 OK ( 8.49 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-sccs-1 (231 of 357) done in 18.02 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.835982059 OK ( 7.34 sec) CH_BeckeRoussel_R_1.0.inp -5.195660478 OK ( 10.07 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229711 OK ( 2.21 sec) H2O_BeckeRoussel_R_1.0.inp -13.7937285 OK ( 1.04 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.3805829 OK ( 0.47 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.414216057 OK ( 2.11 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240855 OK ( 1.23 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.532503078 OK ( 4.36 sec) CH_GV09_1.0.inp -4.433077607 OK ( 6.37 sec) H2O_GV09_1.0.inp -13.36025091 OK ( 9.64 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hole-funct (232 of 357) done in 44.83 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.2266538 OK ( 10.55 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239 OK ( 11.55 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-sccs-3 (233 of 357) done in 22.09 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/ATOM/regtest-1 Ac.inp -24338.79103 OK ( 0.09 sec) Ag.inp -5315.691187 OK ( 0.37 sec) Al.inp -242.8152325 OK ( 0.26 sec) Am.inp -30427.7928 OK ( 0.46 sec) Ar.inp -526.6944468 OK ( 0.24 sec) As.inp -2260.822277 OK ( 0.33 sec) At.inp -21838.16713 OK ( 0.10 sec) Au.inp -19017.20379 OK ( 0.16 sec) Ba.inp -8135.267023 OK ( 0.13 sec) Be.inp -12.02866675 OK ( 0.09 sec) Bi.inp -21538.49206 OK ( 0.51 sec) B.inp -24.64299612 OK ( 0.27 sec) Bk.inp -29092.10294 OK ( 0.25 sec) Br.inp -2573.230345 OK ( 0.07 sec) Ca.inp -36.62434872 OK ( 0.12 sec) Cd.inp -4755.162251 OK ( 0.06 sec) Ce.inp -7580.953296 OK ( 0.22 sec) Cf.inp -32945.089 OK ( 0.11 sec) C.inp -37.80045348 OK ( 0.22 sec) Cl.inp -12.014422 OK ( 0.12 sec) Cm.inp -32145.5875 OK ( 0.12 sec) Co.inp -1380.064009 OK ( 0.20 sec) Cr.inp -1048.280115 OK ( 0.23 sec) Cs.inp -7783.852859 OK ( 0.34 sec) Cu.inp -1660.94758 OK ( 0.36 sec) Dy.inp -12424.35925 OK ( 0.28 sec) Er.inp -13365.37635 OK ( 0.25 sec) Es.inp -28975.41815 OK ( 0.06 sec) Eu.inp -11038.90094 OK ( 0.27 sec) Fe.inp -1269.185907 OK ( 0.08 sec) F.inp -24.15593024 OK ( 0.11 sec) Fm.inp -31274.34582 OK ( 0.23 sec) Fr.inp -24256.5335 OK ( 0.24 sec) Ga.inp -141.3051365 OK ( 0.13 sec) Gd.inp -10382.68767 OK ( 0.23 sec) Ge.inp -2076.605271 OK ( 0.55 sec) He.inp -2.855160426 OK ( 0.08 sec) Hf.inp -14315.15786 OK ( 0.15 sec) Hg.inp -18489.96942 OK ( 0.48 sec) H.inp -0.4576486485 OK ( 0.10 sec) Ho.inp -12061.46364 OK ( 0.24 sec) I.inp -6277.337938 OK ( 0.07 sec) In.inp -5742.002592 OK ( 0.28 sec) Ir.inp -16809.39285 OK ( 0.33 sec) K.inp -599.8947678 OK ( 0.05 sec) Kr.inp -1202.23854 OK ( 0.11 sec) La.inp -8907.178393 OK ( 0.12 sec) Li.inp -7.448964316 OK ( 0.07 sec) Lr.inp -33560.76145 OK ( 0.17 sec) Lu.inp -13847.75484 OK ( 0.11 sec) Md.inp -32034.92039 OK ( 0.14 sec) Mg.inp -199.838236 OK ( 0.06 sec) Mn.inp -1148.426746 OK ( 0.18 sec) Mo.inp -7.280764062 OK ( 0.11 sec) Na.inp -162.1643619 OK ( 0.47 sec) Nb.inp -3788.706945 OK ( 0.21 sec) Nd.inp -9285.360557 OK ( 0.52 sec) Ne.inp -128.7412924 OK ( 0.42 sec) Ni.inp -1507.584369 OK ( 0.37 sec) N.inp -54.32439274 OK ( 0.12 sec) No.inp -32781.06299 OK ( 0.12 sec) Np.inp -26324.22702 OK ( 0.11 sec) O.inp -74.91645222 OK ( 0.12 sec) Os.inp -16293.59374 OK ( 0.22 sec) Pa.inp -25009.63765 OK ( 0.19 sec) Pb.inp -19523.62004 OK ( 0.34 sec) Pd.inp -4937.941494 OK ( 0.35 sec) P.inp -341.0254221 OK ( 0.61 sec) Pm.inp -9651.249736 OK ( 0.24 sec) Po.inp -20670.5023 OK ( 0.22 sec) Pr.inp -8895.9693 OK ( 0.18 sec) Pt.inp -16995.85582 OK ( 0.17 sec) Pu.inp -27028.45989 OK ( 0.39 sec) Ra.inp -14723.1044 OK ( 0.12 sec) Rb.inp -2936.319637 OK ( 0.37 sec) Re.inp -15779.78313 OK ( 0.11 sec) Rh.inp -4682.99153 OK ( 0.08 sec) Rn.inp -21819.77638 OK ( 0.46 sec) Ru.inp -4438.88236 OK ( 0.22 sec) Sb.inp -6310.230408 OK ( 0.21 sec) Sc.inp -758.6652874 OK ( 0.19 sec) Se.inp -2401.12096 OK ( 0.30 sec) Si.inp -289.360567 OK ( 0.24 sec) S.inp -398.0932977 OK ( 0.24 sec) Sm.inp -10038.12256 OK ( 0.36 sec) Sn.inp -6019.814832 OK ( 0.20 sec) Sr.inp -3129.388219 OK ( 0.19 sec) Ta.inp -14795.4749 OK ( 0.22 sec) Tb.inp -11229.64912 OK ( 0.15 sec) Tc.inp -4206.714144 OK ( 0.13 sec) Te.inp -6614.277191 OK ( 0.28 sec) Th.inp -24362.66531 OK ( 0.50 sec) Ti.inp -849.0698698 OK ( 0.21 sec) Tl.inp -18964.98039 OK ( 0.10 sec) Tm.inp -12943.67323 OK ( 0.33 sec) U.inp -25598.13038 OK ( 0.58 sec) V.inp -941.6606751 OK ( 0.07 sec) W.inp -15283.01803 OK ( 0.22 sec) Xe.inp -5307.534782 OK ( 0.20 sec) Yb.inp -13395.79405 OK ( 0.14 sec) Y.inp -3333.557346 OK ( 0.13 sec) Zn.inp -1699.535304 OK ( 0.12 sec) Zr.inp -3536.662608 OK ( 0.21 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/ATOM/regtest-1 (234 of 357) done in 23.00 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166 OK ( 4.25 sec) C4H10-qmmm-gauss-1.inp -27.99615936 OK ( 0.83 sec) C4H10-qmmm-gauss-2.inp -14.56442038 OK ( 3.37 sec) C4H10-qmmm-gauss-3.inp -16.28646466 OK ( 4.74 sec) C4H10-qmmm-gauss-4.inp -14.206401 OK ( 1.66 sec) C4H10-qmmm-gauss-5.inp -14.28544754 OK ( 1.71 sec) C4H10-qmmm-gauss-6.inp -14.31222248 OK ( 2.03 sec) C4H10-qmmm-gauss-7.inp -14.81644226 OK ( 1.85 sec) C4H10-qmmm-gauss-9.inp -14.55938091 OK ( 1.18 sec) C4H10-qmmm-gauss-10.inp -58.78194355 OK ( 2.88 sec) C4H10-qmmm-gauss-11.inp -69.41864519 OK ( 6.64 sec) C11H24-qmmm-gauss-0.inp -27.43055948 OK ( 1.93 sec) sio2-qmmm-gauss-1.inp -487.2560265 OK ( 2.85 sec) sio2-qmmm-gauss-2.inp -487.3189845 OK ( 2.07 sec) sio2-qmmm-gauss-3.inp -488.027141 OK ( 0.77 sec) constr.inp -28.23141514 OK ( 5.00 sec) C4H10-qmmm-gauss-12.inp -14.31222248 OK ( 2.84 sec) constr_hb_mm.inp -30.72831524 OK ( 4.19 sec) constr_hb_qm.inp -30.55019252 OK ( 4.79 sec) water_3_dist.inp -17.13144098 OK ( 5.16 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QMMM/QS/regtest-3 (235 of 357) done in 60.73 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.00505392 OK ( 14.13 sec) RI_laplace_MP2_CH3.inp -7.261764759 OK ( 15.09 sec) RI_laplace_MP2_CH3_svd.inp -7.261764759 OK ( 13.07 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-laplace-mp2 (236 of 357) done in 42.30 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-nmr-5 h2o-gapw-1.inp 458.213 OK ( 10.02 sec) h2o-gapw-3.inp 68.8564 OK ( 4.75 sec) h2o-gapw-4.inp 427.748 OK ( 9.13 sec) o2-gapw-uks-1.inp 754.628 OK ( 20.45 sec) o2-gapw-uks-3.inp 1068.29 OK ( 23.32 sec) o2-gapw-uks-4.inp 766.651 OK ( 26.84 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-nmr-5 (237 of 357) done in 94.52 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/NNP/regtest-1 H2O-64_NNP_MD.inp 3751.242183 OK ( 3.27 sec) H2O_C-NNP_MD.inp 58.64880952 OK ( 0.32 sec) H2O-64_C-NNP_MD.inp 3751.242358 OK ( 3.50 sec) H2O-64_C-NNP_MD-NpT.inp 3751.26784 OK ( 3.84 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 3751.248416 OK ( 14.51 sec) H2O-64_C-NNP_biased_MD.inp 3751.242322 OK ( 3.07 sec) H2O-64_C-NNP_biased_MD_restart.inp 3751.241244 OK ( 3.43 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/NNP/regtest-1 (238 of 357) done in 31.93 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 2.75 sec) TNF2_OPLS.inp -0.0322667243 OK ( 3.10 sec) H+.inp 0.016349648 OK ( 0.34 sec) ef.inp 0.0002374429735 OK ( 0.06 sec) h2o-32-g3x3-mult.inp -0.6108811618 OK ( 0.60 sec) 1atom_multipole.inp 3.42644949e-07 OK ( 0.13 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 ( 0.04 sec) multipole_charge_quadrupole.inp -0.0750696115 OK ( 0.04 sec) multipole_dipole.inp -0.01081858895 OK ( 0.04 sec) multipole_dipole_quadrupole.inp -0.002019442612 OK ( 0.04 sec) multipole_quadrupole.inp -0.001005395772 OK ( 0.04 sec) multipole_zero.inp 0.1138900356 OK ( 0.04 sec) deca_ala_include.inp -1.036150905 OK ( 0.24 sec) multipole_ch_dip.dbg_f.inp -1.244734915 OK ( 0.96 sec) multipole_ch_dip.dbg_f_real.inp -1.244734654 OK ( 1.18 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929488 OK ( 1.59 sec) multipole_ch_dip_qu.dbg_f.inp -0.4259598384 OK ( 0.53 sec) multipole_ch_qu.dbg_f.inp -1.023163613 OK ( 0.60 sec) multipole_ch_qu.dbg_f_real.inp -1.023163703 OK ( 3.00 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514 OK ( 2.05 sec) multipole_charge.dbg_f.inp -0.4486011401 OK ( 0.18 sec) multipole_charge.dbg_f_real.inp -0.445548301 OK ( 1.06 sec) multipole_charge.dbg_f_rec.inp -0.4486216233 OK ( 0.19 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-1-3 (239 of 357) done in 19.01 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521 OK ( 2.64 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408 OK ( 0.91 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208 OK ( 0.49 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682755 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452861 OK ( 0.62 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123919 OK ( 0.97 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867787 OK ( 0.65 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834968 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820136 OK ( 0.57 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847145 OK ( 0.81 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841636 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812154 OK ( 0.49 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855955 OK ( 0.83 sec) H2O-qmmm-gauss-14-geep-17.inp -12.9186126 OK ( 1.16 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839463 OK ( 5.07 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QMMM/QS/regtest-2-swave (240 of 357) done in 17.41 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-bs cu2cl6_m1_std.inp -183.7748283 OK ( 31.95 sec) cu2cl6_m3_std.inp -169.4314833 OK ( 24.16 sec) cu2cl6_m1_clp6cud9.inp -183.9892066 OK ( 13.52 sec) cu2cl6_m3_clp6cud9.inp -183.7605197 OK ( 12.11 sec) o2.inp -31.67129697 OK ( 28.71 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-bs (241 of 357) done in 110.44 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-stress LiH-stress-lda-rks.inp 0.01432163169 OK ( 6.77 sec) LiH-stress-lda-uks.inp -0.05413312336 OK ( 11.98 sec) LiH-stress-pbe-rks.inp 0.3105924288 OK ( 3.64 sec) LiH-stress-pbe-uks.inp 0.1150907443 OK ( 7.44 sec) SiC-stress-pbe-nlcc.inp -18.46323671 OK ( 4.41 sec) SiC-stress-tpss.inp 1.331450561 OK ( 19.27 sec) SiC-stress-br89.inp -5.122234096 OK ( 13.91 sec) LiH-stress-pbe-uks-vdW.inp -0.26652349 OK ( 6.08 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-stress (242 of 357) done in 73.51 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-1-2 water_3.inp 0.002476946664 OK ( 1.90 sec) water_3_g3x3.inp -0.0001460912836 OK ( 0.96 sec) water_3_dist.inp -0.000146090953 OK ( 1.12 sec) water32_hbonds_2.inp -1.107906624 OK ( 1.01 sec) water_hbonds_dist.inp 7.579961446e-05 OK ( 1.06 sec) ethene.inp 0.003001931812 OK ( 0.78 sec) butane.inp 0.04659131174 OK ( 4.77 sec) deca_ala.inp -1.036150905 OK ( 0.28 sec) deca_ala2.inp -1.036144564 OK ( 0.39 sec) deca_ala2_xyz.inp -1.011389102 OK ( 1.24 sec) deca_ala2_xyz_pdb.inp -1.026383719 OK ( 0.33 sec) deca_ala3.inp -1.036150905 OK ( 0.26 sec) deca_ala_reftraj.inp -1.036150905 OK ( 0.35 sec) deca_ala4.inp -1.041881139 OK ( 0.38 sec) deca_ala_reftraj2.inp -1.041881139 OK ( 0.30 sec) deca_ala_reftraj2_deprecated.inp -1.041881139 OK ( 0.29 sec) deca_ala_reftraj3.inp -1.041515539 OK ( 0.19 sec) deca_ala_reftraj3_deprecated.inp -1.041515539 OK ( 0.18 sec) deca_ala5.inp -0.9626461164 OK ( 0.37 sec) h2po4.inp -7.93833783 OK ( 1.23 sec) multi_psf.inp -3.795124601 OK ( 2.85 sec) multi_frag.inp -4.17322869 OK ( 4.33 sec) multi_frag_check.inp -4.17322869 OK ( 2.20 sec) deca_ala_intern.inp 0.1527991429 OK ( 0.38 sec) water_intern.inp 0.003267090217 OK ( 0.23 sec) argon_msst.inp 400.6214697 OK ( 0.16 sec) argon_msst_damped.inp 393.9878894 OK ( 0.12 sec) h2.inp 0.0031286159 OK ( 0.06 sec) h2_parse.inp 0.0031286159 OK ( 0.11 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-1-2 (243 of 357) done in 27.83 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-4 acn.inp -0.1881815957 OK ( 1.60 sec) nh3-meta-1.inp 0.1103559725 OK ( 2.30 sec) nh3-meta-ref.inp - OK ( 0.46 sec) nh3-meta-ref2.inp - OK ( 0.21 sec) nh3-meta-2.inp 0.1036620339 OK ( 2.02 sec) ethene_colv0.inp 0.006463893109 OK ( 1.72 sec) ethene_colv1.inp 0.006465626681 OK ( 1.94 sec) ethene_colv1_npt.inp 0.001718956888 OK ( 2.87 sec) ethene_colv2.inp 0.01767438685 OK ( 3.22 sec) ethene_colv2_npt.inp 0.003927839725 OK ( 3.06 sec) H2O-32_SPME_fp.inp -0.5735009081 OK ( 2.89 sec) H2O-restraint.inp 0.00160734238 OK ( 0.30 sec) ethene-restraint.inp 0.0008139311331 OK ( 0.45 sec) ethene-restraint2.inp 0.0008139311331 OK ( 0.45 sec) ethene-no-restraint.inp 0.0008004261709 OK ( 0.44 sec) ethene-ck-restraint.inp 0.0008004261709 OK ( 0.48 sec) H2O-restraint_3x3.inp 0.0007691554211 OK ( 0.36 sec) nh3-restraint4x6.inp 0.005036643722 OK ( 0.29 sec) nh3-restraint-fixd.inp 0.002764791319 OK ( 0.25 sec) loop.inp -1.109752142 OK ( 0.40 sec) pentadiene.inp 0.03471293069 OK ( 0.33 sec) cyhex.inp 0.03344674451 OK ( 0.34 sec) cycbut.inp 0.1466999556 OK ( 0.26 sec) H2O-1.inp -0.0001707547128 OK ( 0.98 sec) H2O-2-mul0.inp -0.0001707547128 OK ( 0.94 sec) H2O-2-ovwr.inp -0.0001707547128 OK ( 0.49 sec) H2O-2-multi.inp -0.0001707547128 OK ( 0.79 sec) H2O-2-multi-pw.inp -0.0001707547128 OK ( 0.41 sec) h2o2_amber.inp 0.03791021745 OK ( 0.17 sec) gly_amber.inp -0.007347946905 OK ( 0.25 sec) mol_amber.inp -0.00785339124 OK ( 0.18 sec) acn_respa.inp -0.1612282397 OK ( 2.20 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.31 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 3.24 sec) nh3_wat-restraint-fixd-4.inp -0.006103082 OK ( 0.45 sec) nh3_bfgs.inp -6.37288e-05 OK ( 0.33 sec) nh3_bfgs_r.inp -6.37306e-05 OK ( 0.31 sec) ethene_colv1_growth.inp 0.01249728763 OK ( 3.15 sec) ethene_colv1_growth_lim.inp 0.008771620653 OK ( 3.18 sec) H2O-restraint_2.inp 0.0002002514784 OK ( 0.33 sec) H2O-restraint_2r.inp 0.0002322717785 OK ( 0.33 sec) nh3-meta-walks_1.inp 0.000709668226 OK ( 1.17 sec) nh3-meta-walks_2.inp 0.01164271669 OK ( 1.40 sec) nh3-meta-walks_1r.inp 0.009558684015 OK ( 1.55 sec) nh3-meta-walks_2r.inp 0.01466335265 OK ( 1.41 sec) H2O-meta-combine.inp 0.001043126139 OK ( 0.55 sec) lewis.inp -25.42349944 OK ( 0.76 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-4 (244 of 357) done in 51.51 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-cdft-3 HeH-noconstraint.inp -3.010674466 OK ( 7.11 sec) HeH-cdft-state-1.inp 0.04840644456 OK ( 5.58 sec) HeH-cdft-state-2.inp 1.819391902 OK ( 14.64 sec) HeH-mixed-cdft-1.inp 509.0542757 OK ( 1.53 sec) HeH-mixed-cdft-2.inp 509.0542757 OK ( 1.19 sec) HeH-mixed-cdft-3.inp 544.9501802 OK ( 2.52 sec) HeH-mixed-cdft-11.inp 616.6416036 OK ( 1.48 sec) HeH-mixed-cdft-4.inp -2.43258809 OK ( 1.51 sec) HeH-mixed-cdft-5.inp -2.43258809 OK ( 1.76 sec) HeH-mixed-cdft-6.inp -2.438344397 OK ( 6.64 sec) HeH-mixed-cdft-7.inp -2.438344397 OK ( 4.82 sec) HeH-mixed-cdft-12.inp -2.845482873 OK ( 0.72 sec) HeH-mixed-cdft-8.inp 509.0542757 OK ( 1.45 sec) HeH-mixed-cdft-9.inp -2.43258809 OK ( 1.72 sec) HeH-mixed-cdft-10.inp -2.438344397 OK ( 5.77 sec) HeH-mixed-cdft-13.inp -2.845482873 OK ( 3.38 sec) HeH-mixed-cdft-14.inp -2.43258809 OK ( 1.59 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-cdft-3 (245 of 357) done in 63.42 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.010674466 OK ( 6.97 sec) HeH-cdft-newton-fd1.inp -2.432124886 OK ( 11.01 sec) HeH-cdft-md-newton-1-1.inp -2.43812205 OK ( 10.31 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661 OK ( 26.09 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661 OK ( 11.92 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966 OK ( 9.60 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-cdft-4-3 (246 of 357) done in 75.89 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216 OK ( 15.08 sec) si8_broy_kry.inp -31.0653445 OK ( 17.49 sec) si8_broy_kry_r.inp -31.06537127 OK ( 37.04 sec) H2O-meta-mindisp.inp -17.14429286 OK ( 24.56 sec) H2O-meta-mindisp2.inp -17.15000414 OK ( 8.67 sec) si8_broy_lsd.inp -31.14863008 OK ( 4.82 sec) md-01.inp -1.163861679 OK ( 7.89 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-7 (247 of 357) done in 115.55 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.1167307 OK ( 5.26 sec) Cu-H2-qmmm-image-1-gpw.inp -1.1167307 OK ( 3.23 sec) Cu-H2-qmmm-image-2.inp -1.15440438 OK ( 2.91 sec) Cu-H2-qmmm-image-3.inp -1.1167307 OK ( 4.58 sec) Cu-H2-qmmm-image-4.inp -1.115201451 OK ( 1.57 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QMMM/QS/regtest-image (248 of 357) done in 17.56 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131514 OK ( 2.83 sec) c8_broy.inp -43.77621009 OK ( 1.74 sec) c8_broy_gop.inp -44.22132785 OK ( 4.97 sec) c8_broy_gapw.inp -41.31719461 OK ( 2.02 sec) c8_broy_gapw_gop.inp -41.82739237 OK ( 4.59 sec) Ne_nlcc_md.inp -70.15254024 OK ( 5.65 sec) c8_broy_elpa.inp -43.77621009 OK ( 1.93 sec) Ne_GAPW_nlcc_md.inp -70.17028026 OK ( 4.07 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-6-4 (249 of 357) done in 27.80 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-laplace-mp2-cubic H2O.inp - RUNTIME FAIL ( 13.08 sec) CH3.inp - RUNTIME FAIL ( 15.11 sec) CH3_svd.inp - RUNTIME FAIL ( 14.73 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-laplace-mp2-cubic (250 of 357) done in 42.92 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-2 H2O-32_ewald.inp -0.6115439358 OK ( 0.31 sec) H2O-32_PME.inp -0.6115441813 OK ( 0.52 sec) H2O-32_SPME.inp -0.6115450213 OK ( 0.35 sec) H2O-32_SPME_avg2.inp -0.6052731985 OK ( 0.16 sec) H2O-32_SPME_res_1.inp -0.600749554 OK ( 0.24 sec) H2O-32_SPME_res_2.inp -0.5899348033 OK ( 0.34 sec) H2O-32_SPME_res_3.inp -0.5958816533 OK ( 0.31 sec) H2O-32_SPME_res_4.inp -0.6089530269 OK ( 0.17 sec) H2O-32_NPT.inp -0.6145239942 OK ( 0.41 sec) H2O-32_NPT_res_1.inp -0.5973149057 OK ( 0.19 sec) H2O-32_NPT_res_2.inp -0.5883765526 OK ( 0.46 sec) H2O-32_NPT_res_3.inp -0.6017091629 OK ( 0.22 sec) H2O-32_NPT_res_4.inp -0.6173833818 OK ( 0.14 sec) H2O-32_NPT_res_5.inp -0.6145239942 OK ( 0.23 sec) water_IPBV.inp -7.744266187 OK ( 1.09 sec) water_IPBV_flex.inp -6.428099995 OK ( 1.03 sec) sod.inp 11.94215043 OK ( 0.31 sec) sod2.inp 11.94215043 OK ( 0.32 sec) H2O-32_SPME_fixed.inp -0.6246238854 OK ( 1.04 sec) H2O-32_SPME_fixed_mol.inp -0.6293465297 OK ( 1.12 sec) nacl_wat.inp -9.110296224 OK ( 2.07 sec) H2O-ST_debug.inp 1.978444e-06 OK ( 2.87 sec) H2O-32_SPME_fixed_clv.inp -8.022027443e-05 OK ( 0.91 sec) H2O-32_SPME_fixed_cross_clv.inp -0.004523242226 OK ( 0.83 sec) H2O_cs_intra_debug.inp - OK ( 4.08 sec) H2O_cs_intra_debug.inp 1.57e-06 OK ( 2.90 sec) H2O_cs_intra_geo_opt.inp -0.9176996145 OK ( 0.76 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/Fist/regtest-2 (251 of 357) done in 23.35 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.25351956 OK ( 12.54 sec) H2O_ADMM_MP2.inp -17.09815192 OK ( 25.98 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-4 (252 of 357) done in 38.52 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 180.498851 OK ( 7.45 sec) H2O-VIB-MS-INT-2.inp 180.498851 OK ( 2.88 sec) vib-mixed.inp 2160.693948 OK ( 9.63 sec) dip-mixed.inp -17.24850633 OK ( 1.20 sec) vib-int-mixed.inp 2284.489403 OK ( 14.87 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ot-1-vib (253 of 357) done in 36.03 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-2 Ne2.inp - RUNTIME FAIL ( 8.42 sec) H2O-02.inp -17.15709736 OK ( 13.20 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-2 (254 of 357) done in 21.61 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035427 OK ( 4.87 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352465 OK ( 6.80 sec) CH3-hybrid-handh-lsd.inp -39.50416074 OK ( 3.07 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374964 OK ( 2.98 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291 OK ( 2.73 sec) NE-hybrid-HSE03-lda.inp -128.913848 OK ( 2.92 sec) NE-hybrid-HSE06-lda.inp -128.8011215 OK ( 2.80 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hybrid-2 (255 of 357) done in 26.17 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-3 H2O-03.inp -17.1563422 OK ( 11.63 sec) CH3_GPW.inp -7.299545357 OK ( 17.80 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-3 (256 of 357) done in 29.43 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.8827105 OK ( 5.36 sec) C11H24-qmmmgapw-gauss-0.inp -28.04219735 OK ( 4.16 sec) H2O-qmmm-gapw-fdbg.inp -15.85173442 OK ( 25.23 sec) H2O-qmmm-hfx.inp -17.60433794 OK ( 6.34 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QMMM/QS/regtest-gapw (257 of 357) done in 41.10 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-laplace-mp2-cubic-2 H2O_md.inp - RUNTIME FAIL ( 12.18 sec) H2O_md_periodic.inp - RUNTIME FAIL ( 13.32 sec) H2O_dh_admm.inp - RUNTIME FAIL ( 16.47 sec) H2O_dh_meta.inp - RUNTIME FAIL ( 12.49 sec) H2O_dh_stress.inp - RUNTIME FAIL ( 19.85 sec) CH3_md.inp - RUNTIME FAIL ( 16.03 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-laplace-mp2-cubic-2 (258 of 357) done in 90.34 sec Got more than 50 errors, aborting... ------------------------------- Errors --------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rpa-cubic-scaling-2/H2O_md.inp.out Iteration Convergence Energy [au] ******************************************************************************* 1 0.149078E-02 -0.421768119659 2 0.158985E-03 -0.421770410464 3 0.201232E-07 -0.421770436813 Energy components [Hartree] Total Energy :: -0.421770436813 Band Energy :: -0.187876005204 Kinetic Energy :: 0.476369521487 Potential Energy :: -0.898139958300 Virial (-V/T) :: 1.885385016858 Core Energy :: -0.480186100695 XC Energy :: -0.251990234358 Coulomb Energy :: 0.310405898241 Total Pseudopotential Energy :: -0.973216066998 Local Pseudopotential Energy :: -0.973216066998 Nonlocal Pseudopotential Energy :: 0.000000000000 Confinement :: 0.166604448159 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.187876 -5.112366 Total Electron Density at R=0: 0.222832 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 8 8.000 1.000 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 1.4 0.40153083 -16.9965575659 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.1 0.24339393 -17.0579529146 -6.14E-02 3 P_Mix/Diag. 0.40E+00 0.1 0.14726517 -17.0947709029 -3.68E-02 4 P_Mix/Diag. 0.40E+00 0.1 0.08973468 -17.1163828145 -2.16E-02 5 DIIS/Diag. 0.22E-02 0.1 0.05557597 -17.1291781463 -1.28E-02 6 DIIS/Diag. 0.13E-02 0.1 0.00218066 -17.1481549930 -1.90E-02 7 DIIS/Diag. 0.64E-02 0.1 0.00259520 -17.1481404762 1.45E-05 8 DIIS/Diag. 0.13E-03 0.1 0.00007706 -17.1481555394 -1.51E-05 9 DIIS/Diag. 0.19E-04 0.1 0.00001050 -17.1481555474 -7.99E-09 10 DIIS/Diag. 0.58E-05 0.1 0.00000227 -17.1481555476 -1.89E-10 11 DIIS/Diag. 0.16E-05 0.1 0.00000057 -17.1481555476 -9.08E-12 12 DIIS/Diag. 0.89E-07 0.1 0.00000001 -17.1481555476 -5.36E-13 *** SCF run converged in 12 steps *** Electronic density on regular grids: -7.9994891737 0.0005108263 Core density on regular grids: 8.0008955185 0.0008955185 Total charge density on r-space grids: 0.0014063448 Total charge density g-space grids: 0.0014063448 Overlap energy of the core charge distribution: 0.00000005897467 Self energy of the core charge distribution: -44.06755038100893 Core Hamiltonian energy: 12.92813224389656 Hartree energy: 18.24511802315766 Exchange-correlation energy: -4.25385549262459 Total energy: -17.14815554760463 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.372406 -0.372406 2 H 2 0.813797 0.186203 3 H 2 0.813797 0.186203 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.104 -1.104 2 H 2 1.000 0.447 0.553 3 H 2 1.000 0.447 0.553 Total Charge 0.003 !-----------------------------------------------------------------------------! RI-RPA section -------------- RI_INFO| RI metric: OVERLAP RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.14 MiB MEMORY_INFO| Compression factor: 2.48 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.14895e+12, checksum GPU: 3.69521e+11 checksum_diff: -7.79432e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rpa-cubic-scaling-2/H2O_md_periodic.inp.out 8 8.000 1.000 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 1706 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 2565665 HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 5.46 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Number of periodic image cells considered: 93 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 1847 1 P_Mix/Diag. 0.40E+00 2.9 0.38552311 -17.0223163313 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.2 0.22540667 -17.0821915569 -5.99E-02 3 P_Mix/Diag. 0.40E+00 0.2 0.13908713 -17.1238042019 -4.16E-02 4 P_Mix/Diag. 0.40E+00 0.2 0.08423473 -17.1515477892 -2.77E-02 5 DIIS/Diag. 0.40E-02 0.2 0.05118880 -17.1692245577 -1.77E-02 6 DIIS/Diag. 0.13E-02 0.1 0.00138668 -17.1972348769 -2.80E-02 7 DIIS/Diag. 0.41E-02 0.1 0.00202133 -17.1972237387 1.11E-05 8 DIIS/Diag. 0.22E-03 0.2 0.00006715 -17.1972362236 -1.25E-05 9 DIIS/Diag. 0.65E-04 0.2 0.00002732 -17.1972362359 -1.23E-08 10 DIIS/Diag. 0.45E-05 0.2 0.00000184 -17.1972362375 -1.59E-09 11 DIIS/Diag. 0.13E-05 0.1 0.00000043 -17.1972362375 -4.24E-12 12 DIIS/Diag. 0.42E-07 0.2 0.00000002 -17.1972362375 -3.55E-13 *** SCF run converged in 12 steps *** Electronic density on regular grids: -8.0000160234 -0.0000160234 Core density on regular grids: 8.0000042182 0.0000042182 Total charge density on r-space grids: -0.0000118052 Total charge density g-space grids: -0.0000118052 Overlap energy of the core charge distribution: 0.00000005897467 Self energy of the core charge distribution: -44.06755038100893 Core Hamiltonian energy: 12.98319951995320 Hartree energy: 18.13918340046996 Exchange-correlation energy: -3.26949970506238 Hartree-Fock Exchange energy: -0.98256913083254 Total energy: -17.19723623750602 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.408139 -0.408139 2 H 2 0.796453 0.203547 3 H 2 0.795407 0.204593 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.112 -1.112 2 H 2 1.000 0.443 0.557 3 H 2 1.000 0.443 0.557 Total Charge 0.003 !-----------------------------------------------------------------------------! RI-RPA section -------------- ERI_MME| Potential: Coulomb ERI_MME| Cutoff for ERIs [a.u.]: 300.0 ERI_MME| Number of terms in minimax approximation: 20 RI_INFO| RI metric: TRUNCATED COULOMB RI_INFO| Cutoff Radius [angstrom]: 1.50 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.09 MiB MEMORY_INFO| Compression factor: 3.73 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.14895e+12, checksum GPU: 3.69521e+11 checksum_diff: -7.79432e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rpa-cubic-scaling-2/H2O_dh_admm.inp.out Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 1757 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 41301 HFX_MEM_INFO| Number of sph. ERI's calculated: 41301 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 41301 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 8.07 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 1879 1 OT DIIS 0.15E+00 4.2 0.00804040 -17.1303970227 -1.71E+01 2 OT DIIS 0.15E+00 0.2 0.00337420 -17.1310233795 -6.26E-04 3 OT DIIS 0.15E+00 0.2 0.00049955 -17.1311646169 -1.41E-04 4 OT DIIS 0.15E+00 0.2 0.00007438 -17.1311676578 -3.04E-06 5 OT DIIS 0.15E+00 0.2 0.00003251 -17.1311677152 -5.74E-08 6 OT DIIS 0.15E+00 0.3 0.00000596 -17.1311677297 -1.45E-08 7 OT DIIS 0.15E+00 0.4 0.00000076 -17.1311677302 -4.99E-10 8 OT DIIS 0.15E+00 0.4 0.00000025 -17.1311677302 -4.80E-12 9 OT DIIS 0.15E+00 0.4 0.00000002 -17.1311677302 -4.87E-13 *** SCF run converged in 9 steps *** Electronic density on regular grids: -7.9994943213 0.0005056787 Core density on regular grids: 8.0008955185 0.0008955185 Total charge density on r-space grids: 0.0014011971 Total charge density g-space grids: 0.0014011971 Overlap energy of the core charge distribution: 0.00000005897467 Self energy of the core charge distribution: -44.06755038100893 Core Hamiltonian energy: 12.89486748555483 Hartree energy: 18.27667194866648 Exchange-correlation energy: -2.47104454035470 Hartree-Fock Exchange energy: -1.76411230205244 Total energy: -17.13116773022008 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.458310 -0.458310 2 H 2 0.770845 0.229155 3 H 2 0.770845 0.229155 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.112 -1.112 2 H 2 1.000 0.443 0.557 3 H 2 1.000 0.443 0.557 Total Charge 0.003 !-----------------------------------------------------------------------------! RI-RPA section -------------- RI_INFO| RI metric: OVERLAP RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.14 MiB MEMORY_INFO| Compression factor: 2.48 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.1279e+12, checksum GPU: 3.62613e+11 checksum_diff: -7.65287e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rpa-cubic-scaling-2/H2O_dh_meta.inp.out ******************************************************************************* 1 0.147148E-02 -0.421727317871 2 0.157098E-03 -0.421729551161 3 0.196245E-07 -0.421729576905 Energy components [Hartree] Total Energy :: -0.421729576905 Band Energy :: -0.187783985745 Kinetic Energy :: 0.476588596328 Potential Energy :: -0.898318173233 Virial (-V/T) :: 1.884892295272 Core Energy :: -0.480162322097 XC Energy :: -0.252039893580 Coulomb Energy :: 0.310472638772 Total Pseudopotential Energy :: -0.973405372468 Local Pseudopotential Energy :: -0.973405372468 Nonlocal Pseudopotential Energy :: 0.000000000000 Confinement :: 0.166544540437 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.187784 -5.109862 Total Electron Density at R=0: 0.222991 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 8 8.000 1.000 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 1.7 0.38320189 -16.7270791076 -1.67E+01 2 P_Mix/Diag. 0.40E+00 0.1 0.24583846 -16.7835960579 -5.65E-02 3 P_Mix/Diag. 0.40E+00 0.1 0.15125789 -16.8187034038 -3.51E-02 4 P_Mix/Diag. 0.40E+00 0.2 0.09307796 -16.8397778510 -2.11E-02 5 DIIS/Diag. 0.23E-02 0.1 0.05886469 -16.8524278682 -1.27E-02 6 DIIS/Diag. 0.16E-02 0.1 0.00489122 -16.8714325628 -1.90E-02 7 DIIS/Diag. 0.69E-02 0.1 0.00619435 -16.8714070930 2.55E-05 8 DIIS/Diag. 0.24E-03 0.1 0.00038947 -16.8714329446 -2.59E-05 9 DIIS/Diag. 0.25E-03 0.1 0.00020000 -16.8714325296 4.15E-07 10 DIIS/Diag. 0.24E-05 0.1 0.00000126 -16.8714327684 -2.39E-07 11 DIIS/Diag. 0.19E-05 0.1 0.00000067 -16.8714327667 1.68E-09 *** SCF run converged in 11 steps *** Electronic density on regular grids: -7.9994978776 0.0005021224 Core density on regular grids: 8.0006543775 0.0006543775 Total charge density on r-space grids: 0.0011564999 Total charge density g-space grids: 0.0011564999 Overlap energy of the core charge distribution: 0.00000006273741 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.89479700907238 Hartree energy: 18.54211995802937 Exchange-correlation energy: -3.96119479983643 Total energy: -16.87143276673491 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.357537 -0.357537 2 H 2 0.821233 0.178767 3 H 2 0.821230 0.178770 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.094 -1.094 2 H 2 1.000 0.452 0.548 3 H 2 1.000 0.452 0.548 Total Charge 0.003 !-----------------------------------------------------------------------------! RI-RPA section -------------- GPW_INFO| Density cutoff [a.u.]: 30.0 GPW_INFO| Relative density cutoff [a.u.]: 10.0 RI_INFO| RI metric: OVERLAP RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.14 MiB MEMORY_INFO| Compression factor: 2.48 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.14895e+12, checksum GPU: 3.69521e+11 checksum_diff: -7.79432e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rpa-cubic-scaling-2/H2O_dh_stress.inp.out Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 1732 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 4238455 HFX_MEM_INFO| Number of sph. ERI's calculated: 41301 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 41301 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 8.07 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Number of periodic image cells considered: 123 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 1890 1 OT DIIS 0.15E+00 5.0 0.53317728 -16.0183761603 -1.60E+01 2 OT DIIS 0.15E+00 0.4 0.18780001 -15.9369677978 8.14E-02 3 OT DIIS 0.15E+00 0.2 0.34553163 -16.4651222495 -5.28E-01 4 OT SD 0.15E+00 0.3 0.36445045 -16.7886237238 -3.24E-01 5 OT DIIS 0.15E+00 0.2 0.45163584 -16.0786116420 7.10E-01 6 OT DIIS 0.15E+00 0.2 0.24253748 -17.1537618348 -1.08E+00 7 OT DIIS 0.15E+00 0.2 0.24648699 -17.1558409453 -2.08E-03 8 OT DIIS 0.15E+00 0.3 0.14713659 -17.2401605104 -8.43E-02 9 OT SD 0.15E+00 0.3 0.14872640 -17.2412709234 -1.11E-03 10 OT DIIS 0.15E+00 0.3 0.48231835 -16.8979685632 3.43E-01 11 OT DIIS 0.15E+00 0.3 0.17797681 -17.2364428576 -3.38E-01 12 OT DIIS 0.15E+00 0.3 0.10469046 -17.2652566884 -2.88E-02 13 OT DIIS 0.15E+00 0.2 0.01577245 -17.2873861431 -2.21E-02 14 OT DIIS 0.15E+00 0.3 0.04071189 -17.2864723564 9.14E-04 15 OT DIIS 0.15E+00 0.3 0.00291648 -17.2891378208 -2.67E-03 16 OT DIIS 0.15E+00 0.4 0.00035986 -17.2891603959 -2.26E-05 17 OT DIIS 0.15E+00 0.4 0.00009681 -17.2891617124 -1.32E-06 18 OT DIIS 0.15E+00 0.8 0.00003022 -17.2891618108 -9.84E-08 19 OT DIIS 0.15E+00 0.5 0.00002168 -17.2891618218 -1.10E-08 20 OT DIIS 0.15E+00 0.5 0.00000688 -17.2891618245 -2.71E-09 21 OT DIIS 0.15E+00 0.4 0.00000303 -17.2891618251 -5.74E-10 22 OT DIIS 0.15E+00 0.5 0.00000177 -17.2891618252 -1.31E-10 23 OT DIIS 0.15E+00 0.4 0.00000095 -17.2891618253 -5.43E-11 *** SCF run converged in 23 steps *** Electronic density on regular grids: -8.0017371206 -0.0017371206 Core density on regular grids: 7.9990372713 -0.0009627287 Total charge density on r-space grids: -0.0026998494 Total charge density g-space grids: -0.0026998494 Overlap energy of the core charge distribution: 0.00000005897467 Self energy of the core charge distribution: -44.06755038100893 Core Hamiltonian energy: 13.09726701747698 Hartree energy: 17.93909290262302 Exchange-correlation energy: -2.48761948116506 Hartree-Fock Exchange energy: -1.77035194217565 Total energy: -17.28916182527497 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.504277 -0.504277 2 H 2 0.747862 0.252138 3 H 2 0.747862 0.252138 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.117 -1.117 2 H 2 1.000 0.442 0.558 3 H 2 1.000 0.442 0.558 Total Charge -0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- GPW_INFO| Density cutoff [a.u.]: 40.0 GPW_INFO| Relative density cutoff [a.u.]: 12.5 RI_INFO| RI metric: OVERLAP RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.14 MiB MEMORY_INFO| Compression factor: 2.48 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.1279e+12, checksum GPU: 3.62613e+11 checksum_diff: -7.65287e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rpa-cubic-scaling-2/CH3_md_admm.inp.out Spin 2 Re-scaling the density matrix to get the right number of electrons for spin 2 # Electrons Trace(P) Scaling factor 3 3.500 0.857 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 1749 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 58365 HFX_MEM_INFO| Number of sph. ERI's calculated: 11728 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 11728 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 2.86 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 1865 1 P_Mix/Diag. 0.40E+00 3.3 0.23771215 -6.9337451996 -6.93E+00 2 P_Mix/Diag. 0.40E+00 0.4 0.18049858 -7.1047819450 -1.71E-01 3 P_Mix/Diag. 0.40E+00 0.6 0.11674246 -7.1975661007 -9.28E-02 4 P_Mix/Diag. 0.40E+00 0.4 0.07346705 -7.2533368092 -5.58E-02 5 DIIS/Diag. 0.79E-02 0.3 0.05007487 -7.2867312009 -3.34E-02 6 DIIS/Diag. 0.65E-02 0.3 0.00689712 -7.3376538481 -5.09E-02 7 DIIS/Diag. 0.64E-02 0.3 0.00605923 -7.3376860481 -3.22E-05 8 DIIS/Diag. 0.43E-02 0.3 0.00242470 -7.3377209120 -3.49E-05 9 DIIS/Diag. 0.26E-03 0.3 0.00011479 -7.3377552006 -3.43E-05 10 DIIS/Diag. 0.84E-04 0.3 0.00007288 -7.3377553178 -1.17E-07 11 DIIS/Diag. 0.30E-04 0.3 0.00003178 -7.3377553349 -1.71E-08 12 DIIS/Diag. 0.51E-05 0.3 0.00000355 -7.3377553370 -2.09E-09 13 DIIS/Diag. 0.17E-05 0.2 0.00000097 -7.3377553370 -3.32E-11 *** SCF run converged in 13 steps *** Electronic density on regular grids: -7.0000047731 -0.0000047731 Core density on regular grids: 7.0008947892 0.0008947892 Total charge density on r-space grids: 0.0008900161 Total charge density g-space grids: 0.0008900161 Overlap energy of the core charge distribution: 0.00000005822583 Self energy of the core charge distribution: -18.61251871142008 Core Hamiltonian energy: 5.54897576562836 Hartree energy: 8.45730868600625 Exchange-correlation energy: -2.10348395171700 Hartree-Fock Exchange energy: -0.62803718374586 Total energy: -7.33775533702251 Integrated absolute spin density : 1.0765101672 Ideal and single determinant S**2 : 0.750000 0.753579 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 C 1 2.795854 1.695833 -0.491687 1.100021 2 H 2 0.396913 0.433175 0.169911 -0.036262 3 H 2 0.403616 0.435496 0.160888 -0.031880 4 H 2 0.403616 0.435496 0.160888 -0.031879 # Total charge and spin 4.000000 3.000000 0.000000 1.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 C 1 4.000 3.185 2.172 1.013 -1.357 2 H 2 1.000 0.269 0.276 -0.007 0.456 3 H 2 1.000 0.271 0.275 -0.004 0.453 4 H 2 1.000 0.271 0.275 -0.004 0.453 Total Charge 0.005 !-----------------------------------------------------------------------------! RI-RPA section -------------- RI_INFO| RI metric: OVERLAP RI_INFO| Number of auxiliary basis functions: 97 GENERAL_INFO| Number of basis functions: 28 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 24 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.24 MiB MEMORY_INFO| Compression factor: 2.47 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.13199e+12, checksum GPU: 3.63951e+11 checksum_diff: -7.68038e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rpa-cubic-scaling-2/CH3_md_periodic.inp.out Spin 1 Re-scaling the density matrix to get the right number of electrons for spin 1 # Electrons Trace(P) Scaling factor 4 3.498 1.143 Spin 2 Re-scaling the density matrix to get the right number of electrons for spin 2 # Electrons Trace(P) Scaling factor 3 3.498 0.858 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 3.0 0.30906741 -7.0580574467 -7.06E+00 2 P_Mix/Diag. 0.40E+00 0.2 0.14348855 -7.1738307215 -1.16E-01 3 P_Mix/Diag. 0.40E+00 0.2 0.09021651 -7.2423337250 -6.85E-02 4 DIIS/Diag. 0.93E-02 0.2 0.05404437 -7.2838334776 -4.15E-02 5 DIIS/Diag. 0.55E-02 0.2 0.00470237 -7.3474792480 -6.36E-02 6 DIIS/Diag. 0.14E-01 0.2 0.00775328 -7.3472974382 1.82E-04 7 DIIS/Diag. 0.82E-03 0.2 0.00079247 -7.3475158820 -2.18E-04 8 DIIS/Diag. 0.40E-03 0.1 0.00018810 -7.3475172771 -1.40E-06 9 DIIS/Diag. 0.80E-04 0.2 0.00005985 -7.3475175006 -2.24E-07 10 DIIS/Diag. 0.36E-04 0.2 0.00003635 -7.3475175118 -1.12E-08 11 DIIS/Diag. 0.16E-04 0.2 0.00000846 -7.3475175137 -1.87E-09 12 DIIS/Diag. 0.78E-05 0.1 0.00000510 -7.3475175139 -2.26E-10 13 DIIS/Diag. 0.15E-06 0.1 0.00000015 -7.3475175140 -8.64E-11 *** SCF run converged in 13 steps *** Electronic density on regular grids: -7.0000038417 -0.0000038417 Core density on regular grids: 7.0005536797 0.0005536797 Total charge density on r-space grids: 0.0005498380 Total charge density g-space grids: 0.0005498380 Overlap energy of the core charge distribution: 0.00000005822583 Self energy of the core charge distribution: -18.61251871142008 Core Hamiltonian energy: 5.53231132632793 Hartree energy: 8.45767374757041 Exchange-correlation energy: -2.72498393471650 Total energy: -7.34751751401241 Integrated absolute spin density : 1.0672483201 Ideal and single determinant S**2 : 0.750000 0.753113 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 C 1 2.739248 1.653206 -0.392454 1.086042 2 H 2 0.421482 0.453329 0.125189 -0.031847 3 H 2 0.419635 0.446733 0.133632 -0.027098 4 H 2 0.419635 0.446733 0.133632 -0.027098 # Total charge and spin 4.000000 3.000000 0.000000 1.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 C 1 4.000 3.175 2.170 1.006 -1.345 2 H 2 1.000 0.271 0.276 -0.005 0.453 3 H 2 1.000 0.272 0.275 -0.002 0.453 4 H 2 1.000 0.272 0.275 -0.002 0.453 Total Charge 0.014 !-----------------------------------------------------------------------------! RI-RPA section -------------- ERI_MME| Potential: Coulomb ERI_MME| Cutoff for ERIs [a.u.]: 384.4 ERI_MME| Number of terms in minimax approximation: 20 ERI_MME| Estimated absolute error for normalized Hermite-Gaussian basis ERI_MME| Minimax error: 1.16E-07 ERI_MME| Cutoff error: 7.57E-08 ERI_MME| Total error (minimax + cutoff): 1.92E-07 RI_INFO| RI metric: OVERLAP RI_INFO| Number of auxiliary basis functions: 97 GENERAL_INFO| Number of basis functions: 28 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 24 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.23 MiB MEMORY_INFO| Compression factor: 2.67 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.12819e+12, checksum GPU: 3.62672e+11 checksum_diff: -7.65513e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rpa-cubic-scaling-2/H2O_added_mos.inp.out Iteration Convergence Energy [au] ******************************************************************************* 1 0.149078E-02 -0.421768119659 2 0.158985E-03 -0.421770410464 3 0.201232E-07 -0.421770436813 Energy components [Hartree] Total Energy :: -0.421770436813 Band Energy :: -0.187876005204 Kinetic Energy :: 0.476369521487 Potential Energy :: -0.898139958300 Virial (-V/T) :: 1.885385016858 Core Energy :: -0.480186100695 XC Energy :: -0.251990234358 Coulomb Energy :: 0.310405898241 Total Pseudopotential Energy :: -0.973216066998 Local Pseudopotential Energy :: -0.973216066998 Nonlocal Pseudopotential Energy :: 0.000000000000 Confinement :: 0.166604448159 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.187876 -5.112366 Total Electron Density at R=0: 0.222832 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 8 8.000 1.000 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 1.8 0.41628131 -17.0496653888 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.2 0.24623497 -17.1114891762 -6.18E-02 3 P_Mix/Diag. 0.40E+00 0.3 0.14678382 -17.1485817886 -3.71E-02 4 P_Mix/Diag. 0.40E+00 0.3 0.09022247 -17.1703531666 -2.18E-02 5 DIIS/Diag. 0.21E-02 0.3 0.05602531 -17.1832440656 -1.29E-02 6 DIIS/Diag. 0.11E-02 0.3 0.00155621 -17.2023575379 -1.91E-02 7 DIIS/Diag. 0.46E-02 0.2 0.00196470 -17.2023491107 8.43E-06 8 DIIS/Diag. 0.86E-04 0.2 0.00003915 -17.2023579978 -8.89E-06 9 DIIS/Diag. 0.17E-04 0.3 0.00000640 -17.2023580003 -2.54E-09 10 DIIS/Diag. 0.23E-05 0.2 0.00000086 -17.2023580004 -9.75E-11 11 DIIS/Diag. 0.58E-06 0.3 0.00000022 -17.2023580004 -1.52E-12 12 DIIS/Diag. 0.83E-07 0.2 0.00000001 -17.2023580004 -7.82E-14 *** SCF run converged in 12 steps *** Electronic density on regular grids: -7.9999998676 0.0000001324 Core density on regular grids: 8.0000000019 0.0000000019 Total charge density on r-space grids: 0.0000001344 Total charge density g-space grids: 0.0000001344 Overlap energy of the core charge distribution: 0.00000005897467 Self energy of the core charge distribution: -44.06755038100893 Core Hamiltonian energy: 12.95984118499951 Hartree energy: 18.15866428390329 Exchange-correlation energy: -4.25331314729450 Total energy: -17.20235800042596 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.380810 -0.380810 2 H 2 0.809595 0.190405 3 H 2 0.809595 0.190405 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.107 -1.107 2 H 2 1.000 0.445 0.555 3 H 2 1.000 0.445 0.555 Total Charge 0.002 !-----------------------------------------------------------------------------! RI-RPA section -------------- RI_INFO| RI metric: OVERLAP RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.14 MiB MEMORY_INFO| Compression factor: 2.48 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.14895e+12, checksum GPU: 3.69521e+11 checksum_diff: -7.79432e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard.inp.out *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 6 DIIS/Diag. 0.12E-02 0.1 0.00001961 -17.1690009628 -1.88E-02 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 7 DIIS/Diag. 0.12E-02 0.2 0.00224208 -17.1690009419 2.09E-08 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 8 DIIS/Diag. 0.13E-02 0.2 0.00061267 -17.1690010511 -1.09E-07 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 9 DIIS/Diag. 0.93E-04 0.2 0.00006361 -17.1690017843 -7.33E-07 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 10 DIIS/Diag. 0.28E-05 0.2 0.00000193 -17.1690017891 -4.76E-09 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 11 DIIS/Diag. 0.10E-05 0.1 0.00000038 -17.1690017891 -3.55E-12 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 12 DIIS/Diag. 0.14E-06 0.2 0.00000018 -17.1690017891 -2.34E-13 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 13 DIIS/Diag. 0.26E-06 0.2 0.00000011 -17.1690017891 3.55E-14 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 14 DIIS/Diag. 0.68E-07 0.1 0.00000001 -17.1690017891 -3.55E-14 *** SCF run converged in 14 steps *** Electronic density on regular grids: -7.9995760702 0.0004239298 Core density on regular grids: 8.0005078388 0.0005078388 Total charge density on r-space grids: 0.0009317686 Total charge density g-space grids: 0.0009317686 Overlap energy of the core charge distribution: 0.00000006273741 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.94802073286483 Hartree energy: 18.48292281353535 Exchange-correlation energy: -4.25279040146249 Total energy: -17.16900178906254 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.373557 -0.373557 2 H 2 0.813222 0.186778 3 H 2 0.813221 0.186779 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.106 -1.106 2 H 2 1.000 0.446 0.554 3 H 2 1.000 0.446 0.554 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- RI_INFO| RI metric: TRUNCATED COULOMB RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.09 MiB MEMORY_INFO| Compression factor: 4.06 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.14895e+12, checksum GPU: 3.69521e+11 checksum_diff: -7.79432e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_check_filtering.inp.out *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 6 DIIS/Diag. 0.12E-02 0.2 0.00001961 -17.1690009628 -1.88E-02 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 7 DIIS/Diag. 0.12E-02 0.2 0.00224208 -17.1690009419 2.09E-08 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 8 DIIS/Diag. 0.13E-02 0.2 0.00061267 -17.1690010511 -1.09E-07 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 9 DIIS/Diag. 0.93E-04 0.2 0.00006361 -17.1690017843 -7.33E-07 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 10 DIIS/Diag. 0.28E-05 0.2 0.00000193 -17.1690017891 -4.76E-09 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 11 DIIS/Diag. 0.10E-05 0.2 0.00000038 -17.1690017891 -3.55E-12 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 12 DIIS/Diag. 0.14E-06 0.2 0.00000018 -17.1690017891 -2.34E-13 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 13 DIIS/Diag. 0.26E-06 0.2 0.00000011 -17.1690017891 2.49E-14 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 14 DIIS/Diag. 0.68E-07 0.2 0.00000001 -17.1690017891 -2.13E-14 *** SCF run converged in 14 steps *** Electronic density on regular grids: -7.9995760702 0.0004239298 Core density on regular grids: 8.0005078388 0.0005078388 Total charge density on r-space grids: 0.0009317686 Total charge density g-space grids: 0.0009317686 Overlap energy of the core charge distribution: 0.00000006273741 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.94802073286532 Hartree energy: 18.48292281353496 Exchange-correlation energy: -4.25279040146259 Total energy: -17.16900178906253 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.373557 -0.373557 2 H 2 0.813222 0.186778 3 H 2 0.813221 0.186779 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.106 -1.106 2 H 2 1.000 0.446 0.554 3 H 2 1.000 0.446 0.554 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- RI_INFO| RI metric: TRUNCATED COULOMB RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.06 MiB MEMORY_INFO| Compression factor: 5.59 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.14895e+12, checksum GPU: 3.69521e+11 checksum_diff: -7.79432e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rpa-cubic-scaling/Cubic_RPA_CH3.inp.out Local Pseudopotential Energy :: -0.973405372468 Nonlocal Pseudopotential Energy :: 0.000000000000 Confinement :: 0.166544540437 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.187784 -5.109862 Total Electron Density at R=0: 0.222991 Spin 1 Re-scaling the density matrix to get the right number of electrons for spin 1 # Electrons Trace(P) Scaling factor 4 3.500 1.143 Spin 2 Re-scaling the density matrix to get the right number of electrons for spin 2 # Electrons Trace(P) Scaling factor 3 3.500 0.857 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 2.9 0.31362146 -7.0759197535 -7.08E+00 2 P_Mix/Diag. 0.40E+00 0.3 0.14274562 -7.1931487799 -1.17E-01 3 P_Mix/Diag. 0.40E+00 0.3 0.08924018 -7.2627264758 -6.96E-02 4 DIIS/Diag. 0.93E-02 0.4 0.05320568 -7.3049161558 -4.22E-02 5 DIIS/Diag. 0.56E-02 0.3 0.00500363 -7.3696533291 -6.47E-02 6 DIIS/Diag. 0.14E-01 0.4 0.00814911 -7.3694597136 1.94E-04 7 DIIS/Diag. 0.91E-03 0.3 0.00082314 -7.3696922203 -2.33E-04 8 DIIS/Diag. 0.37E-03 0.3 0.00017316 -7.3696939347 -1.71E-06 9 DIIS/Diag. 0.90E-04 0.4 0.00006867 -7.3696941232 -1.88E-07 10 DIIS/Diag. 0.44E-04 0.6 0.00004066 -7.3696941361 -1.29E-08 11 DIIS/Diag. 0.20E-04 0.3 0.00001001 -7.3696941384 -2.27E-09 12 DIIS/Diag. 0.79E-05 0.3 0.00000591 -7.3696941388 -3.90E-10 13 DIIS/Diag. 0.19E-06 0.4 0.00000020 -7.3696941389 -9.34E-11 14 DIIS/Diag. 0.69E-07 0.2 0.00000005 -7.3696941389 -9.86E-14 *** SCF run converged in 14 steps *** Electronic density on regular grids: -7.0000037662 -0.0000037662 Core density on regular grids: 7.0004006549 0.0004006549 Total charge density on r-space grids: 0.0003968888 Total charge density g-space grids: 0.0003968888 Overlap energy of the core charge distribution: 0.00000033871289 Self energy of the core charge distribution: -17.56642980337338 Core Hamiltonian energy: 5.44572634899448 Hartree energy: 7.47692021457807 Exchange-correlation energy: -2.72591123777252 Total energy: -7.36969413886046 Integrated absolute spin density : 1.0704660453 Ideal and single determinant S**2 : 0.750000 0.753185 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 C 1 2.765544 1.675045 -0.440589 1.090498 2 H 2 0.414813 0.448243 0.136945 -0.033430 3 H 2 0.409822 0.438356 0.151822 -0.028534 4 H 2 0.409822 0.438356 0.151822 -0.028534 # Total charge and spin 4.000000 3.000000 -0.000000 1.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 C 1 4.000 3.186 2.176 1.010 -1.362 2 H 2 1.000 0.269 0.275 -0.006 0.456 3 H 2 1.000 0.271 0.273 -0.003 0.456 4 H 2 1.000 0.271 0.273 -0.003 0.456 Total Charge 0.005 !-----------------------------------------------------------------------------! RI-RPA section -------------- RI_INFO| RI metric: TRUNCATED COULOMB RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 97 GENERAL_INFO| Number of basis functions: 28 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 24 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.27 MiB MEMORY_INFO| Compression factor: 2.25 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.12911e+12, checksum GPU: 3.6298e+11 checksum_diff: -7.66129e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard_svd.inp.out *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 6 DIIS/Diag. 0.12E-02 0.2 0.00001961 -17.1690009628 -1.88E-02 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 7 DIIS/Diag. 0.12E-02 0.2 0.00224208 -17.1690009419 2.09E-08 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 8 DIIS/Diag. 0.13E-02 0.2 0.00061267 -17.1690010511 -1.09E-07 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 9 DIIS/Diag. 0.93E-04 0.1 0.00006361 -17.1690017843 -7.33E-07 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 10 DIIS/Diag. 0.28E-05 0.2 0.00000193 -17.1690017891 -4.76E-09 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 11 DIIS/Diag. 0.10E-05 0.2 0.00000038 -17.1690017891 -3.55E-12 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 12 DIIS/Diag. 0.14E-06 0.2 0.00000018 -17.1690017891 -2.31E-13 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 13 DIIS/Diag. 0.26E-06 0.2 0.00000011 -17.1690017891 3.20E-14 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 14 DIIS/Diag. 0.68E-07 0.2 0.00000001 -17.1690017891 -2.84E-14 *** SCF run converged in 14 steps *** Electronic density on regular grids: -7.9995760702 0.0004239298 Core density on regular grids: 8.0005078388 0.0005078388 Total charge density on r-space grids: 0.0009317686 Total charge density g-space grids: 0.0009317686 Overlap energy of the core charge distribution: 0.00000006273741 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.94802073286524 Hartree energy: 18.48292281353503 Exchange-correlation energy: -4.25279040146257 Total energy: -17.16900178906253 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.373557 -0.373557 2 H 2 0.813222 0.186778 3 H 2 0.813221 0.186779 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.106 -1.106 2 H 2 1.000 0.446 0.554 3 H 2 1.000 0.446 0.554 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- RI_INFO| RI metric: TRUNCATED COULOMB RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Reduced auxiliary basis set size: 83 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.14 MiB MEMORY_INFO| Compression factor: 2.48 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.14895e+12, checksum GPU: 3.69521e+11 checksum_diff: -7.79432e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_admm.inp.out *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 12 DIIS/Diag. 0.12E-04 0.2 0.00000380 -17.1690017890 -1.50E-10 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 13 DIIS/Diag. 0.17E-05 0.2 0.00000161 -17.1690017891 -3.70E-11 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 14 DIIS/Diag. 0.14E-05 0.2 0.00000075 -17.1690017891 1.97E-12 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 15 DIIS/Diag. 0.61E-06 0.2 0.00000024 -17.1690017891 -1.57E-12 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 16 DIIS/Diag. 0.46E-06 0.2 0.00000019 -17.1690017891 -2.66E-13 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 17 DIIS/Diag. 0.43E-06 0.2 0.00000043 -17.1690017891 -1.31E-13 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 18 DIIS/Diag. 0.55E-06 0.2 0.00000027 -17.1690017891 -1.10E-13 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 19 DIIS/Diag. 0.19E-06 0.2 0.00000019 -17.1690017891 2.13E-14 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 20 DIIS/Diag. 0.36E-06 0.2 0.00000004 -17.1690017891 0.00E+00 *** SCF run converged in 20 steps *** Electronic density on regular grids: -7.9995760702 0.0004239298 Core density on regular grids: 8.0005078388 0.0005078388 Total charge density on r-space grids: 0.0009317686 Total charge density g-space grids: 0.0009317686 Overlap energy of the core charge distribution: 0.00000006273741 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.94802075101074 Hartree energy: 18.48292279868927 Exchange-correlation energy: -4.25279040476230 Total energy: -17.16900178906252 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.373557 -0.373557 2 H 2 0.813221 0.186779 3 H 2 0.813221 0.186779 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.106 -1.106 2 H 2 1.000 0.446 0.554 3 H 2 1.000 0.446 0.554 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- RI_INFO| RI metric: TRUNCATED COULOMB RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.09 MiB MEMORY_INFO| Compression factor: 4.06 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.12819e+12, checksum GPU: 3.62672e+11 checksum_diff: -7.65513e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rpa-cubic-scaling/Cubic_RPA_CH3_ri-hfx.inp.out Local Pseudopotential Energy :: -0.973405372468 Nonlocal Pseudopotential Energy :: 0.000000000000 Confinement :: 0.166544540437 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.187784 -5.109862 Total Electron Density at R=0: 0.222991 Spin 1 Re-scaling the density matrix to get the right number of electrons for spin 1 # Electrons Trace(P) Scaling factor 4 3.500 1.143 Spin 2 Re-scaling the density matrix to get the right number of electrons for spin 2 # Electrons Trace(P) Scaling factor 3 3.500 0.857 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 3.1 0.31362146 -7.0759197535 -7.08E+00 2 P_Mix/Diag. 0.40E+00 0.3 0.14274562 -7.1931487799 -1.17E-01 3 P_Mix/Diag. 0.40E+00 0.3 0.08924018 -7.2627264758 -6.96E-02 4 DIIS/Diag. 0.93E-02 0.3 0.05320568 -7.3049161558 -4.22E-02 5 DIIS/Diag. 0.56E-02 0.3 0.00500363 -7.3696533291 -6.47E-02 6 DIIS/Diag. 0.14E-01 0.3 0.00814911 -7.3694597136 1.94E-04 7 DIIS/Diag. 0.91E-03 0.3 0.00082314 -7.3696922203 -2.33E-04 8 DIIS/Diag. 0.37E-03 0.3 0.00017316 -7.3696939347 -1.71E-06 9 DIIS/Diag. 0.90E-04 0.3 0.00006867 -7.3696941232 -1.88E-07 10 DIIS/Diag. 0.44E-04 0.2 0.00004066 -7.3696941361 -1.29E-08 11 DIIS/Diag. 0.20E-04 0.2 0.00001001 -7.3696941384 -2.27E-09 12 DIIS/Diag. 0.79E-05 0.3 0.00000591 -7.3696941388 -3.90E-10 13 DIIS/Diag. 0.19E-06 0.3 0.00000020 -7.3696941389 -9.34E-11 14 DIIS/Diag. 0.69E-07 0.3 0.00000005 -7.3696941389 -9.95E-14 *** SCF run converged in 14 steps *** Electronic density on regular grids: -7.0000037662 -0.0000037662 Core density on regular grids: 7.0004006549 0.0004006549 Total charge density on r-space grids: 0.0003968888 Total charge density g-space grids: 0.0003968888 Overlap energy of the core charge distribution: 0.00000033871289 Self energy of the core charge distribution: -17.56642980337338 Core Hamiltonian energy: 5.44572634899448 Hartree energy: 7.47692021457807 Exchange-correlation energy: -2.72591123777252 Total energy: -7.36969413886046 Integrated absolute spin density : 1.0704660453 Ideal and single determinant S**2 : 0.750000 0.753185 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 C 1 2.765544 1.675045 -0.440589 1.090498 2 H 2 0.414813 0.448243 0.136945 -0.033430 3 H 2 0.409822 0.438356 0.151822 -0.028534 4 H 2 0.409822 0.438356 0.151822 -0.028534 # Total charge and spin 4.000000 3.000000 -0.000000 1.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 C 1 4.000 3.186 2.176 1.010 -1.362 2 H 2 1.000 0.269 0.275 -0.006 0.456 3 H 2 1.000 0.271 0.273 -0.003 0.456 4 H 2 1.000 0.271 0.273 -0.003 0.456 Total Charge 0.005 !-----------------------------------------------------------------------------! RI-RPA section -------------- RI_INFO| RI metric: TRUNCATED COULOMB RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 97 GENERAL_INFO| Number of basis functions: 28 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 24 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.27 MiB MEMORY_INFO| Compression factor: 2.25 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.12819e+12, checksum GPU: 3.62672e+11 checksum_diff: -7.65513e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_ri-hfx.inp.out *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 6 DIIS/Diag. 0.12E-02 0.2 0.00001961 -17.1690009628 -1.88E-02 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 7 DIIS/Diag. 0.12E-02 0.2 0.00224208 -17.1690009419 2.09E-08 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 8 DIIS/Diag. 0.13E-02 0.2 0.00061267 -17.1690010511 -1.09E-07 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 9 DIIS/Diag. 0.93E-04 0.2 0.00006361 -17.1690017843 -7.33E-07 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 10 DIIS/Diag. 0.28E-05 0.2 0.00000193 -17.1690017891 -4.76E-09 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 11 DIIS/Diag. 0.10E-05 0.2 0.00000038 -17.1690017891 -3.56E-12 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 12 DIIS/Diag. 0.14E-06 0.2 0.00000018 -17.1690017891 -2.24E-13 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 13 DIIS/Diag. 0.26E-06 0.1 0.00000011 -17.1690017891 2.13E-14 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 14 DIIS/Diag. 0.68E-07 0.2 0.00000001 -17.1690017891 -2.13E-14 *** SCF run converged in 14 steps *** Electronic density on regular grids: -7.9995760702 0.0004239298 Core density on regular grids: 8.0005078388 0.0005078388 Total charge density on r-space grids: 0.0009317686 Total charge density g-space grids: 0.0009317686 Overlap energy of the core charge distribution: 0.00000006273741 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.94802073286588 Hartree energy: 18.48292281353451 Exchange-correlation energy: -4.25279040146270 Total energy: -17.16900178906253 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.373557 -0.373557 2 H 2 0.813222 0.186778 3 H 2 0.813221 0.186779 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.106 -1.106 2 H 2 1.000 0.446 0.554 3 H 2 1.000 0.446 0.554 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- RI_INFO| RI metric: TRUNCATED COULOMB RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.09 MiB MEMORY_INFO| Compression factor: 4.06 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.14895e+12, checksum GPU: 3.69521e+11 checksum_diff: -7.79432e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hfx-ri-2/Ne-hfx-pbc-metric-rho.inp.out MD_PAR| Dump 20 Ne-hfx-pbc-metric-rho-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 0.00000000000E+00 5.93917693657E+06 5.93917693657E+06 ROT| x 0.000000000000 0.000000000000 1.000000000000 ROT| y 0.000000000000 1.000000000000 0.000000000000 ROT| z 1.000000000000 0.000000000000 0.000000000000 ROT| Number of rotovibrational vectors 5 ROT| Linear molecule detected DOF| Calculation of degrees of freedom DOF| Number of atoms 5 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 12 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 300.000000 MD_VEL| COM velocity 0.0000000000 -0.0000000000 -0.0000000000 Number of electrons: 50 Number of occupied orbitals: 25 Number of molecular orbitals: 25 Number of orbital functions: 45 Number of independent orbital functions: 45 Extrapolation method: initial_guess Atomic guess: The first density matrix is obtained in terms of atomic orbitals and electronic configurations assigned to each atomic kind Guess for atomic kind: Ne Electronic structure Total number of core electrons 0.00 Total number of valence electrons 10.00 Total number of electrons 10.00 Multiplicity not specified S 2.00 2.00 P 6.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 1.49211 -127.365524240959 2 1.33610 -127.382679761015 3 0.688348E-03 -127.453695475959 4 0.141755E-04 -127.453695486242 5 0.956698E-07 -127.453695486251 Energy components [Hartree] Total Energy :: -127.453695486251 Band Energy :: -64.846221645820 Kinetic Energy :: 127.148318909032 Potential Energy :: -254.602014395283 Virial (-V/T) :: 2.002401735075 Core Energy :: -182.043840283231 XC Energy :: -11.778415601824 Coulomb Energy :: 66.368560398803 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 2.000 -30.051181 -817.734224 2 0 2.000 -1.218287 -33.151266 1 1 6.000 -0.384548 -10.464075 Total Electron Density at R=0: 466.230118 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 50 50.000 1.000 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ CUDA DRIVER API ERROR: ModuleLoadDataEx failed with error CUDA_ERROR_INVALID_PTX (/opt/cp2k/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp::181) CUDA DRIVER API ERROR: ModuleLoadDataEx failed with error CUDA_ERROR_INVALID_PTX (/opt/cp2k/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp::181) Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hfx-ri-2/Ne-hfx-pbc-metric-mo.inp.out MD_PAR| Velocities 1 Ne-hfx-pbc-metric-mo-vel-1.xyz MD_PAR| Energies 1 Ne-hfx-pbc-metric-mo-1.ener MD_PAR| Dump 20 Ne-hfx-pbc-metric-mo-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 0.00000000000E+00 5.93917693657E+06 5.93917693657E+06 ROT| x 0.000000000000 0.000000000000 1.000000000000 ROT| y 0.000000000000 1.000000000000 0.000000000000 ROT| z 1.000000000000 0.000000000000 0.000000000000 ROT| Number of rotovibrational vectors 5 ROT| Linear molecule detected DOF| Calculation of degrees of freedom DOF| Number of atoms 5 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 12 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 300.000000 MD_VEL| COM velocity 0.0000000000 -0.0000000000 -0.0000000000 Number of electrons: 50 Number of occupied orbitals: 25 Number of molecular orbitals: 25 Number of orbital functions: 45 Number of independent orbital functions: 45 Extrapolation method: initial_guess Atomic guess: The first density matrix is obtained in terms of atomic orbitals and electronic configurations assigned to each atomic kind Guess for atomic kind: Ne Electronic structure Total number of core electrons 0.00 Total number of valence electrons 10.00 Total number of electrons 10.00 Multiplicity not specified S 2.00 2.00 P 6.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 1.49211 -127.365524240959 2 1.33610 -127.382679761015 3 0.688348E-03 -127.453695475959 4 0.141755E-04 -127.453695486242 5 0.956698E-07 -127.453695486251 Energy components [Hartree] Total Energy :: -127.453695486251 Band Energy :: -64.846221645820 Kinetic Energy :: 127.148318909032 Potential Energy :: -254.602014395283 Virial (-V/T) :: 2.002401735075 Core Energy :: -182.043840283231 XC Energy :: -11.778415601824 Coulomb Energy :: 66.368560398803 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 2.000 -30.051181 -817.734224 2 0 2.000 -1.218287 -33.151266 1 1 6.000 -0.384548 -10.464075 Total Electron Density at R=0: 466.230118 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 50 50.000 1.000 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ CUDA DRIVER API ERROR: ModuleLoadDataEx failed with error CUDA_ERROR_INVALID_PTX (/opt/cp2k/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp::181) Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-sos-mp2-lr/H2O-sos-mp2-cubic-lr.inp.out #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.117 -1.117 2 H 2 1.000 0.441 0.559 3 H 2 1.000 0.441 0.559 Total Charge 0.001 !-----------------------------------------------------------------------------! MP2 section ----------- *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** RI_INFO| RI metric: OVERLAP RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Reduced auxiliary basis set size: 77 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.16 MiB MEMORY_INFO| Compression factor: 2.24 Kernel validation failed for multiplication kernel 55x55x26 checksum CPU: 6.36455e+12, checksum GPU: 2.07717e+12 checksum_diff: -4.28738e+12 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rpa-lr/H2O-rpa-cubic-lr.inp.out 2 0.157098E-03 -0.421729551161 3 0.196245E-07 -0.421729576905 Energy components [Hartree] Total Energy :: -0.421729576905 Band Energy :: -0.187783985745 Kinetic Energy :: 0.476588596328 Potential Energy :: -0.898318173233 Virial (-V/T) :: 1.884892295272 Core Energy :: -0.480162322097 XC Energy :: -0.252039893580 Coulomb Energy :: 0.310472638772 Total Pseudopotential Energy :: -0.973405372468 Local Pseudopotential Energy :: -0.973405372468 Nonlocal Pseudopotential Energy :: 0.000000000000 Confinement :: 0.166544540437 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.187784 -5.109862 Total Electron Density at R=0: 0.222991 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 8 8.000 1.000 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.1 0.40589738 -17.0171346466 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.2 0.24536686 -17.0780074466 -6.09E-02 3 P_Mix/Diag. 0.40E+00 0.1 0.14596893 -17.1145538061 -3.65E-02 4 P_Mix/Diag. 0.40E+00 0.2 0.08918890 -17.1360237482 -2.15E-02 5 DIIS/Diag. 0.22E-02 0.1 0.05435839 -17.1487423093 -1.27E-02 6 DIIS/Diag. 0.11E-02 0.2 0.00001848 -17.1676100989 -1.89E-02 7 DIIS/Diag. 0.11E-02 0.1 0.00205002 -17.1676100795 1.94E-08 8 DIIS/Diag. 0.12E-02 0.1 0.00053792 -17.1676101999 -1.20E-07 9 DIIS/Diag. 0.87E-04 0.1 0.00005264 -17.1676108474 -6.47E-07 10 DIIS/Diag. 0.32E-05 0.1 0.00000118 -17.1676108513 -3.95E-09 11 DIIS/Diag. 0.62E-06 0.1 0.00000025 -17.1676108513 -3.76E-12 12 DIIS/Diag. 0.25E-06 0.1 0.00000021 -17.1676108513 -7.46E-14 13 DIIS/Diag. 0.31E-06 0.1 0.00000010 -17.1676108513 2.49E-14 14 DIIS/Diag. 0.95E-07 0.5 0.00000001 -17.1676108513 -3.55E-14 *** SCF run converged in 14 steps *** Electronic density on regular grids: -7.9995759013 0.0004240987 Core density on regular grids: 8.0005078388 0.0005078388 Total charge density on r-space grids: 0.0009319375 Total charge density g-space grids: 0.0009319375 Overlap energy of the core charge distribution: 0.00000006273741 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.94797343202171 Hartree energy: 18.48444819839322 Exchange-correlation energy: -4.25287754775452 Total energy: -17.16761085133982 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.376660 -0.376660 2 H 2 0.811670 0.188330 3 H 2 0.811670 0.188330 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.107 -1.107 2 H 2 1.000 0.446 0.554 3 H 2 1.000 0.446 0.554 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- RI_INFO| RI metric: OVERLAP RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Reduced auxiliary basis set size: 83 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.16 MiB MEMORY_INFO| Compression factor: 2.24 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.12911e+12, checksum GPU: 3.6298e+11 checksum_diff: -7.66129e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-rpa-lr/H2O-rpa-cubic-lr-mme.inp.out Local Pseudopotential Energy :: -0.973405372468 Nonlocal Pseudopotential Energy :: 0.000000000000 Confinement :: 0.166544540437 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.187784 -5.109862 Total Electron Density at R=0: 0.222991 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 8 8.000 1.000 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 1.7 0.40589738 -17.0171346466 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.1 0.24536686 -17.0780074466 -6.09E-02 3 P_Mix/Diag. 0.40E+00 0.1 0.14596893 -17.1145538061 -3.65E-02 4 P_Mix/Diag. 0.40E+00 0.2 0.08918890 -17.1360237482 -2.15E-02 5 DIIS/Diag. 0.22E-02 0.1 0.05435839 -17.1487423093 -1.27E-02 6 DIIS/Diag. 0.11E-02 0.1 0.00001848 -17.1676100989 -1.89E-02 7 DIIS/Diag. 0.11E-02 0.1 0.00205002 -17.1676100795 1.94E-08 8 DIIS/Diag. 0.12E-02 0.1 0.00053792 -17.1676101999 -1.20E-07 9 DIIS/Diag. 0.87E-04 0.1 0.00005264 -17.1676108474 -6.47E-07 10 DIIS/Diag. 0.32E-05 0.1 0.00000118 -17.1676108513 -3.95E-09 11 DIIS/Diag. 0.62E-06 0.1 0.00000025 -17.1676108513 -3.76E-12 12 DIIS/Diag. 0.25E-06 0.1 0.00000021 -17.1676108513 -7.82E-14 13 DIIS/Diag. 0.31E-06 0.1 0.00000010 -17.1676108513 2.84E-14 14 DIIS/Diag. 0.95E-07 0.1 0.00000001 -17.1676108513 -3.91E-14 *** SCF run converged in 14 steps *** Electronic density on regular grids: -7.9995759013 0.0004240987 Core density on regular grids: 8.0005078388 0.0005078388 Total charge density on r-space grids: 0.0009319375 Total charge density g-space grids: 0.0009319375 Overlap energy of the core charge distribution: 0.00000006273741 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.94797343201986 Hartree energy: 18.48444819839474 Exchange-correlation energy: -4.25287754775418 Total energy: -17.16761085133982 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.376660 -0.376660 2 H 2 0.811670 0.188330 3 H 2 0.811670 0.188330 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.107 -1.107 2 H 2 1.000 0.446 0.554 3 H 2 1.000 0.446 0.554 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- ERI_MME| Potential: Coulomb ERI_MME| Cutoff for ERIs [a.u.]: 583.2 ERI_MME| Number of terms in minimax approximation: 20 ERI_MME| Estimated absolute error for normalized Hermite-Gaussian basis ERI_MME| Minimax error: 6.06E-07 ERI_MME| Cutoff error: 5.23E-07 ERI_MME| Total error (minimax + cutoff): 1.13E-06 RI_INFO| RI metric: OVERLAP RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Reduced auxiliary basis set size: 82 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.16 MiB MEMORY_INFO| Compression factor: 2.24 Kernel validation failed for multiplication kernel 55x55x28 checksum CPU: 7.85517e+12, checksum GPU: 2.56696e+12 checksum_diff: -5.28821e+12 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-force-3/h2o_f34.inp.out GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2024) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 4 - Shells: 9 - Primitive Cartesian functions: 13 - Cartesian basis functions: 18 - Spherical basis functions: 17 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-07 max_scf 10 No outer loop optimization step_size 5.00E-01 BFGS| Use rational function optimization for step estimation: NO BFGS| Use model Hessian for initial guess: YES BFGS| Restart Hessian: NO BFGS| Trust radius: 0.472 ******************************************************************************* *** STARTING GEOMETRY OPTIMIZATION *** *** BFGS *** ******************************************************************************* Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 17 Number of independent orbital functions: 17 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Precond_solver : DEFAULT stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Kernel validation failed for multiplication kernel 54x54x54 checksum CPU: 4.85018e+13, checksum GPU: 1.68764e+13 checksum_diff: -3.16254e+13 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-tddfpt-force-3/h2o_f35.inp.out GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2024) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 4 - Shells: 9 - Primitive Cartesian functions: 13 - Cartesian basis functions: 18 - Spherical basis functions: 17 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-07 max_scf 10 No outer loop optimization step_size 5.00E-01 BFGS| Use rational function optimization for step estimation: NO BFGS| Use model Hessian for initial guess: YES BFGS| Restart Hessian: NO BFGS| Trust radius: 0.472 ******************************************************************************* *** STARTING GEOMETRY OPTIMIZATION *** *** BFGS *** ******************************************************************************* Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 17 Number of independent orbital functions: 17 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Precond_solver : DEFAULT stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Kernel validation failed for multiplication kernel 54x54x54 checksum CPU: 4.87099e+13, checksum GPU: 1.69493e+13 checksum_diff: -3.17606e+13 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-8/mao_3.inp.out SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- No outer SCF Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 8 Number of orbital functions: 34 Number of independent orbital functions: 34 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.2 0.45785936 -31.8526696713 -3.19E+01 2 OT DIIS 0.15E+00 0.2 0.30350202 -31.9943009685 -1.42E-01 3 OT DIIS 0.15E+00 0.2 0.27154616 -32.9240082000 -9.30E-01 4 OT DIIS 0.15E+00 0.2 0.19487705 -33.6344745235 -7.10E-01 5 OT DIIS 0.15E+00 0.2 0.13147157 -33.8825872820 -2.48E-01 6 OT DIIS 0.15E+00 0.2 0.10991134 -34.1004259929 -2.18E-01 7 OT DIIS 0.15E+00 0.2 0.06332702 -34.2257711360 -1.25E-01 8 OT DIIS 0.15E+00 0.2 0.03345545 -34.2778035107 -5.20E-02 9 OT DIIS 0.15E+00 0.2 0.03237992 -34.2885842845 -1.08E-02 10 OT DIIS 0.15E+00 0.2 0.02357601 -34.2931085905 -4.52E-03 11 OT DIIS 0.15E+00 0.2 0.01157910 -34.2982688654 -5.16E-03 12 OT DIIS 0.15E+00 0.2 0.00535245 -34.3003962301 -2.13E-03 13 OT DIIS 0.15E+00 0.2 0.00371743 -34.3011592568 -7.63E-04 14 OT DIIS 0.15E+00 0.2 0.00271944 -34.3014865763 -3.27E-04 15 OT DIIS 0.15E+00 0.2 0.00192286 -34.3015593535 -7.28E-05 16 OT DIIS 0.15E+00 0.2 0.00130485 -34.3016404505 -8.11E-05 17 OT DIIS 0.15E+00 0.2 0.00108100 -34.3016593339 -1.89E-05 18 OT DIIS 0.15E+00 0.2 0.00060728 -34.3016789738 -1.96E-05 19 OT DIIS 0.15E+00 0.2 0.00057535 -34.3016811656 -2.19E-06 20 OT DIIS 0.15E+00 0.2 0.00027295 -34.3016840751 -2.91E-06 21 OT DIIS 0.15E+00 0.2 0.00016964 -34.3016851871 -1.11E-06 22 OT DIIS 0.15E+00 0.2 0.00012737 -34.3016856151 -4.28E-07 23 OT DIIS 0.15E+00 0.2 0.00010285 -34.3016857807 -1.66E-07 24 OT DIIS 0.15E+00 0.2 0.00006017 -34.3016858948 -1.14E-07 25 OT DIIS 0.15E+00 0.2 0.00005625 -34.3016859317 -3.68E-08 26 OT DIIS 0.15E+00 0.2 0.00003442 -34.3016859740 -4.23E-08 27 OT DIIS 0.15E+00 0.2 0.00004527 -34.3016859837 -9.73E-09 28 OT DIIS 0.15E+00 0.2 0.00002351 -34.3016859998 -1.61E-08 29 OT DIIS 0.15E+00 0.2 0.00001660 -34.3016860082 -8.34E-09 30 OT DIIS 0.15E+00 0.3 0.00001157 -34.3016860134 -5.28E-09 31 OT DIIS 0.15E+00 0.2 0.00001112 -34.3016860158 -2.38E-09 32 OT DIIS 0.15E+00 0.2 0.00000653 -34.3016860176 -1.76E-09 *** SCF run converged in 32 steps *** Electronic density on regular grids: -15.9999985387 0.0000014613 Core density on regular grids: 16.0000001081 0.0000001081 Total charge density on r-space grids: 0.0000015694 Total charge density g-space grids: 0.0000015694 Overlap energy of the core charge distribution: 0.00000003688949 Self energy of the core charge distribution: -87.66578109182967 Core Hamiltonian energy: 25.54596719640974 Hartree energy: 36.02311872979821 Exchange-correlation energy: -8.20499088885416 Total energy: -34.30168601758638 !-----------------------------------------------------------------------------! MAO ANALYSIS Claus Ehrhardt and Reinhart Ahlrichs, TCA 68:231-245 (1985) !-----------------------------------------------------------------------------! MAO basis set Kind 1 Number of BSF: 38 MAO basis set Kind 2 Number of BSF: 18 Kernel validation failed for multiplication kernel 38x38x2 checksum CPU: 4.27371e+09, checksum GPU: 2.87756e+09 checksum_diff: -1.39614e+09 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-8/mao_4.inp.out Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- No outer SCF Spin 1 Number of electrons: 4 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Spin 2 Number of electrons: 3 Number of occupied orbitals: 3 Number of molecular orbitals: 3 Number of orbital functions: 17 Number of independent orbital functions: 17 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 4.1 0.28379808 -15.7942047217 -1.58E+01 2 OT DIIS 0.15E+00 0.4 0.09968995 -16.5998290501 -8.06E-01 3 OT DIIS 0.15E+00 0.4 0.05271074 -16.7017396320 -1.02E-01 4 OT DIIS 0.15E+00 0.5 0.03178488 -16.7513456645 -4.96E-02 5 OT DIIS 0.15E+00 0.5 0.01436222 -16.7591729695 -7.83E-03 6 OT DIIS 0.15E+00 0.5 0.00968176 -16.7634698089 -4.30E-03 7 OT DIIS 0.15E+00 0.4 0.00358543 -16.7644394570 -9.70E-04 8 OT DIIS 0.15E+00 0.4 0.00172938 -16.7647058424 -2.66E-04 9 OT DIIS 0.15E+00 0.4 0.00080574 -16.7647952122 -8.94E-05 10 OT DIIS 0.15E+00 0.5 0.00056789 -16.7648116186 -1.64E-05 11 OT DIIS 0.15E+00 0.5 0.00040548 -16.7648216343 -1.00E-05 12 OT DIIS 0.15E+00 0.4 0.00016520 -16.7648304515 -8.82E-06 13 OT DIIS 0.15E+00 0.4 0.00011140 -16.7648313218 -8.70E-07 14 OT DIIS 0.15E+00 0.5 0.00007154 -16.7648316714 -3.50E-07 15 OT DIIS 0.15E+00 0.4 0.00002688 -16.7648318551 -1.84E-07 16 OT DIIS 0.15E+00 0.4 0.00001572 -16.7648318673 -1.23E-08 17 OT DIIS 0.15E+00 0.4 0.00000894 -16.7648318720 -4.67E-09 *** SCF run converged in 17 steps *** Electronic density on regular grids: -6.9999975403 0.0000024597 Core density on regular grids: 8.0000001333 0.0000001333 Total charge density on r-space grids: 1.0000025930 Total charge density g-space grids: 1.0000025930 Overlap energy of the core charge distribution: 0.00000001844485 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.37014908992813 Hartree energy: 18.43194543870018 Exchange-correlation energy: -3.73403587315563 Total energy: -16.76483187199732 Integrated absolute spin density : 1.0803016911 Ideal and single determinant S**2 : 0.750000 0.752727 !-----------------------------------------------------------------------------! MAO ANALYSIS Claus Ehrhardt and Reinhart Ahlrichs, TCA 68:231-245 (1985) !-----------------------------------------------------------------------------! MAO basis set Kind 1 Number of BSF: 38 MAO basis set Kind 2 Number of BSF: 18 Kernel validation failed for multiplication kernel 38x38x2 checksum CPU: 4.24464e+09, checksum GPU: 2.85331e+09 checksum_diff: -1.39133e+09 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-8/mao_5.inp.out ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2024) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 4 - Shells: 9 - Primitive Cartesian functions: 13 - Cartesian basis functions: 18 - Spherical basis functions: 17 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- No outer SCF Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 17 Number of independent orbital functions: 17 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 2.1 0.22659926 -16.8276060511 -1.68E+01 2 OT DIIS 0.15E+00 0.2 0.06189547 -17.1310823911 -3.03E-01 3 OT DIIS 0.15E+00 0.2 0.03704457 -17.1493461270 -1.83E-02 4 OT DIIS 0.15E+00 0.3 0.00926162 -17.1537619827 -4.42E-03 5 OT DIIS 0.15E+00 0.2 0.00152482 -17.1542313826 -4.69E-04 6 OT DIIS 0.15E+00 0.2 0.00031774 -17.1542458084 -1.44E-05 7 OT DIIS 0.15E+00 0.3 0.00008882 -17.1542463279 -5.20E-07 8 OT DIIS 0.15E+00 0.3 0.00000760 -17.1542463732 -4.53E-08 *** SCF run converged in 8 steps *** Electronic density on regular grids: -7.9999989216 0.0000010784 Core density on regular grids: 8.0000000661 0.0000000661 Total charge density on r-space grids: 0.0000011445 Total charge density g-space grids: 0.0000011445 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.90829220682494 Hartree energy: 17.91027406934831 Exchange-correlation energy: -4.13992219043791 Total energy: -17.15424637321066 !-----------------------------------------------------------------------------! MAO ANALYSIS Claus Ehrhardt and Reinhart Ahlrichs, TCA 68:231-245 (1985) !-----------------------------------------------------------------------------! MAO basis set Kind 1 Number of BSF: 18 MAO basis set Kind 2 Number of BSF: 38 Kernel validation failed for multiplication kernel 38x38x2 checksum CPU: 4.13446e+09, checksum GPU: 2.7798e+09 checksum_diff: -1.35467e+09 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gw-cubic/scGW0_H2O_PBE_default_values.inp.out HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 1882 RI_INFO| RI metric: TRUNCATED COULOMB RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.12 MiB MEMORY_INFO| Compression factor: 2.87 MEMORY_INFO| Memory of MO-contracted tensor (compressed): 0.13 MiB MEMORY_INFO| Compression factor: 2.64 MINIMAX_INFO| Number of integration points: 5 MINIMAX_INFO| Gap for the minimax approximation: 0.2886 MINIMAX_INFO| Range for the minimax approximation: 15.3628 MINIMAX_INFO| Minimax parameters: Weights Abscissas 2.8319927352 0.3394391699 4.4504899308 1.2078400786 9.1667869218 2.8144703013 22.5465241817 6.4699604323 84.7978088799 17.4486081996 MINIMAX_INFO| Range for the minimax approximation: 15.3628 MINIMAX_INFO| Gap: 0.2886 MINIMAX_INFO| Minimax parameters of the time grid: Weights Abscissas 0.0627106212 0.0239940229 0.1723049778 0.1373241120 0.3708577578 0.3975813624 0.7855269814 0.9493818649 1.7878370323 2.1508759499 MINIMAX_INFO| Maximum deviation of the imag. time fit: 2.92E-02 MINIMAX_INFO| Number of integration points: 5 MINIMAX_INFO| Minimax params (freq grid, scaled): Weights Abscissas 0.8172361501 0.0979529209 1.2842904616 0.3485498263 2.6452856181 0.8121796518 6.5063142259 1.8670547736 24.4703434459 5.0351941983 MINIMAX_INFO| Number of integration points: 5 MINIMAX_INFO| Minimax params (time grid, scaled): Weights Abscissas 0.2173129806 0.0831472010 0.5970935639 0.4758733291 1.2851444172 1.3777505189 2.7221100100 3.2899212108 6.1954448375 7.4534943951 Pade approximation: more parameters than data points. Reset # of parameters. Number of pade parameters: 2 MEMORY_INFO| Memory cut: 1 SPARSITY_INFO| Eps filter for M virt/occ tensors: 1.00E-09 SPARSITY_INFO| Eps filter for P matrix: 1.00E-08 SPARSITY_INFO| Minimum tensor block size: 5 RPA_LOW_SCALING_INFO| Info for time point 1 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 2 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 3 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 4 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 5 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.12819e+12, checksum GPU: 3.62672e+11 checksum_diff: -7.65513e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gw-cubic/evGW_H2O_PBE_default_values.inp.out HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 1881 RI_INFO| RI metric: TRUNCATED COULOMB RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.12 MiB MEMORY_INFO| Compression factor: 2.87 MEMORY_INFO| Memory of MO-contracted tensor (compressed): 0.13 MiB MEMORY_INFO| Compression factor: 2.64 MINIMAX_INFO| Number of integration points: 5 MINIMAX_INFO| Gap for the minimax approximation: 0.2886 MINIMAX_INFO| Range for the minimax approximation: 15.3628 MINIMAX_INFO| Minimax parameters: Weights Abscissas 2.8319927352 0.3394391699 4.4504899308 1.2078400786 9.1667869218 2.8144703013 22.5465241817 6.4699604323 84.7978088799 17.4486081996 MINIMAX_INFO| Range for the minimax approximation: 15.3628 MINIMAX_INFO| Gap: 0.2886 MINIMAX_INFO| Minimax parameters of the time grid: Weights Abscissas 0.0627106212 0.0239940229 0.1723049778 0.1373241120 0.3708577578 0.3975813624 0.7855269814 0.9493818649 1.7878370323 2.1508759499 MINIMAX_INFO| Maximum deviation of the imag. time fit: 2.92E-02 MINIMAX_INFO| Number of integration points: 5 MINIMAX_INFO| Minimax params (freq grid, scaled): Weights Abscissas 0.8172361501 0.0979529209 1.2842904616 0.3485498263 2.6452856181 0.8121796518 6.5063142259 1.8670547736 24.4703434459 5.0351941983 MINIMAX_INFO| Number of integration points: 5 MINIMAX_INFO| Minimax params (time grid, scaled): Weights Abscissas 0.2173129806 0.0831472010 0.5970935639 0.4758733291 1.2851444172 1.3777505189 2.7221100100 3.2899212108 6.1954448375 7.4534943951 Pade approximation: more parameters than data points. Reset # of parameters. Number of pade parameters: 2 MEMORY_INFO| Memory cut: 1 SPARSITY_INFO| Eps filter for M virt/occ tensors: 1.00E-09 SPARSITY_INFO| Eps filter for P matrix: 1.00E-08 SPARSITY_INFO| Minimum tensor block size: 5 RPA_LOW_SCALING_INFO| Info for time point 1 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 2 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 3 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 4 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 5 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.12819e+12, checksum GPU: 3.62672e+11 checksum_diff: -7.65513e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gw-cubic/G0W0_H2O_PBE_GAPW.inp.out Number of pade parameters: 3 MEMORY_INFO| Memory cut: 1 SPARSITY_INFO| Eps filter for M virt/occ tensors: 1.00E-09 SPARSITY_INFO| Eps filter for P matrix: 1.00E-08 SPARSITY_INFO| Minimum tensor block size: 5 RPA_LOW_SCALING_INFO| Info for time point 1 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.7E+04 / 100.000% Occupancy of M occ: 2.7E+04 / 100.000% Occupancy of M virt: 2.7E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 2 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.7E+04 / 100.000% Occupancy of M occ: 2.7E+04 / 100.000% Occupancy of M virt: 2.7E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 3 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.7E+04 / 100.000% Occupancy of M occ: 2.7E+04 / 100.000% Occupancy of M virt: 2.7E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 4 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.7E+04 / 100.000% Occupancy of M occ: 2.7E+04 / 100.000% Occupancy of M virt: 2.7E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 5 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.7E+04 / 100.000% Occupancy of M occ: 2.7E+04 / 100.000% Occupancy of M virt: 2.7E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 6 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.7E+04 / 100.000% Occupancy of M occ: 2.7E+04 / 100.000% Occupancy of M virt: 2.7E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 7 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.7E+04 / 100.000% Occupancy of M occ: 2.7E+04 / 100.000% Occupancy of M virt: 2.7E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 8 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.7E+04 / 100.000% Occupancy of M occ: 2.7E+04 / 100.000% Occupancy of M virt: 2.7E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 9 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.7E+04 / 100.000% Occupancy of M occ: 2.7E+04 / 100.000% Occupancy of M virt: 2.7E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 10 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.7E+04 / 100.000% Occupancy of M occ: 2.7E+04 / 100.000% Occupancy of M virt: 2.7E+04 / 100.000% Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.12819e+12, checksum GPU: 3.62672e+11 checksum_diff: -7.65513e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gw-cubic/G0W0_H2O_PBE0.inp.out 6.5307816207 14.0862795827 MEMORY_INFO| Memory cut: 1 SPARSITY_INFO| Eps filter for M virt/occ tensors: 1.00E-09 SPARSITY_INFO| Eps filter for P matrix: 1.00E-08 SPARSITY_INFO| Minimum tensor block size: 5 RPA_LOW_SCALING_INFO| Info for time point 1 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.4E+04 / 99.431% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 2 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.4E+04 / 99.431% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 3 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.4E+04 / 99.431% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 4 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.4E+04 / 99.431% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 5 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.4E+04 / 99.431% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 6 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.4E+04 / 99.431% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 7 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.4E+04 / 99.431% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 8 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.4E+04 / 99.431% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 9 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.4E+04 / 99.431% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 10 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.4E+04 / 99.431% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.12819e+12, checksum GPU: 3.62672e+11 checksum_diff: -7.65513e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gw-cubic/G0W0_H2O_PBE0_30_pts.inp.out Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 21 Execution time (s): 0.0 Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 22 Execution time (s): 0.0 Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 23 Execution time (s): 0.0 Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 24 Execution time (s): 0.0 Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 25 Execution time (s): 0.0 Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 26 Execution time (s): 0.0 Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 27 Execution time (s): 0.0 Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 28 Execution time (s): 0.0 Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 29 Execution time (s): 0.0 Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 30 Execution time (s): 0.0 Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.12819e+12, checksum GPU: 3.62672e+11 checksum_diff: -7.65513e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gw-cubic/G0W0_H2O_PBE0_30_pts_minimax_regularization.inp.out Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 21 Execution time (s): 0.0 Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 22 Execution time (s): 0.0 Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 23 Execution time (s): 0.1 Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 24 Execution time (s): 0.1 Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 25 Execution time (s): 0.1 Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 26 Execution time (s): 0.0 Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 27 Execution time (s): 0.0 Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 28 Execution time (s): 0.1 Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 29 Execution time (s): 0.0 Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 30 Execution time (s): 0.0 Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.12819e+12, checksum GPU: 3.62672e+11 checksum_diff: -7.65513e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gw-cubic/scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp.out *** edges of the unit cell: wrong results in WAVELET solver *** RI_INFO| RI metric: TRUNCATED COULOMB RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.12 MiB MEMORY_INFO| Compression factor: 2.87 MEMORY_INFO| Memory of MO-contracted tensor (compressed): 0.13 MiB MEMORY_INFO| Compression factor: 2.64 MINIMAX_INFO| Number of integration points: 5 MINIMAX_INFO| Gap for the minimax approximation: 0.3995 MINIMAX_INFO| Range for the minimax approximation: 11.6891 MINIMAX_INFO| Minimax parameters: Weights Abscissas 2.6832284460 0.3229031926 4.0528426311 1.1300925091 7.9252866294 2.5514626602 18.6495350284 5.6283516161 69.1693763064 14.6033605290 MINIMAX_INFO| Range for the minimax approximation: 11.6891 MINIMAX_INFO| Gap: 0.3995 MINIMAX_INFO| Minimax parameters of the time grid: Weights Abscissas 0.0757572373 0.0290708128 0.2025782231 0.1641123228 0.4161555285 0.4624733034 0.8410823583 1.0651491885 1.8491943985 2.3252718779 MINIMAX_INFO| Maximum deviation of the imag. time fit: 1.50E-02 MINIMAX_INFO| Number of integration points: 5 MINIMAX_INFO| Minimax params (freq grid, scaled): Weights Abscissas 1.0719774688 0.1290031594 1.6191524771 0.4514836257 3.1662338378 1.0193356768 7.4506818020 2.2485845839 27.6338800147 5.8341933124 MINIMAX_INFO| Number of integration points: 5 MINIMAX_INFO| Minimax params (time grid, scaled): Weights Abscissas 0.1896252301 0.0727661115 0.5070663018 0.4107836832 1.0416640130 1.1576003780 2.1052831565 2.6661368220 4.6286523335 5.8203048379 Pade approximation: more parameters than data points. Reset # of parameters. Number of pade parameters: 2 MEMORY_INFO| Memory cut: 1 SPARSITY_INFO| Eps filter for M virt/occ tensors: 1.00E-09 SPARSITY_INFO| Eps filter for P matrix: 1.00E-08 SPARSITY_INFO| Minimum tensor block size: 5 RPA_LOW_SCALING_INFO| Info for time point 1 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 2 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 3 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 4 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 5 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.12819e+12, checksum GPU: 3.62672e+11 checksum_diff: -7.65513e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gw-cubic/scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp.out *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 7 DIIS/Diag. 0.38E-02 0.2 0.00318965 -17.1627733502 5.51E-06 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 8 DIIS/Diag. 0.48E-03 0.2 0.00032650 -17.1627805313 -7.18E-06 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 9 DIIS/Diag. 0.71E-04 0.2 0.00003130 -17.1627807005 -1.69E-07 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 10 DIIS/Diag. 0.12E-05 0.2 0.00000163 -17.1627807021 -1.64E-09 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 11 DIIS/Diag. 0.17E-05 0.2 0.00000083 -17.1627807021 1.05E-12 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 12 DIIS/Diag. 0.49E-06 0.2 0.00000038 -17.1627807021 -1.52E-12 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 13 DIIS/Diag. 0.25E-06 0.2 0.00000013 -17.1627807021 -2.45E-13 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 14 DIIS/Diag. 0.79E-07 0.2 0.00000007 -17.1627807021 -3.91E-14 *** SCF run converged in 14 steps *** Electronic density on regular grids: -7.9995793055 0.0004206945 Core density on regular grids: 8.0005078388 0.0005078388 Total charge density on r-space grids: 0.0009285333 Total charge density g-space grids: 0.0009285333 Overlap energy of the core charge distribution: 0.00000006273741 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.93796556631656 Hartree energy: 18.49511170835350 Exchange-correlation energy: -3.26215857516412 Hartree-Fock Exchange energy: -0.98654446759633 Total energy: -17.16278070209063 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.395152 -0.395152 2 H 2 0.802424 0.197576 3 H 2 0.802424 0.197576 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.110 -1.110 2 H 2 1.000 0.444 0.556 3 H 2 1.000 0.444 0.556 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** RI_INFO| RI metric: TRUNCATED COULOMB RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.12 MiB MEMORY_INFO| Compression factor: 2.87 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.12819e+12, checksum GPU: 3.62672e+11 checksum_diff: -7.65513e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gw-cubic/G0W0_H2O_PBE_periodic.inp.out 8.5700430217 17.7413067743 MEMORY_INFO| Memory cut: 1 SPARSITY_INFO| Eps filter for M virt/occ tensors: 1.00E-09 SPARSITY_INFO| Eps filter for P matrix: 1.00E-08 SPARSITY_INFO| Minimum tensor block size: 5 RPA_LOW_SCALING_INFO| Info for time point 1 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.4E+04 / 99.431% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 2 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.4E+04 / 99.431% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 3 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.4E+04 / 99.431% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 4 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.4E+04 / 99.431% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 5 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.4E+04 / 99.431% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 6 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.4E+04 / 99.431% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 7 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.4E+04 / 99.431% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 8 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.4E+04 / 99.431% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 9 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.4E+04 / 99.431% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 10 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.4E+04 / 99.431% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.12819e+12, checksum GPU: 3.62672e+11 checksum_diff: -7.65513e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gw-cubic/G0W0_OH_PBE.inp.out Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 11 Execution time (s): 0.1 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 12 Execution time (s): 0.1 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 13 Execution time (s): 0.1 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 14 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 15 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 16 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 17 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 18 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 19 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 20 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.12911e+12, checksum GPU: 3.6298e+11 checksum_diff: -7.66129e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gw-cubic/G0W0_OH_PBE_svd.inp.out Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 11 Execution time (s): 0.1 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 12 Execution time (s): 0.1 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 13 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 14 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 15 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 16 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 17 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 18 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 19 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 20 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.12911e+12, checksum GPU: 3.6298e+11 checksum_diff: -7.66129e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gw-cubic/G0W0_OH_PBE_ADMM.inp.out Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 11 Execution time (s): 0.1 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 12 Execution time (s): 0.1 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 13 Execution time (s): 0.1 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 14 Execution time (s): 0.1 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 15 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 16 Execution time (s): 0.1 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 17 Execution time (s): 0.1 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 18 Execution time (s): 0.1 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 19 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 20 Execution time (s): 0.0 Occupancy of D occ: 3.2E+02 / 100.000% Occupancy of D virt: 3.2E+02 / 100.000% Occupancy of 3c ints: 2.2E+04 / 98.882% Occupancy of M occ: 2.2E+04 / 100.000% Occupancy of M virt: 2.2E+04 / 100.000% Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.13199e+12, checksum GPU: 3.63951e+11 checksum_diff: -7.68038e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-almo-2/s-almo-no-deloc.inp.out Electronic temperature [K]: 300.0 Electronic temperature [a.u.]: 9.50E-04 Accuracy threshold: 1.00E-10 -------------------------------------------------------- No outer SCF ------------------------------------------------------------------------------- - - - MOLECULAR GUESS: FRAGMENT 2 OUT OF 2 - - CHARGE 0 MULTIPLICITY 1 - - - - ATOM INDEX ATOM NAME - - ---------- --------- - - 4 O - - 5 H - - 6 H - ------------------------------------------------------------------------------- Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 7 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 NoMix/Diag. 0.10E+00 1.8 1.00373469 -15.3098627346 -1.53E+01 2 Broy./Diag. 0.10E+00 0.1 0.03177526 -14.2260646005 1.08E+00 3 Broy./Diag. 0.10E+00 0.1 0.22789748 -15.0749869765 -8.49E-01 4 Broy./Diag. 0.10E+00 0.1 0.01558514 -16.1032572009 -1.03E+00 5 Broy./Diag. 0.10E+00 0.1 0.02398205 -15.8391742439 2.64E-01 6 Broy./Diag. 0.10E+00 0.1 0.00281656 -15.7522597466 8.69E-02 *** SCF run converged in 6 steps *** Electronic density on regular grids: -8.0028809281 -0.0028809281 Core density on regular grids: 7.9912313157 -0.0087686843 Total charge density on r-space grids: -0.0116496123 Total charge density g-space grids: -0.0116496123 Overlap energy of the core charge distribution: 0.00000002928032 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.86037707663088 Hartree energy: 19.94650702167317 Exchange-correlation energy: -4.21198887742861 Electronic entropic energy: -0.00000000000000 Fermi energy: 0.09461505544333 Total energy: -15.75225974658189 Lanczos converged: T threshold: 0.100E-02 Est. extremal eigenvalues: 0.418E+01 0.548E-02 Est. condition number : 0.763E+03 Order= 3 NS sqrt iter 1 0.64826978 0.108E+01 1.082 1.799 NS sqrt iter 2 0.64826978 0.547E+00 0.009 215.155 NS sqrt iter 3 0.64826978 0.298E+00 0.010 192.637 NS sqrt iter 4 0.64826978 0.174E+00 0.009 226.938 NS sqrt iter 5 0.64826978 0.110E+00 0.014 137.064 NS sqrt iter 6 0.64826978 0.363E-01 0.017 113.209 NS sqrt iter 7 0.64826978 0.140E-02 0.008 251.088 NS sqrt iter 8 0.64826978 0.142E-06 0.012 117.692 Symmetrizing Results Final NS sqrt iter 8 0.64826978 0.152E-12 -------------------------------- ALMO SETTINGS -------------------------------- eps_filter: 0.100E-07 optimization of block-diagonal ALMOs: optimizer type: DIIS maximum iterations: 30 target error: 0.500E-02 maximum DIIS history: 5 delocalization: NONE ------------------------------------------------------------------------------- Total fragments: 2 Basis set size per fragment (min, av, max, total): 23 50.50 78 101 Occupied MOs per fragment (min, av, max, total): 7 18.50 30 37 Virtual MOs per fragment (min, av, max, total): 16 32.00 48 64 Charges per fragment (min, av, max, total): 0 0.00 0 0 Deloc. neighbors of fragment (min, av, max, total): 0 0.00 0 0 ------------------------------------------------------------------------------- Fragment Basis Set Occupied Virtual Charge Deloc Neig ------------------------------------------------------------------------------- 1 78 30 48 0 NONE 2 23 7 16 0 NONE ------------------------------------------------------------------------------- CUDA DRIVER API ERROR: ModuleLoadDataEx failed with error CUDA_ERROR_INVALID_PTX (/opt/cp2k/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp::181) Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-almo-2/s-almo-no-deloc-odd-ne.inp.out Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 3 - Shells: 11 - Primitive Cartesian functions: 15 - Cartesian basis functions: 24 - Spherical basis functions: 23 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 5.00E-03 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 added MOs 3 0 -------------------------------------------------------- Mixing method: BROYDEN_MIXING charge density mixing in g-space -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 300.0 Electronic temperature [a.u.]: 9.50E-04 Accuracy threshold: 1.00E-10 -------------------------------------------------------- No outer SCF ------------------------------------------------------------------------------- - - - MOLECULAR GUESS: FRAGMENT 2 OUT OF 2 - - CHARGE 0 MULTIPLICITY 1 - - - - ATOM INDEX ATOM NAME - - ---------- --------- - - 4 O - - 5 H - - 6 H - ------------------------------------------------------------------------------- Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 7 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 NoMix/Diag. 0.10E+00 1.6 1.00373469 -15.3098627346 -1.53E+01 2 Broy./Diag. 0.10E+00 0.1 0.03177526 -14.2260646005 1.08E+00 3 Broy./Diag. 0.10E+00 0.1 0.22789748 -15.0749869765 -8.49E-01 4 Broy./Diag. 0.10E+00 0.1 0.01558514 -16.1032572009 -1.03E+00 5 Broy./Diag. 0.10E+00 0.1 0.02398205 -15.8391742439 2.64E-01 6 Broy./Diag. 0.10E+00 0.1 0.00281656 -15.7522597466 8.69E-02 *** SCF run converged in 6 steps *** Electronic density on regular grids: -8.0028809281 -0.0028809281 Core density on regular grids: 7.9912313157 -0.0087686843 Total charge density on r-space grids: -0.0116496123 Total charge density g-space grids: -0.0116496123 Overlap energy of the core charge distribution: 0.00000002928032 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.86037707663092 Hartree energy: 19.94650702167317 Exchange-correlation energy: -4.21198887742861 Electronic entropic energy: -0.00000000000000 Fermi energy: 0.09461505544333 Total energy: -15.75225974658185 *** WARNING in almo_scf.F:305 :: BEWARE: Non singlet state detected, *** *** treating it as closed-shell *** Lanczos converged: T threshold: 0.100E-02 Est. extremal eigenvalues: 0.439E+01 0.905E-03 Est. condition number : 0.485E+04 Order= 3 CUDA DRIVER API ERROR: ModuleLoadDataEx failed with error CUDA_ERROR_INVALID_PTX (/opt/cp2k/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp::181) Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-almo-2/ion-pair.inp.out Electronic density on regular grids: -23.9999999469 0.0000000531 Core density on regular grids: 22.9999998917 -0.0000001083 Total charge density on r-space grids: -1.0000000552 Total charge density g-space grids: -1.0000000552 Overlap energy of the core charge distribution: 0.00000660013912 Self energy of the core charge distribution: -101.49619127516110 Core Hamiltonian energy: 30.19586409828282 Hartree energy: 41.19929052556336 Exchange-correlation energy: -11.03974705670673 Total energy: -41.14077710788253 outer SCF iter = 2 RMS gradient = 0.26E-02 energy = -41.1407771079 outer SCF loop converged in 2 iterations or 31 steps !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 N 1 5.041858 -0.041858 2 C 2 4.404437 -0.404437 3 C 2 4.391064 -0.391064 4 N 3 5.085409 -0.085409 5 N 3 5.077232 -0.077232 # Total charge 24.000000 -1.000000 !-----------------------------------------------------------------------------! -------------------------------- ALMO SETTINGS -------------------------------- eps_filter: 0.100E-07 optimization of block-diagonal ALMOs: optimizer type: PCG maximum iterations: 50 target error: 0.500E-03 maximum outer loop iterations: 5 preconditioner: 0.5 KS + 0.5 S, DOMAINS conjugator: Polak-Ribiere line search step size guess: 0.100E+00 line search target error: 0.500E-01 delocalization: XALMO_SCF XALMO cutoff radius: 1.60000 optimization of extended orbitals: optimizer type: PCG maximum iterations: 100 target error: 0.500E-03 maximum outer loop iterations: 0 preconditioner: 0.5 KS + 0.5 S, DOMAINS conjugator: Polak-Ribiere line search step size guess: 0.100E+00 line search target error: 0.500E-01 ------------------------------------------------------------------------------- Total fragments: 2 Basis set size per fragment (min, av, max, total): 65 135.00 205 270 Occupied MOs per fragment (min, av, max, total): 12 20.00 28 40 Virtual MOs per fragment (min, av, max, total): 53 115.00 177 230 Charges per fragment (min, av, max, total): -1 0.00 1 0 Deloc. neighbors of fragment (min, av, max, total): 1 1.00 1 2 ------------------------------------------------------------------------------- Fragment Basis Set Occupied Virtual Charge Deloc Neig ------------------------------------------------------------------------------- 1 205 28 177 1 1 2 65 12 53 -1 1 ------------------------------------------------------------------------------- Neighbor lists (including self) ------------------------------------------------------------------------------- 1: 1 2 2: 1 2 ------------------------------------------------------------------------------- Lanczos converged: T threshold: 0.100E-02 Est. extremal eigenvalues: 0.100E+01 0.100E+01 Est. condition number : 0.100E+01 Order= 3 NS sqrt iter 1 0.58000000 0.500E-01 0.034 2.802 NS sqrt iter 2 0.58000000 0.687E-04 0.008 12.307 Symmetrizing Results Final NS sqrt iter 2 0.58000000 0.203E-12 Lanczos converged: T threshold: 0.100E-02 Est. extremal eigenvalues: 0.114E+01 0.863E+00 Est. condition number : 0.132E+01 Hotelling iter 1 1.00000000 0.500E-01 1.714 0.035 Hotelling iter 2 1.00000000 0.572E-02 1.175 0.086 Hotelling iter 3 1.00000000 0.890E-04 0.004 23.751 Hotelling iter 4 1.00000000 0.457E-07 0.004 25.099 Kernel validation failed for multiplication kernel 65x28x12 checksum CPU: 2.93984e+11, checksum GPU: 1.59324e+11 checksum_diff: -1.3466e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gapw-4/O2_xas_beta_spin.inp.out RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 382 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 383 RS_GRID| Bounds 1 -4 4 Points: 9 RS_GRID| Bounds 2 -4 4 Points: 9 RS_GRID| Bounds 3 -4 4 Points: 9 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Spin 1 Number of electrons: 9 Number of occupied orbitals: 9 Number of molecular orbitals: 9 Spin 2 Number of electrons: 7 Number of occupied orbitals: 7 Number of molecular orbitals: 7 Number of orbital functions: 114 Number of independent orbital functions: 114 Extrapolation method: initial_guess Atomic guess: The first density matrix is obtained in terms of atomic orbitals and electronic configurations assigned to each atomic kind Guess for atomic kind: O Electronic structure Total number of core electrons 0.00 Total number of valence electrons 8.00 Total number of electrons 8.00 Multiplicity not specified S 2.00 2.00 P 4.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.803868 -74.375247611716 2 0.832042 -74.359208742253 3 0.659233E-01 -74.469354453780 4 0.159056E-02 -74.470062409074 5 0.164953E-03 -74.470062790135 6 0.475493E-05 -74.470062794226 7 0.867856E-07 -74.470062794229 Energy components [Hartree] Total Energy :: -74.470062794229 Band Energy :: -40.605308987678 Kinetic Energy :: 74.097894114627 Potential Energy :: -148.567956908856 Virial (-V/T) :: 2.005022662034 Core Energy :: -103.038853455181 XC Energy :: -7.766840194986 Coulomb Energy :: 36.335630855938 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 2.000 -18.759154 -510.462543 2 0 2.000 -0.869809 -23.668701 1 1 4.000 -0.336846 -9.166040 Total Electron Density at R=0: 304.745754 Spin 1 Re-scaling the density matrix to get the right number of electrons for spin 1 # Electrons Trace(P) Scaling factor 9 8.000 1.125 Spin 2 Re-scaling the density matrix to get the right number of electrons for spin 2 # Electrons Trace(P) Scaling factor 7 8.000 0.875 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Kernel validation failed for multiplication kernel 57x57x9 checksum CPU: 3.99297e+11, checksum GPU: 1.17514e+11 checksum_diff: -2.81783e+11 Kernel validation failed for multiplication kernel 57x57x9 checksum CPU: 3.93217e+11, checksum GPU: 1.15769e+11 checksum_diff: -2.77447e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-hfx-ri/H2O-hfx-periodic-ri-truncated.inp.out Total number of electrons 8.00 Multiplicity not specified S [ 2.00] 2.00 P 4.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.696504 -15.573563977984 2 0.607115 -15.583784626627 3 0.884879E-02 -15.649573045966 4 0.227307E-02 -15.649584828997 5 0.524088E-03 -15.649585617905 6 0.290256E-03 -15.649585648607 7 0.462649E-06 -15.649585662190 Energy components [Hartree] Total Energy :: -15.649585662190 Band Energy :: -2.989073063848 Kinetic Energy :: 11.831248966102 Potential Energy :: -27.480834628292 Virial (-V/T) :: 2.322733187935 Core Energy :: -26.136662800542 XC Energy :: -3.154977323031 Coulomb Energy :: 13.642054461382 Total Pseudopotential Energy :: -38.002786079917 Local Pseudopotential Energy :: -39.292417857692 Nonlocal Pseudopotential Energy :: 1.289631777775 Confinement :: 0.348743132735 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 2.000 -0.862569 -23.471689 1 1 4.000 -0.315984 -8.598359 Total Electron Density at R=0: 0.000625 Guess for atomic kind: H Electronic structure Total number of core electrons 0.00 Total number of valence electrons 1.00 Total number of electrons 1.00 Multiplicity not specified S 1.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.147148E-02 -0.421727317871 2 0.157098E-03 -0.421729551161 3 0.196245E-07 -0.421729576905 Energy components [Hartree] Total Energy :: -0.421729576905 Band Energy :: -0.187783985745 Kinetic Energy :: 0.476588596328 Potential Energy :: -0.898318173233 Virial (-V/T) :: 1.884892295272 Core Energy :: -0.480162322097 XC Energy :: -0.252039893580 Coulomb Energy :: 0.310472638772 Total Pseudopotential Energy :: -0.973405372468 Local Pseudopotential Energy :: -0.973405372468 Nonlocal Pseudopotential Energy :: 0.000000000000 Confinement :: 0.166544540437 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.187784 -5.109862 Total Electron Density at R=0: 0.222991 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 32 32.007 1.000 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 2-Norm Condition Number of (P|Q) integrals (HFX potential) CN : max/min ev: 4.473E+002 / 8.070E+001 = 5.543E+000 Log(2-CN): 0.7437 2-Norm Condition Number of (P|Q) integrals (RI metric) CN : max/min ev: 1.797E+002 / 7.502E+001 = 2.395E+000 Log(2-CN): 0.3792 CUDA DRIVER API ERROR: ModuleLoadDataEx failed with error CUDA_ERROR_INVALID_PTX (/opt/cp2k/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp::181) Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gpw-1/Ar-3.inp.out PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Grid distributed over 2 processors PW_GRID| Real space group dimensions 2 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 33.3 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -15 14 Points: 30 PW_GRID| Bounds 2 -15 14 Points: 30 PW_GRID| Bounds 3 -15 14 Points: 30 PW_GRID| Volume element (a.u.^3) 0.5399E-01 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 13500.0 13500 13500 PW_GRID| G-Rays 450.0 450 450 PW_GRID| Real Space Points 13500.0 13500 13500 PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Grid distributed over 2 processors PW_GRID| Real space group dimensions 2 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 11.1 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 0.2499 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 2916.0 2916 2916 PW_GRID| G-Rays 162.0 162 162 PW_GRID| Real Space Points 2916.0 2916 2916 PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Grid distributed over 2 processors PW_GRID| Real space group dimensions 2 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 3.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 4 Points: 9 PW_GRID| Bounds 2 -4 4 Points: 9 PW_GRID| Bounds 3 -4 4 Points: 9 PW_GRID| Volume element (a.u.^3) 2.000 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 364.5 369 360 PW_GRID| G-Rays 40.5 41 40 PW_GRID| Real Space Points 364.5 405 324 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -27 26 Points: 54 RS_GRID| Bounds 2 -27 26 Points: 54 RS_GRID| Bounds 3 -27 26 Points: 54 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -15 14 Points: 30 RS_GRID| Bounds 2 -15 14 Points: 30 RS_GRID| Bounds 3 -15 14 Points: 30 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -9 8 Points: 18 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 4 Points: 9 RS_GRID| Bounds 2 -4 4 Points: 9 RS_GRID| Bounds 3 -4 4 Points: 9 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 49 Number of independent orbital functions: 49 Extrapolation method: initial_guess READ RESTART : WARNING : DIFFERENT # AOs 49 13 *** WARNING in qs_mo_io.F:793 :: The number of MOs on the restart unit is *** *** greater than the number of the allocated MOs. The read MO set will be *** *** truncated! *** Kernel validation failed for multiplication kernel 49x49x4 checksum CPU: 3.41373e+10, checksum GPU: 1.31549e+10 checksum_diff: -2.09824e+10 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-gw/evGW_H2O_PBE_Fermi_level_offset.inp.out Number of pade parameters: 4 MEMORY_INFO| Memory cut: 1 SPARSITY_INFO| Eps filter for M virt/occ tensors: 1.00E-09 SPARSITY_INFO| Eps filter for P matrix: 1.00E-08 SPARSITY_INFO| Minimum tensor block size: 5 RPA_LOW_SCALING_INFO| Info for time point 1 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 2 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 3 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 4 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 5 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 6 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 7 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 8 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 9 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 10 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.2E+04 / 95.910% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.132e+12, checksum GPU: 3.63868e+11 checksum_diff: -7.68131e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/LIBTEST/dbcsr_blocks_03.inp.out GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.00GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:922 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 92693928 92693928 92693928 92693928 MEMORY| MemFree 50342156 50342156 50342156 50342156 MEMORY| Buffers 231660 231660 231660 231660 MEMORY| Cached 33212584 33212584 33212584 33212584 MEMORY| Slab 1497576 1497576 1497576 1497576 MEMORY| SReclaimable 1114656 1114656 1114656 1114656 MEMORY| MemLikelyFree 84901056 84901056 84901056 84901056 *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 DBCSR| CPU Multiplication driver XSMM (U) DBCSR| Multrec recursion limit 512 (U) DBCSR| Multiplication stack size 30000 (D) DBCSR| Maximum elements for images UNLIMITED (U) DBCSR| Multiplicative factor virtual images 1 (U) DBCSR| Use multiplication densification F (D) DBCSR| Multiplication size stacks 3 (U) DBCSR| Use memory pool for CPU allocation F (U) DBCSR| Number of 3D layers SINGLE (U) DBCSR| Use MPI memory allocation F (U) DBCSR| Use RMA algorithm F (U) DBCSR| Use Communication thread T (U) DBCSR| Communication thread load 83 (D) DBCSR| MPI: My process id 0 DBCSR| MPI: Number of processes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| ACC: Number of devices/node 1 DBCSR| ACC: Number of stack-buffers per thread 8 (U) DBCSR| ACC: Avoid driver after busy F (U) DBCSR| ACC: Process inhomogeneous stacks T (U) DBCSR| ACC: Min. flop for processing 0 (U) DBCSR| ACC: Min. flop for sorting 4000 (U) DBCSR| ACC: Number of binning bins 4096 (U) DBCSR| ACC: Size of binning bins 16 (U) DBCSR| ACC: GPU backend is enabled T (D) DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) ******************************************************************************* * PERFORMANCE TESTS * ******************************************************************************* Testing with sizes 800 800 800 min/max block sizes 13 54 transposed? F T Kernel validation failed for multiplication kernel 54x54x54 checksum CPU: 4.84208e+13, checksum GPU: 1.6848e+13 checksum_diff: -3.15728e+13 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/LIBTEST/dbcsr_blocks_05.inp.out GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.00GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:922 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 92693928 92693928 92693928 92693928 MEMORY| MemFree 50262784 50262784 50262784 50262784 MEMORY| Buffers 231724 231724 231724 231724 MEMORY| Cached 33222324 33222324 33222324 33222324 MEMORY| Slab 1499144 1499144 1499144 1499144 MEMORY| SReclaimable 1115184 1115184 1115184 1115184 MEMORY| MemLikelyFree 84832016 84832016 84832016 84832016 *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 DBCSR| CPU Multiplication driver XSMM (U) DBCSR| Multrec recursion limit 512 (U) DBCSR| Multiplication stack size 30000 (D) DBCSR| Maximum elements for images UNLIMITED (U) DBCSR| Multiplicative factor virtual images 1 (U) DBCSR| Use multiplication densification F (D) DBCSR| Multiplication size stacks 3 (U) DBCSR| Use memory pool for CPU allocation F (U) DBCSR| Number of 3D layers SINGLE (U) DBCSR| Use MPI memory allocation F (U) DBCSR| Use RMA algorithm F (U) DBCSR| Use Communication thread T (U) DBCSR| Communication thread load 83 (D) DBCSR| MPI: My process id 0 DBCSR| MPI: Number of processes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| ACC: Number of devices/node 1 DBCSR| ACC: Number of stack-buffers per thread 8 (U) DBCSR| ACC: Avoid driver after busy F (U) DBCSR| ACC: Process inhomogeneous stacks T (U) DBCSR| ACC: Min. flop for processing 0 (U) DBCSR| ACC: Min. flop for sorting 4000 (U) DBCSR| ACC: Number of binning bins 4096 (U) DBCSR| ACC: Size of binning bins 16 (U) DBCSR| ACC: GPU backend is enabled T (D) DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) ******************************************************************************* * PERFORMANCE TESTS * ******************************************************************************* Testing with sizes 800 800 800 min/max block sizes 13 54 transposed? F T Kernel validation failed for multiplication kernel 54x54x54 checksum CPU: 4.84592e+13, checksum GPU: 1.68615e+13 checksum_diff: -3.15977e+13 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-laplace-mp2-cubic/H2O.inp.out Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.187876 -5.112366 Total Electron Density at R=0: 0.222832 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 8 8.000 1.000 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 1717 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 583935 HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 5.46 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 1854 1 P_Mix/Diag. 0.40E+00 1.8 0.35955383 -16.6102357519 -1.66E+01 2 P_Mix/Diag. 0.40E+00 0.3 0.20985838 -16.6537174826 -4.35E-02 3 P_Mix/Diag. 0.40E+00 0.2 0.13291834 -16.7118336418 -5.81E-02 4 P_Mix/Diag. 0.40E+00 0.3 0.08382975 -16.7603154748 -4.85E-02 5 DIIS/Diag. 0.23E-01 0.1 0.05673348 -16.7948298576 -3.45E-02 6 DIIS/Diag. 0.80E-02 0.3 0.00409355 -16.8555181580 -6.07E-02 7 DIIS/Diag. 0.19E-01 0.2 0.00647330 -16.8554057895 1.12E-04 8 DIIS/Diag. 0.25E-02 0.3 0.00123748 -16.8555442039 -1.38E-04 9 DIIS/Diag. 0.55E-03 0.1 0.00026141 -16.8555459311 -1.73E-06 10 DIIS/Diag. 0.75E-04 0.3 0.00004359 -16.8555459975 -6.63E-08 11 DIIS/Diag. 0.87E-05 0.1 0.00000509 -16.8555459991 -1.60E-09 12 DIIS/Diag. 0.12E-05 0.1 0.00000076 -16.8555459991 -2.63E-11 13 DIIS/Diag. 0.38E-06 0.1 0.00000032 -16.8555459991 -9.17E-13 14 DIIS/Diag. 0.18E-06 0.1 0.00000007 -16.8555459991 -1.17E-13 *** SCF run converged in 14 steps *** Electronic density on regular grids: -7.9995866416 0.0004133584 Core density on regular grids: 8.0007013621 0.0007013621 Total charge density on r-space grids: 0.0011147205 Total charge density g-space grids: 0.0011147205 Overlap energy of the core charge distribution: 0.00000005897467 Self energy of the core charge distribution: -44.06755038100893 Core Hamiltonian energy: 12.86217478905862 Hartree energy: 18.29719850462071 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -3.94736897073314 Total energy: -16.85554599908807 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.418819 -0.418819 2 H 2 0.790590 0.209410 3 H 2 0.790590 0.209410 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.117 -1.117 2 H 2 1.000 0.441 0.559 3 H 2 1.000 0.441 0.559 Total Charge 0.001 !-----------------------------------------------------------------------------! MP2 section ----------- RI_INFO| RI metric: OVERLAP RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.14 MiB MEMORY_INFO| Compression factor: 2.48 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.14895e+12, checksum GPU: 3.69521e+11 checksum_diff: -7.79432e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-laplace-mp2-cubic/CH3.inp.out Spin 2 Re-scaling the density matrix to get the right number of electrons for spin 2 # Electrons Trace(P) Scaling factor 3 3.500 0.857 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 1730 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 917610 HFX_MEM_INFO| Number of sph. ERI's calculated: 154591 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 154591 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 8.39 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 1855 1 P_Mix/Diag. 0.40E+00 3.3 0.18323156 -6.8560271923 -6.86E+00 2 P_Mix/Diag. 0.40E+00 0.1 0.12123760 -6.8837240961 -2.77E-02 3 P_Mix/Diag. 0.40E+00 0.1 0.08030080 -6.9574035318 -7.37E-02 4 DIIS/Diag. 0.24E-01 0.2 0.06852442 -7.0232723810 -6.59E-02 5 DIIS/Diag. 0.70E-02 0.2 0.00447769 -7.1574298544 -1.34E-01 6 DIIS/Diag. 0.11E-01 0.3 0.00634206 -7.1571746448 2.55E-04 7 DIIS/Diag. 0.52E-02 0.2 0.00634351 -7.1575136271 -3.39E-04 8 DIIS/Diag. 0.10E-02 0.2 0.00055473 -7.1576355379 -1.22E-04 9 DIIS/Diag. 0.55E-03 0.2 0.00050941 -7.1576383158 -2.78E-06 10 DIIS/Diag. 0.24E-03 0.3 0.00034336 -7.1576393472 -1.03E-06 11 DIIS/Diag. 0.30E-04 0.2 0.00002339 -7.1576395870 -2.40E-07 12 DIIS/Diag. 0.12E-04 0.3 0.00001252 -7.1576395924 -5.32E-09 13 DIIS/Diag. 0.47E-05 0.5 0.00000584 -7.1576395933 -9.92E-10 *** SCF run converged in 13 steps *** Electronic density on regular grids: -7.0000035129 -0.0000035129 Core density on regular grids: 7.0004778355 0.0004778355 Total charge density on r-space grids: 0.0004743226 Total charge density g-space grids: 0.0004743226 Overlap energy of the core charge distribution: 0.00000005822583 Self energy of the core charge distribution: -18.61251871142008 Core Hamiltonian energy: 5.46720860954776 Hartree energy: 8.51566871731368 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -2.52799826701311 Total energy: -7.15763959334592 Integrated absolute spin density : 1.1591528566 Ideal and single determinant S**2 : 0.750000 0.759928 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 C 1 2.734824 1.524621 -0.259446 1.210203 2 H 2 0.420104 0.498128 0.081768 -0.078024 3 H 2 0.422536 0.488626 0.088839 -0.066090 4 H 2 0.422536 0.488626 0.088839 -0.066090 # Total charge and spin 4.000000 3.000000 -0.000000 1.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 C 1 4.000 3.193 2.148 1.046 -1.341 2 H 2 1.000 0.265 0.285 -0.020 0.450 3 H 2 1.000 0.269 0.282 -0.013 0.448 4 H 2 1.000 0.269 0.282 -0.013 0.448 Total Charge 0.006 !-----------------------------------------------------------------------------! MP2 section ----------- RI_INFO| RI metric: OVERLAP RI_INFO| Number of auxiliary basis functions: 97 GENERAL_INFO| Number of basis functions: 28 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 24 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.24 MiB MEMORY_INFO| Compression factor: 2.47 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.12819e+12, checksum GPU: 3.62672e+11 checksum_diff: -7.65513e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-laplace-mp2-cubic/CH3_svd.inp.out Spin 2 Re-scaling the density matrix to get the right number of electrons for spin 2 # Electrons Trace(P) Scaling factor 3 3.500 0.857 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 1719 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 917610 HFX_MEM_INFO| Number of sph. ERI's calculated: 154591 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 154591 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 8.39 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 1854 1 P_Mix/Diag. 0.40E+00 3.2 0.18323156 -6.8560271923 -6.86E+00 2 P_Mix/Diag. 0.40E+00 0.2 0.12123760 -6.8837240961 -2.77E-02 3 P_Mix/Diag. 0.40E+00 0.1 0.08030080 -6.9574035318 -7.37E-02 4 DIIS/Diag. 0.24E-01 0.1 0.06852442 -7.0232723810 -6.59E-02 5 DIIS/Diag. 0.70E-02 0.1 0.00447769 -7.1574298544 -1.34E-01 6 DIIS/Diag. 0.11E-01 0.3 0.00634206 -7.1571746448 2.55E-04 7 DIIS/Diag. 0.52E-02 0.2 0.00634351 -7.1575136271 -3.39E-04 8 DIIS/Diag. 0.10E-02 0.2 0.00055473 -7.1576355379 -1.22E-04 9 DIIS/Diag. 0.55E-03 0.2 0.00050941 -7.1576383158 -2.78E-06 10 DIIS/Diag. 0.24E-03 0.2 0.00034336 -7.1576393472 -1.03E-06 11 DIIS/Diag. 0.30E-04 0.2 0.00002339 -7.1576395870 -2.40E-07 12 DIIS/Diag. 0.12E-04 0.2 0.00001252 -7.1576395924 -5.32E-09 13 DIIS/Diag. 0.47E-05 0.2 0.00000584 -7.1576395933 -9.92E-10 *** SCF run converged in 13 steps *** Electronic density on regular grids: -7.0000035129 -0.0000035129 Core density on regular grids: 7.0004778355 0.0004778355 Total charge density on r-space grids: 0.0004743226 Total charge density g-space grids: 0.0004743226 Overlap energy of the core charge distribution: 0.00000005822583 Self energy of the core charge distribution: -18.61251871142008 Core Hamiltonian energy: 5.46720860954778 Hartree energy: 8.51566871731367 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -2.52799826701311 Total energy: -7.15763959334592 Integrated absolute spin density : 1.1591528566 Ideal and single determinant S**2 : 0.750000 0.759928 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 C 1 2.734824 1.524621 -0.259446 1.210203 2 H 2 0.420104 0.498128 0.081768 -0.078024 3 H 2 0.422536 0.488626 0.088839 -0.066090 4 H 2 0.422536 0.488626 0.088839 -0.066090 # Total charge and spin 4.000000 3.000000 -0.000000 1.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 C 1 4.000 3.193 2.148 1.046 -1.341 2 H 2 1.000 0.265 0.285 -0.020 0.450 3 H 2 1.000 0.269 0.282 -0.013 0.448 4 H 2 1.000 0.269 0.282 -0.013 0.448 Total Charge 0.006 !-----------------------------------------------------------------------------! MP2 section ----------- RI_INFO| RI metric: OVERLAP RI_INFO| Number of auxiliary basis functions: 97 GENERAL_INFO| Number of basis functions: 28 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 24 RI_INFO| Reduced auxiliary basis set size: 97 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.24 MiB MEMORY_INFO| Compression factor: 2.47 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.12819e+12, checksum GPU: 3.62672e+11 checksum_diff: -7.65513e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-mp2-2/Ne2.inp.out *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 92693928 92693928 92693928 92693928 MEMORY| MemFree 55370196 55370196 55370196 55370196 MEMORY| Buffers 232236 232236 232236 232236 MEMORY| Cached 29347652 29347652 29347652 29347652 MEMORY| Slab 1475720 1475720 1475720 1475720 MEMORY| SReclaimable 1125584 1125584 1125584 1125584 MEMORY| MemLikelyFree 86075668 86075668 86075668 86075668 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2024) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* *** WARNING in qs_environment.F:1540 :: More added MOs requested than *** *** available. The full set of unoccupied MOs will be used. Use *** *** 'ADDED_MOS -1' to always use all available MOs and to get rid of this *** *** warning. *** TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 2 - Shell sets: 26 - Shells: 28 - Primitive Cartesian functions: 44 - Cartesian basis functions: 110 - Spherical basis functions: 92 Maximum angular momentum of the orbital basis functions: 3 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 1000 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 added MOs 82 1000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF MP2| using direct canonical MP2 Number of electrons: 20 Number of occupied orbitals: 10 Number of molecular orbitals: 92 Number of orbital functions: 92 Number of independent orbital functions: 92 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Kernel validation failed for multiplication kernel 46x46x32 checksum CPU: 5.74605e+12, checksum GPU: 2.74797e+12 checksum_diff: -2.99807e+12 Kernel validation failed for multiplication kernel 46x46x32 checksum CPU: 5.74605e+12, checksum GPU: 2.74797e+12 checksum_diff: -2.99807e+12 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-laplace-mp2-cubic-2/H2O_md.inp.out Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.187876 -5.112366 Total Electron Density at R=0: 0.222832 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 8 8.000 1.000 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 1688 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 583919 HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 5.46 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 1827 1 P_Mix/Diag. 0.40E+00 2.1 0.35962545 -16.5953686989 -1.66E+01 2 P_Mix/Diag. 0.40E+00 0.1 0.20996847 -16.6387178516 -4.33E-02 3 P_Mix/Diag. 0.40E+00 0.1 0.13268196 -16.6968287351 -5.81E-02 4 P_Mix/Diag. 0.40E+00 0.1 0.08368511 -16.7453047938 -4.85E-02 5 DIIS/Diag. 0.23E-01 0.1 0.05664396 -16.7798108189 -3.45E-02 6 DIIS/Diag. 0.79E-02 0.1 0.00399817 -16.8404744393 -6.07E-02 7 DIIS/Diag. 0.20E-01 0.1 0.00636151 -16.8403625923 1.12E-04 8 DIIS/Diag. 0.25E-02 0.1 0.00120944 -16.8405001239 -1.38E-04 9 DIIS/Diag. 0.54E-03 0.1 0.00025362 -16.8405018012 -1.68E-06 10 DIIS/Diag. 0.74E-04 0.1 0.00004254 -16.8405018647 -6.36E-08 11 DIIS/Diag. 0.87E-05 0.1 0.00000506 -16.8405018663 -1.54E-09 12 DIIS/Diag. 0.11E-05 0.1 0.00000072 -16.8405018663 -2.54E-11 13 DIIS/Diag. 0.35E-06 0.1 0.00000030 -16.8405018663 -8.14E-13 14 DIIS/Diag. 0.17E-06 0.1 0.00000006 -16.8405018663 -1.31E-13 *** SCF run converged in 14 steps *** Electronic density on regular grids: -7.9995062078 0.0004937922 Core density on regular grids: 8.0008955185 0.0008955185 Total charge density on r-space grids: 0.0013893107 Total charge density g-space grids: 0.0013893107 Overlap energy of the core charge distribution: 0.00000005897467 Self energy of the core charge distribution: -44.06755038100893 Core Hamiltonian energy: 12.84562900339550 Hartree energy: 18.32650391226860 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -3.94508445993377 Total energy: -16.84050186630392 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.417329 -0.417329 2 H 2 0.791336 0.208664 3 H 2 0.791336 0.208664 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.114 -1.114 2 H 2 1.000 0.442 0.558 3 H 2 1.000 0.442 0.558 Total Charge 0.003 !-----------------------------------------------------------------------------! MP2 section ----------- RI_INFO| RI metric: OVERLAP RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.14 MiB MEMORY_INFO| Compression factor: 2.48 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.14895e+12, checksum GPU: 3.69521e+11 checksum_diff: -7.79432e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-laplace-mp2-cubic-2/H2O_md_periodic.inp.out SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 1682 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 2565665 HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 5.46 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Number of periodic image cells considered: 93 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 1825 1 P_Mix/Diag. 0.40E+00 2.9 0.36372060 -16.6449234875 -1.66E+01 2 P_Mix/Diag. 0.40E+00 0.1 0.21567545 -16.6905947257 -4.57E-02 3 P_Mix/Diag. 0.40E+00 0.2 0.12999121 -16.7455631842 -5.50E-02 4 P_Mix/Diag. 0.40E+00 0.2 0.07951981 -16.7904358757 -4.49E-02 5 DIIS/Diag. 0.25E-01 0.1 0.06032266 -16.8221666222 -3.17E-02 6 DIIS/Diag. 0.78E-02 0.1 0.00509552 -16.8778797132 -5.57E-02 7 DIIS/Diag. 0.20E-01 0.2 0.00759493 -16.8777629724 1.17E-04 8 DIIS/Diag. 0.28E-02 0.1 0.00138846 -16.8779039007 -1.41E-04 9 DIIS/Diag. 0.54E-03 0.1 0.00027484 -16.8779058702 -1.97E-06 10 DIIS/Diag. 0.56E-04 0.1 0.00003284 -16.8779059329 -6.27E-08 11 DIIS/Diag. 0.74E-05 0.2 0.00000384 -16.8779059337 -8.01E-10 12 DIIS/Diag. 0.34E-06 0.2 0.00000023 -16.8779059337 -1.26E-11 13 DIIS/Diag. 0.88E-07 0.1 0.00000003 -16.8779059337 -6.39E-14 *** SCF run converged in 13 steps *** Electronic density on regular grids: -8.0000159905 -0.0000159905 Core density on regular grids: 8.0000042182 0.0000042182 Total charge density on r-space grids: -0.0000117723 Total charge density g-space grids: -0.0000117723 Overlap energy of the core charge distribution: 0.00000005897467 Self energy of the core charge distribution: -44.06755038100893 Core Hamiltonian energy: 12.98467071521928 Hartree energy: 18.14970142030409 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -3.94472774716219 Total energy: -16.87790593367308 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.428263 -0.428263 2 H 2 0.786373 0.213627 3 H 2 0.785364 0.214636 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.115 -1.115 2 H 2 1.000 0.441 0.559 3 H 2 1.000 0.441 0.559 Total Charge 0.002 !-----------------------------------------------------------------------------! MP2 section ----------- ERI_MME| Potential: Coulomb ERI_MME| Cutoff for ERIs [a.u.]: 300.0 ERI_MME| Number of terms in minimax approximation: 20 RI_INFO| RI metric: TRUNCATED COULOMB RI_INFO| Cutoff Radius [angstrom]: 1.50 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.09 MiB MEMORY_INFO| Compression factor: 3.73 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.14895e+12, checksum GPU: 3.69521e+11 checksum_diff: -7.79432e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-laplace-mp2-cubic-2/H2O_dh_admm.inp.out Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 1756 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 41301 HFX_MEM_INFO| Number of sph. ERI's calculated: 41301 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 41301 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 8.07 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 1878 1 OT DIIS 0.15E+00 4.0 0.01282667 -17.1292919739 -1.71E+01 2 OT DIIS 0.15E+00 0.3 0.00514917 -17.1308576575 -1.57E-03 3 OT DIIS 0.15E+00 0.2 0.00077771 -17.1311623618 -3.05E-04 4 OT DIIS 0.15E+00 0.3 0.00014547 -17.1311674598 -5.10E-06 5 OT DIIS 0.15E+00 0.3 0.00003651 -17.1311677122 -2.52E-07 6 OT DIIS 0.15E+00 0.2 0.00000431 -17.1311677299 -1.77E-08 7 OT DIIS 0.15E+00 0.2 0.00000043 -17.1311677302 -2.70E-10 8 OT DIIS 0.15E+00 0.2 0.00000012 -17.1311677302 -2.42E-12 9 OT DIIS 0.15E+00 0.3 0.00000002 -17.1311677302 -1.81E-13 *** SCF run converged in 9 steps *** Electronic density on regular grids: -7.9994943213 0.0005056787 Core density on regular grids: 8.0008955185 0.0008955185 Total charge density on r-space grids: 0.0014011971 Total charge density g-space grids: 0.0014011971 Overlap energy of the core charge distribution: 0.00000005897467 Self energy of the core charge distribution: -44.06755038100893 Core Hamiltonian energy: 12.89486743879613 Hartree energy: 18.27667198446329 Exchange-correlation energy: -2.47104453292160 Hartree-Fock Exchange energy: -1.76411229852371 Total energy: -17.13116773022016 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.458310 -0.458310 2 H 2 0.770845 0.229155 3 H 2 0.770845 0.229155 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.112 -1.112 2 H 2 1.000 0.443 0.557 3 H 2 1.000 0.443 0.557 Total Charge 0.003 !-----------------------------------------------------------------------------! MP2 section ----------- RI_INFO| RI metric: OVERLAP RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.14 MiB MEMORY_INFO| Compression factor: 2.48 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.1279e+12, checksum GPU: 3.62613e+11 checksum_diff: -7.65287e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-laplace-mp2-cubic-2/H2O_dh_meta.inp.out ******************************************************************************* 1 0.147148E-02 -0.421727317871 2 0.157098E-03 -0.421729551161 3 0.196245E-07 -0.421729576905 Energy components [Hartree] Total Energy :: -0.421729576905 Band Energy :: -0.187783985745 Kinetic Energy :: 0.476588596328 Potential Energy :: -0.898318173233 Virial (-V/T) :: 1.884892295272 Core Energy :: -0.480162322097 XC Energy :: -0.252039893580 Coulomb Energy :: 0.310472638772 Total Pseudopotential Energy :: -0.973405372468 Local Pseudopotential Energy :: -0.973405372468 Nonlocal Pseudopotential Energy :: 0.000000000000 Confinement :: 0.166544540437 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.187784 -5.109862 Total Electron Density at R=0: 0.222991 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 8 8.000 1.000 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 1.6 0.38320189 -16.7270791076 -1.67E+01 2 P_Mix/Diag. 0.40E+00 0.1 0.24583846 -16.7835960579 -5.65E-02 3 P_Mix/Diag. 0.40E+00 0.2 0.15125789 -16.8187034038 -3.51E-02 4 P_Mix/Diag. 0.40E+00 0.1 0.09307796 -16.8397778510 -2.11E-02 5 DIIS/Diag. 0.23E-02 0.1 0.05886469 -16.8524278682 -1.27E-02 6 DIIS/Diag. 0.16E-02 0.1 0.00489122 -16.8714325628 -1.90E-02 7 DIIS/Diag. 0.69E-02 0.2 0.00619435 -16.8714070930 2.55E-05 8 DIIS/Diag. 0.24E-03 0.4 0.00038947 -16.8714329446 -2.59E-05 9 DIIS/Diag. 0.25E-03 0.1 0.00020000 -16.8714325296 4.15E-07 10 DIIS/Diag. 0.24E-05 0.1 0.00000126 -16.8714327684 -2.39E-07 11 DIIS/Diag. 0.19E-05 0.2 0.00000067 -16.8714327667 1.68E-09 *** SCF run converged in 11 steps *** Electronic density on regular grids: -7.9994978776 0.0005021224 Core density on regular grids: 8.0006543775 0.0006543775 Total charge density on r-space grids: 0.0011564999 Total charge density g-space grids: 0.0011564999 Overlap energy of the core charge distribution: 0.00000006273741 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.89479700907238 Hartree energy: 18.54211995802938 Exchange-correlation energy: -3.96119479983643 Total energy: -16.87143276673491 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.357537 -0.357537 2 H 2 0.821233 0.178767 3 H 2 0.821230 0.178770 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.094 -1.094 2 H 2 1.000 0.452 0.548 3 H 2 1.000 0.452 0.548 Total Charge 0.003 !-----------------------------------------------------------------------------! MP2 section ----------- GPW_INFO| Density cutoff [a.u.]: 30.0 GPW_INFO| Relative density cutoff [a.u.]: 10.0 RI_INFO| RI metric: OVERLAP RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.14 MiB MEMORY_INFO| Compression factor: 2.48 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.14895e+12, checksum GPU: 3.69521e+11 checksum_diff: -7.79432e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-laplace-mp2-cubic-2/H2O_dh_stress.inp.out stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 1737 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 633363 HFX_MEM_INFO| Number of sph. ERI's calculated: 41159 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 41159 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 10.05 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Number of periodic image cells considered: 81 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 1859 1 OT DIIS 0.15E+00 4.6 0.52283842 -15.8636377618 -1.59E+01 2 OT DIIS 0.15E+00 0.3 0.20109349 -15.7879828293 7.57E-02 3 OT DIIS 0.15E+00 0.3 0.35084365 -16.3700089645 -5.82E-01 4 OT DIIS 0.15E+00 0.2 0.35248779 -16.6441227126 -2.74E-01 5 OT SD 0.15E+00 0.2 0.36302942 -16.6475272175 -3.40E-03 6 OT DIIS 0.15E+00 0.2 0.42310381 -15.8700559084 7.77E-01 7 OT DIIS 0.15E+00 0.2 0.27880049 -16.9074557965 -1.04E+00 8 OT DIIS 0.15E+00 0.2 0.16183367 -17.0297758195 -1.22E-01 9 OT DIIS 0.15E+00 0.2 0.07704854 -17.0698532221 -4.01E-02 10 OT DIIS 0.15E+00 0.2 0.09266999 -17.0699435443 -9.03E-05 11 OT DIIS 0.15E+00 0.2 0.02546968 -17.0903883241 -2.04E-02 12 OT DIIS 0.15E+00 0.2 0.04073709 -17.0899542938 4.34E-04 13 OT DIIS 0.15E+00 0.2 0.02148970 -17.0918067634 -1.85E-03 14 OT DIIS 0.15E+00 0.2 0.00255495 -17.0924907732 -6.84E-04 15 OT DIIS 0.15E+00 0.2 0.00057521 -17.0925039531 -1.32E-05 16 OT DIIS 0.15E+00 0.2 0.00006277 -17.0925049082 -9.55E-07 17 OT DIIS 0.15E+00 0.2 0.00001905 -17.0925049563 -4.80E-08 18 OT DIIS 0.15E+00 0.2 0.00000439 -17.0925049588 -2.50E-09 19 OT DIIS 0.15E+00 0.2 0.00000196 -17.0925049590 -2.15E-10 20 OT DIIS 0.15E+00 0.2 0.00000067 -17.0925049590 -4.94E-11 *** SCF run converged in 20 steps *** Electronic density on regular grids: -7.9991320403 0.0008679597 Core density on regular grids: 8.0012952735 0.0012952735 Total charge density on r-space grids: 0.0021632332 Total charge density g-space grids: 0.0021632332 Overlap energy of the core charge distribution: 0.00000005897467 Self energy of the core charge distribution: -44.06755038100893 Core Hamiltonian energy: 12.92466124049060 Hartree energy: 18.28245629452451 Exchange-correlation energy: -2.47508688007005 Hartree-Fock Exchange energy: -1.75698529193738 Total energy: -17.09250495902658 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.468124 -0.468124 2 H 2 0.765938 0.234062 3 H 2 0.765939 0.234061 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.112 -1.112 2 H 2 1.000 0.443 0.557 3 H 2 1.000 0.443 0.557 Total Charge 0.002 !-----------------------------------------------------------------------------! MP2 section ----------- GPW_INFO| Density cutoff [a.u.]: 40.0 GPW_INFO| Relative density cutoff [a.u.]: 12.5 RI_INFO| RI metric: OVERLAP RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.14 MiB MEMORY_INFO| Compression factor: 2.48 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.1279e+12, checksum GPU: 3.62613e+11 checksum_diff: -7.65287e+11 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2024-06-27_10-02-14/QS/regtest-ri-laplace-mp2-cubic-2/CH3_md.inp.out 3 3.500 0.857 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 1722 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 917286 HFX_MEM_INFO| Number of sph. ERI's calculated: 154591 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 154591 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 8.39 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 1968 1 P_Mix/Diag. 0.40E+00 3.8 0.18616297 -6.8660309376 -6.87E+00 2 P_Mix/Diag. 0.40E+00 0.1 0.12205922 -6.8951979133 -2.92E-02 3 P_Mix/Diag. 0.40E+00 0.1 0.08034473 -6.9697030026 -7.45E-02 4 DIIS/Diag. 0.24E-01 0.1 0.06843271 -7.0360343267 -6.63E-02 5 DIIS/Diag. 0.69E-02 0.1 0.00476902 -7.1708144829 -1.35E-01 6 DIIS/Diag. 0.11E-01 0.1 0.00562814 -7.1705507737 2.64E-04 7 DIIS/Diag. 0.57E-02 0.1 0.00705103 -7.1708686647 -3.18E-04 8 DIIS/Diag. 0.93E-03 0.1 0.00048924 -7.1710104763 -1.42E-04 9 DIIS/Diag. 0.51E-03 0.1 0.00045450 -7.1710129905 -2.51E-06 10 DIIS/Diag. 0.25E-03 0.1 0.00034415 -7.1710139397 -9.49E-07 11 DIIS/Diag. 0.52E-04 0.1 0.00003678 -7.1710141749 -2.35E-07 12 DIIS/Diag. 0.17E-04 0.4 0.00001065 -7.1710141805 -5.67E-09 13 DIIS/Diag. 0.10E-04 0.1 0.00001197 -7.1710141817 -1.18E-09 14 DIIS/Diag. 0.32E-05 0.1 0.00000348 -7.1710141822 -4.58E-10 15 DIIS/Diag. 0.17E-05 0.1 0.00000105 -7.1710141822 -4.71E-11 16 DIIS/Diag. 0.12E-05 0.2 0.00000122 -7.1710141822 -7.51E-12 17 DIIS/Diag. 0.50E-06 0.5 0.00000036 -7.1710141822 -3.54E-12 *** SCF run converged in 17 steps *** Electronic density on regular grids: -6.9999999915 0.0000000085 Core density on regular grids: 6.9999998109 -0.0000001891 Total charge density on r-space grids: -0.0000001806 Total charge density g-space grids: -0.0000001806 Overlap energy of the core charge distribution: 0.00000005822583 Self energy of the core charge distribution: -18.61251871142008 Core Hamiltonian energy: 5.47738153762864 Hartree energy: 8.49456429111318 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -2.53044135777927 Total energy: -7.17101418223170 Integrated absolute spin density : 1.1578955716 Ideal and single determinant S**2 : 0.750000 0.759876 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 C 1 2.739152 1.531471 -0.270623 1.207681 2 H 2 0.417362 0.494164 0.088474 -0.076802 3 H 2 0.421743 0.487182 0.091075 -0.065440 4 H 2 0.421743 0.487182 0.091075 -0.065440 # Total charge and spin 4.000000 3.000000 0.000000 1.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 C 1 4.000 3.193 2.148 1.045 -1.341 2 H 2 1.000 0.265 0.285 -0.020 0.450 3 H 2 1.000 0.269 0.283 -0.013 0.448 4 H 2 1.000 0.269 0.283 -0.013 0.448 Total Charge 0.005 !-----------------------------------------------------------------------------! MP2 section ----------- RI_INFO| RI metric: OVERLAP RI_INFO| Number of auxiliary basis functions: 97 GENERAL_INFO| Number of basis functions: 28 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 24 MEMORY_INFO| Memory for 3-center integrals (compressed): 0.24 MiB MEMORY_INFO| Compression factor: 2.47 Kernel validation failed for multiplication kernel 55x55x14 checksum CPU: 1.12819e+12, checksum GPU: 3.62672e+11 checksum_diff: -7.65513e+11 Runtime failure with code 1. ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=265.62, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=44.80, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=36.63, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=26.96, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=19.97, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=13.69, yerr=0.0 ----------------------------- Slow Tests ------------------------------- Duration threshold (2x 95th %ile): 53.93 sec Found 13 slow tests (3 suppressed): QS/regtest-stda-force-4/h2o_v01.inp ( 63.10 sec) QS/regtest-ec/2H2O_ecmao2.inp ( 60.18 sec) QS/regtest-pao-2/H2O_pao_fock.inp ( 82.70 sec) QS/regtest-pao-2/H2O_pao_gth.inp ( 82.67 sec) QS/regtest-pao-2/H2O_pao_rotinv_hybrid.inp ( 63.62 sec) QS/regtest-gpw-3/O2-UKS-OTdiag-relax_multip.inp ( 72.28 sec) QS/regtest-pao-1/H2_pao_exp.inp ( 77.82 sec) QS/regtest-pao-1/H2_pao_gth.inp ( 67.42 sec) SE/regtest-3-2/N3-rp_colvar.inp ( 83.88 sec) QS/regtest-gapw-1/CH3SH_xastpfh_overlap.inp ( 85.49 sec) SE/regtest-2-2/c2h5cl.inp ( 106.93 sec) QS/regtest-gapw-4/H2O_allnopaw.inp ( 93.12 sec) QS/regtest-nmr-6/no-gapw-1-replicated.inp ( 82.76 sec) ------------------------------- Summary -------------------------------- Number of FAILED tests 56 Number of WRONG tests 0 Number of CORRECT tests 3060 Total number of tests 3116 Summary: correct: 3060 / 3116; failed: 56; 75min Status: FAILED *************************** Testing ended ****************************** make[3]: *** [/opt/cp2k/Makefile:256: test] Error 1 make[2]: *** [/opt/cp2k/Makefile:151: test] Error 2 make[1]: *** [/opt/cp2k/Makefile:128: psmp] Error 2 make: *** [Makefile:123: test] Error 2 Removing intermediate container 7b81e2d46b60 ---> 52711be3911f Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in d618a3221193 Removing intermediate container d618a3221193 ---> 60c7ad332e0c Step 46/46 : ENTRYPOINT [] ---> Running in 55a1031becea Removing intermediate container 55a1031becea ---> 5a9e7d27de6f [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built 5a9e7d27de6f Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-cuda-pascal:pull-3506-merge Pushing new image... done. #################### Running Image cp2k-cuda-pascal #################### EndDate: 2024-06-27 11:20:17+00:00