StartDate: 2025-03-19 08:04:57+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 4136e1a5fc4a924b7e828cd5df0087a5087077c9 CommitTime: 2025-03-18 22:00:45 +0100 CommitAuthor: Hans Pabst CommitSubject: DBM: adjusted MPI-based memory allocation (#4085) #################### Building Image cp2k-fedora-psmp #################### Dockerfile: /tools/docker/Dockerfile.test_fedora-psmp Build-Path: / Build-Args: GIT_COMMIT_SHA=4136e1a5fc4a924b7e828cd5df0087a5087077c9 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 403.8MB Step 1/44 : FROM fedora:38 38: Pulling from library/fedora 633a2a041c85: Already exists Digest: sha256:b9ff6f23cceb5bde20bb1f79b492b98d71ef7a7ae518ca1b15b26661a11e6a94 Status: Downloaded newer image for fedora:38 ---> 0ca0fed353fb Step 2/44 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> ae8d353f9232 Step 3/44 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 731446661ad5 Step 4/44 : RUN ./install_requirements.sh fedora:38 ---> Using cache ---> d3a8f30992cd Step 5/44 : RUN mkdir scripts ---> Using cache ---> c6aad32137db Step 6/44 : 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 ---> 0a7021808f2b Step 7/44 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> ba941d17ee81 Step 8/44 : RUN ./install_cp2k_toolchain.sh --install-all --mpi-mode=mpich --with-dbcsr=no --with-gcc=system --dry-run ---> Using cache ---> eaf861095f7f Step 9/44 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> a5a4282ad8bd Step 10/44 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 31dc11df47de Step 11/44 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 145ea87e22eb Step 12/44 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 97d194ea7c01 Step 13/44 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> eb30e6cbd677 Step 14/44 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 9e494233662f Step 15/44 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> ee18f0d3b495 Step 16/44 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> ba3be0fadb85 Step 17/44 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 902f0249ae06 Step 18/44 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 81cdb0cd4662 Step 19/44 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> afe142db548e Step 20/44 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 3f081cd96df6 Step 21/44 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 1071e2009135 Step 22/44 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 6bb997cd96f1 Step 23/44 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> a60c6fd78b41 Step 24/44 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 4d4f2b1d424a Step 25/44 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> a96658788f77 Step 26/44 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in d2144db0fafa ==================== Installing pugixml ==================== wget --quiet https://www.cp2k.org/static/downloads/pugixml-1.14.tar.gz -O pugixml-1.14.tar.gz pugixml-1.14.tar.gz: OK Checksum of pugixml-1.14.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pugixml-1.14 Step pugixml took 7.00 seconds. ==================== Installing SpFFT ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.0.tar.gz -O SpFFT-1.1.0.tar.gz SpFFT-1.1.0.tar.gz: OK Checksum of SpFFT-1.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.0 Step spfft took 6.00 seconds. ==================== Installing SpLA ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz -O SpLA-1.6.1.tar.gz SpLA-1.6.1.tar.gz: OK Checksum of SpLA-1.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.6.1 Step spla took 6.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.6.1.tar.gz -O SIRIUS-7.6.1.tar.gz SIRIUS-7.6.1.tar.gz: OK Checksum of SIRIUS-7.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.6.1 patching file src/potential/xc_functional_base.hpp patching file cmake/sirius_cxxConfig.cmake.in Step sirius took 181.00 seconds. ==================== Installing DFTD4 ==================== wget --quiet https://www.cp2k.org/static/downloads/dftd4-3.7.0.tar.gz -O dftd4-3.7.0.tar.gz dftd4-3.7.0.tar.gz: OK Checksum of dftd4-3.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/dftd4-3.7.0 Step dftd4 took 11.00 seconds. ==================== Installing TREXIO ==================== Installing from scratch into /opt/cp2k-toolchain/install/trexio-2.5.0 wget --quiet https://www.cp2k.org/static/downloads/trexio-2.5.0.tar.gz -O trexio-2.5.0.tar.gz trexio-2.5.0.tar.gz: OK Checksum of trexio-2.5.0.tar.gz Ok Step trexio took 25.00 seconds. Removing intermediate container d2144db0fafa ---> a57b58e0fbf4 Step 27/44 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> cbb2b2b11ac1 Step 28/44 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 0ea6b69dac77 Step DBCSR took 0.00 seconds. Removing intermediate container 0ea6b69dac77 ---> 429074141970 Step 29/44 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> 2adf97a2c3e7 Step 30/44 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in ff620a513aaf ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_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 ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 32 ARCH=local VERSION="ssmp sdbg psmp pdbg" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for 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 ff620a513aaf ---> ca320c186b3f Step 31/44 : WORKDIR /opt/cp2k ---> Running in 795c0881e0aa Removing intermediate container 795c0881e0aa ---> 92c06ec7c0c4 Step 32/44 : COPY ./Makefile . ---> 93424bb26fed Step 33/44 : COPY ./src ./src ---> 2896c7e0c218 Step 34/44 : COPY ./exts ./exts ---> 41e0f1056420 Step 35/44 : COPY ./tools/build_utils ./tools/build_utils ---> df417d20c431 Step 36/44 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local.psmp ./arch/" ---> Running in 2336f44657e8 './arch/local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' Removing intermediate container 2336f44657e8 ---> 23bea29f8217 Step 37/44 : COPY ./data ./data ---> 47a628ae7f2e Step 38/44 : COPY ./tests ./tests ---> b671cbd670a4 Step 39/44 : COPY ./tools/regtesting ./tools/regtesting ---> eace02c85d6f Step 40/44 : ARG TESTOPTS="" ---> Running in 2d96694033a8 Removing intermediate container 2d96694033a8 ---> a136850e7d01 Step 41/44 : COPY ./tools/docker/scripts/test_regtest.sh ./ ---> 1afaeec3dbf2 Step 42/44 : RUN /bin/bash -o pipefail -c " TESTOPTS='${TESTOPTS}' ./test_regtest.sh 'local' 'psmp' |& tee report.log && rm -rf regtesting" ---> Running in affb2bb2c98b 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.psmp \ LIBDIR=/opt/cp2k/lib/local/psmp/exts/dbcsr \ OBJDIR=/opt/cp2k/obj/local/psmp/exts/dbcsr \ USE_ACCEL="" \ ACC="" \ ACCFLAGS="" 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 6.1.123+ x86_64 ldd (GNU libc) 2.37 --------------------------- 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 515244 515244 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- ARCH-file ------------------------------------ CC = /opt/cp2k-toolchain/install/mpich-4.2.3/bin/mpicc CXX = /opt/cp2k-toolchain/install/mpich-4.2.3/bin/mpicxx AR = ar -r FC = /opt/cp2k-toolchain/install/mpich-4.2.3/bin/mpifort LD = /opt/cp2k-toolchain/install/mpich-4.2.3/bin/mpifort # DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBGRPP -D__parallel -D__COSMA -D__ELPA -D__GSL -D__PLUMED2 -D__LIBTORCH -D__DEEPMD -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SMEAGOL -D__SPFFT -D__SPLA -D__SIRIUS -D__DFTD4 -D__TREXIO # 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 -march=native -mtune=native -O3 -funroll-loops $(PROFOPT) -I'/opt/cp2k-toolchain/install/mpich-4.2.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.28/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-7.0.0/include' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.6.6/include' -I'/opt/cp2k-toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/deepmd-kit-3.0.1/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I/opt/cp2k-toolchain/install/libsmeagol-1.2/include -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/sirius-7.6.1/include/sirius -I'/opt/cp2k-toolchain/install/dftd4-3.7.0/include' -I'/opt/cp2k-toolchain/install/dftd4-3.7.0/include/dftd4/GNU-13.2.1' -I'/opt/cp2k-toolchain/install/dftd4-3.7.0/include/mctc-lib/modules' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations $(DFLAGS) CXXFLAGS = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -mtune=native -I/opt/cp2k-toolchain/install/libtorch-1.12.1/include --std=c++14 $(DFLAGS) -Wno-deprecated-declarations FCFLAGS = -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native -O3 -funroll-loops $(PROFOPT) -I'/opt/cp2k-toolchain/install/mpich-4.2.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.28/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-7.0.0/include' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.6.6/include' -I'/opt/cp2k-toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/deepmd-kit-3.0.1/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I/opt/cp2k-toolchain/install/libsmeagol-1.2/include -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/sirius-7.6.1/include/sirius -I'/opt/cp2k-toolchain/install/dftd4-3.7.0/include' -I'/opt/cp2k-toolchain/install/dftd4-3.7.0/include/dftd4/GNU-13.2.1' -I'/opt/cp2k-toolchain/install/dftd4-3.7.0/include/mctc-lib/modules' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) -fallow-argument-mismatch # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-4.2.3/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/mpich-4.2.3/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.28/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/openblas-0.3.28/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-7.0.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/libxc-7.0.0/lib' -L'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/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/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/COSMA-2.6.6/lib' -L'/opt/cp2k-toolchain/install/elpa-2024.05.001/cpu/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/elpa-2024.05.001/cpu/lib' -L'/opt/cp2k-toolchain/install/gsl-2.8/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/gsl-2.8/lib' -L'/opt/cp2k-toolchain/install/plumed-2.9.2/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/plumed-2.9.2/lib' -L'/opt/cp2k-toolchain/install/libtorch-1.12.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libtorch-1.12.1/lib' -L'/opt/cp2k-toolchain/install/deepmd-kit-3.0.1/lib' -Wl,--no-as-needed -ldeepmd_c -Wl,-rpath='/opt/cp2k-toolchain/install/deepmd-kit-3.0.1/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.14.5/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/hdf5-1.14.5/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-2.5.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/spglib-2.5.0/lib' -L'/opt/cp2k-toolchain/install/libvori-220621/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/libvori-220621/lib' -L/opt/cp2k-toolchain/install/libsmeagol-1.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/libsmeagol-1.2/lib -L'/opt/cp2k-toolchain/install/pugixml-1.14/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/pugixml-1.14/lib' -L'/opt/cp2k-toolchain/install/SpFFT-1.1.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/SpFFT-1.1.0/lib' -L'/opt/cp2k-toolchain/install/SpLA-1.6.1/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/SpLA-1.6.1/lib' -L'/opt/cp2k-toolchain/install/sirius-7.6.1/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/sirius-7.6.1/lib' -L'/opt/cp2k-toolchain/install/dftd4-3.7.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/dftd4-3.7.0/lib' -L'/opt/cp2k-toolchain/install/trexio-2.5.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/trexio-2.5.0/lib' LDFLAGS_C = LIBS = -l:libtrexio.a -ldftd4 -lmstore -lmulticharge -lmctc-lib -lsirius -lsirius_cxx -lspla -lspfft -lpugixml -l:libsmeagol.a -lsymspg -lvdwxc -l:libhdf5_fortran.a -l:libhdf5_f90cstub.a -l:libhdf5.a -lz -l:libplumed.a -ldl -lstdc++ -lz -ldl -lgsl -lelpa_openmp -lcosma_prefixed_pxgemm -lcosma -lcosta -lscalapack -lxsmmf -lxsmmext -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpifort -lmpicxx -lmpi -l:libopenblas.a -lc10 -ltorch_cpu -ltorch -ldeepmd_c -lstdc++ -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available =========== FC (psmp) =========== /opt/cp2k-toolchain/install/mpich-4.2.3/bin/mpifort --version GNU Fortran (GCC) 13.2.1 20240316 (Red Hat 13.2.1-7) Copyright (C) 2023 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (psmp) =========== /opt/cp2k-toolchain/install/mpich-4.2.3/bin/mpicc --version gcc (GCC) 13.2.1 20240316 (Red Hat 13.2.1-7) Copyright (C) 2023 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (psmp) =========== ar V GNU ar version 2.39-16.fc38 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 4.4.1 Built for x86_64-redhat-linux-gnu Copyright (C) 1988-2023 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 3.11.8 ----------------------- External Modules --------------------------------- WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available DBCSR Version: 2.8.0 (2024-12-11) ---------------------------- 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: 0 Workers: 8 Timeout [s]: 400 Work base dir: /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24 MPI exec: mpiexec -n {N} --bind-to none Smoke test: False Valgrind: False Keepalive: False Flag slow: False Debug: False Binary dir: /opt/cp2k/exe/local VERSION: psmp Flags: omp,libint,fftw3,libxc,libgrpp,elpa,parallel,scalapack,cosma,deepmd,xsmm,plumed2,spglib,libdftd4,sirius,libvori,libbqb,libtorch,libvdwxc,hdf5,trexio,libsmeagol ------------------------------------------------------------------------ Copying test files ... done Skipping TMC/regtest_ana_on_the_fly 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 QS/regtest-dlaf-2 because its requirements are not satisfied. Skipping QS/regtest-pexsi because its requirements are not satisfied. Skipping Fist/regtest-quip because its requirements are not satisfied. Launched 381 test directories and 8 worker... >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 0.23 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/UNIT/memory_utilities_unittest (1 of 381) done in 0.23 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 0.29 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/UNIT/parallel_rng_types_unittest (2 of 381) done in 0.29 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/UNIT/dbt_tas_unittest dbt_tas_unittest - OK ( 0.46 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/UNIT/dbt_tas_unittest (3 of 381) done in 0.46 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/UNIT/grid_unittest grid_unittest - OK ( 0.56 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/UNIT/grid_unittest (4 of 381) done in 0.56 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 0.61 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/UNIT/libcp2k_unittest (5 of 381) done in 0.61 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/UNIT/dbt_unittest dbt_unittest - OK ( 1.39 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/UNIT/dbt_unittest (6 of 381) done in 1.39 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/UNIT/nequip_unittest nequip_unittest - OK ( 2.61 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/UNIT/nequip_unittest (7 of 381) done in 2.61 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-double-hybrid-stress-laplace H2O_br89_mp2_an.inp 255477.0957 OK ( 1.63 sec) CH3_br89_mp2_an.inp -20343.56614 OK ( 2.17 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-double-hybrid-stress-laplace (8 of 381) done in 3.80 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-rpa-sigma RPA_SIGMA_H2O_clenshaw.inp -17.19226814 OK ( 2.73 sec) RPA_SIGMA_H2O_minimax.inp -17.18984039 OK ( 2.80 sec) RPA_SIGMA_H_minimax.inp -0.5150377917 OK ( 1.71 sec) RPA_SIGMA_H_clenshaw.inp -0.5150909069 OK ( 1.65 sec) RPA_SIGMA_H2O_minimax_NUM_INTEG_GROUPS.inp -17.18984039 OK ( 2.87 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-rpa-sigma (9 of 381) done in 11.77 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/xTB/regtest-gfn0 ch2o_1.inp -6.465180115 OK ( 0.57 sec) ch2o_2.inp - OK ( 0.80 sec) ch2o_3.inp -6.465397793 OK ( 0.69 sec) ch2o_4.inp - OK ( 1.22 sec) ch2o_5.inp - OK ( 0.82 sec) ch2o_6.inp - OK ( 0.93 sec) ch2o_7.inp - OK ( 1.10 sec) ch2o_8.inp - OK ( 1.15 sec) ch2o_9.inp - OK ( 0.96 sec) si_kp.inp - OK ( 6.78 sec) si_smear.inp - OK ( 3.24 sec) SiC_virial.inp - OK ( 1.53 sec) SiC-stress.inp - OK ( 3.16 sec) ch2o_eeq.inp -7.844987821 OK ( 1.07 sec) ch2o_eloc.inp - OK ( 0.84 sec) ch2o_eper.inp - OK ( 0.91 sec) ch2o_ls1.inp -6.465159721 OK ( 0.66 sec) ch2o_ls2.inp - OK ( 1.56 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/xTB/regtest-gfn0 (10 of 381) done in 27.97 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/xTB/regtest-gfn0-d ch2o_t01.inp - OK ( 0.66 sec) ch2o_t02.inp - OK ( 0.60 sec) ch2o_t03.inp - OK ( 0.92 sec) ch2o_t04.inp - OK ( 0.87 sec) ch2o_t05.inp - OK ( 0.89 sec) ch2o_t06.inp - OK ( 0.84 sec) ch2o_t07.inp - OK ( 0.98 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/xTB/regtest-gfn0-d (11 of 381) done in 5.75 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/ATOM/regtest-1 Ac.inp -24338.79103 OK ( 0.60 sec) Ag.inp -5315.691187 OK ( 0.74 sec) Al.inp -242.8152325 OK ( 0.62 sec) Am.inp -30427.7928 OK ( 0.74 sec) Ar.inp -526.6944468 OK ( 0.67 sec) As.inp -2260.822277 OK ( 0.71 sec) At.inp -21838.16713 OK ( 0.64 sec) Au.inp -19017.20379 OK ( 0.57 sec) Ba.inp -8135.267023 OK ( 0.61 sec) Be.inp -12.02866675 OK ( 0.57 sec) Bi.inp -21538.49206 OK ( 0.74 sec) B.inp -24.64299612 OK ( 0.66 sec) Bk.inp -29092.10294 OK ( 0.62 sec) Br.inp -2573.230345 OK ( 0.54 sec) Ca.inp -36.62434872 OK ( 0.56 sec) Cd.inp -4755.162251 OK ( 0.62 sec) Ce.inp -7580.953296 OK ( 0.68 sec) Cf.inp -32945.089 OK ( 0.66 sec) C.inp -37.80045348 OK ( 0.64 sec) Cl.inp -12.014422 OK ( 0.57 sec) Cm.inp -32145.5875 OK ( 0.60 sec) Co.inp -1380.064009 OK ( 0.64 sec) Cr.inp -1048.280115 OK ( 0.76 sec) Cs.inp -7783.852859 OK ( 0.66 sec) Cu.inp -1660.94758 OK ( 0.67 sec) Dy.inp -12424.35925 OK ( 0.67 sec) Er.inp -13365.37635 OK ( 0.65 sec) Es.inp -28975.41815 OK ( 0.56 sec) Eu.inp -11038.90094 OK ( 0.71 sec) Fe.inp -1269.185907 OK ( 0.67 sec) F.inp -24.15593024 OK ( 0.68 sec) Fm.inp -31274.34582 OK ( 0.64 sec) Fr.inp -24256.5335 OK ( 0.64 sec) Ga.inp -141.3051365 OK ( 0.66 sec) Gd.inp -10382.68767 OK ( 0.64 sec) Ge.inp -2076.605271 OK ( 0.74 sec) He.inp -2.855160426 OK ( 0.61 sec) Hf.inp -14315.15786 OK ( 0.62 sec) Hg.inp -18489.96942 OK ( 0.78 sec) H.inp -0.4576486485 OK ( 0.56 sec) Ho.inp -12061.46364 OK ( 0.63 sec) I.inp -6277.337938 OK ( 0.64 sec) In.inp -5742.002592 OK ( 0.74 sec) Ir.inp -16809.39285 OK ( 0.77 sec) K.inp -599.8947678 OK ( 0.64 sec) Kr.inp -1202.23854 OK ( 0.56 sec) La.inp -8907.178393 OK ( 0.60 sec) Li.inp -7.448964316 OK ( 0.66 sec) Lr.inp -33560.76145 OK ( 0.62 sec) Lu.inp -13847.75484 OK ( 0.71 sec) Md.inp -32034.92039 OK ( 0.63 sec) Mg.inp -199.838236 OK ( 0.53 sec) Mn.inp -1148.426746 OK ( 0.65 sec) Mo.inp -7.280764062 OK ( 0.62 sec) Na.inp -162.1643619 OK ( 0.75 sec) Nb.inp -3788.706945 OK ( 0.69 sec) Nd.inp -9285.360557 OK ( 0.67 sec) Ne.inp -128.7412924 OK ( 0.71 sec) Ni.inp -1507.584369 OK ( 0.70 sec) N.inp -54.32439274 OK ( 0.56 sec) No.inp -32781.06299 OK ( 0.60 sec) Np.inp -26324.22702 OK ( 0.64 sec) O.inp -74.91645222 OK ( 0.61 sec) Os.inp -16293.59374 OK ( 0.68 sec) Pa.inp -25009.63765 OK ( 0.66 sec) Pb.inp -19523.62004 OK ( 0.70 sec) Pd.inp -4937.941494 OK ( 0.74 sec) P.inp -341.0254221 OK ( 0.76 sec) Pm.inp -9651.249736 OK ( 0.69 sec) Po.inp -20670.5023 OK ( 0.69 sec) Pr.inp -8895.9693 OK ( 0.59 sec) Pt.inp -16995.85582 OK ( 0.64 sec) Pu.inp -27028.45989 OK ( 0.71 sec) Ra.inp -14723.1044 OK ( 0.55 sec) Rb.inp -2936.319637 OK ( 0.68 sec) Re.inp -15779.78313 OK ( 0.65 sec) Rh.inp -4682.99153 OK ( 0.62 sec) Rn.inp -21819.77638 OK ( 0.79 sec) Ru.inp -4438.88236 OK ( 0.64 sec) Sb.inp -6310.230408 OK ( 0.65 sec) Sc.inp -758.6652874 OK ( 0.68 sec) Se.inp -2401.12096 OK ( 0.72 sec) Si.inp -289.360567 OK ( 0.70 sec) S.inp -398.0932977 OK ( 0.62 sec) Sm.inp -10038.12256 OK ( 0.74 sec) Sn.inp -6019.814832 OK ( 0.69 sec) Sr.inp -3129.388219 OK ( 0.59 sec) Ta.inp -14795.4749 OK ( 0.62 sec) Tb.inp -11229.64912 OK ( 0.58 sec) Tc.inp -4206.714144 OK ( 0.60 sec) Te.inp -6614.277191 OK ( 0.71 sec) Th.inp -24362.66531 OK ( 0.67 sec) Ti.inp -849.0698698 OK ( 0.74 sec) Tl.inp -18964.98039 OK ( 0.63 sec) Tm.inp -12943.67323 OK ( 0.70 sec) U.inp -25598.13038 OK ( 0.79 sec) V.inp -941.6606751 OK ( 0.57 sec) W.inp -15283.01803 OK ( 0.67 sec) Xe.inp -5307.534782 OK ( 0.67 sec) Yb.inp -13395.79405 OK ( 0.57 sec) Y.inp -3333.557346 OK ( 0.56 sec) Zn.inp -1699.535304 OK ( 0.55 sec) Zr.inp -3536.662608 OK ( 0.60 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/ATOM/regtest-1 (12 of 381) done in 67.26 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gpw-4 H2O-5.inp -17.14546536 OK ( 0.95 sec) H2O-6.inp -17.14603642 OK ( 0.75 sec) H2-geo-1.inp -0.5853180852 OK ( 0.92 sec) H2-geo-2.inp -1.123652437 OK ( 1.34 sec) H2-geo-3.inp -1.123645498 OK ( 1.26 sec) H2-geo-4.inp -1.091085736 OK ( 2.49 sec) H2-geo-5.inp -1.151548651 OK ( 5.89 sec) Cu.inp -64.51883503 OK ( 0.93 sec) H2O-debug-1.inp -8.120845918 OK ( 1.57 sec) H2O-debug-2.inp -16.00183627 OK ( 1.01 sec) H2O-debug-3.inp -15.74262975 OK ( 0.98 sec) H2O-debug-4.inp -15.74262975 OK ( 1.11 sec) H2O-debug-5.inp -0.5351298661 OK ( 2.76 sec) H2O-debug-6.inp -0.5351259941 OK ( 4.75 sec) H2O-debug-7.inp -34.0112205 OK ( 4.16 sec) H2O-debug-8.inp -0.4829712308 OK ( 2.92 sec) C2H4-meta.inp -14.34735861 OK ( 0.99 sec) test-pdb.inp -115.7799696 OK ( 1.60 sec) H2O+SC.inp - OK ( 1.29 sec) spin_restraint.inp -4.638688025 OK ( 1.68 sec) H2O-meta_g.inp -17.16168354 OK ( 2.24 sec) H2O-meta_hydro.inp -77.65379786 OK ( 1.83 sec) H2O-7.inp -17.14737299 OK ( 1.13 sec) H2O_wavelet_free.inp -16.59417145 OK ( 0.96 sec) H2O_wavelet_free2.inp -16.58217277 OK ( 1.14 sec) H2O_wavelet_XZ.inp -16.58705135 OK ( 0.90 sec) NO2-EFG-1.inp 0.289520635 OK ( 0.89 sec) H2O-8.inp -16.99998002 OK ( 0.91 sec) H2O-9.inp -17.16151289 OK ( 3.08 sec) H.inp -0.4034550831 OK ( 0.91 sec) basis_none_1.inp -17.10569679 OK ( 2.94 sec) basis_none_2.inp -17.11076727 OK ( 1.71 sec) cell-1.inp -21.04955836 OK ( 0.92 sec) cell-2.inp -21.04965587 OK ( 0.88 sec) He3_multi_ddapc.inp -7.334966944 OK ( 1.17 sec) N.inp -9.66927782 OK ( 0.82 sec) N_notfixedMM.inp -9.660800479 OK ( 0.86 sec) h2o-otdiag.inp -17.09951347 OK ( 1.89 sec) h2o-diag.inp -16.10105776 OK ( 0.71 sec) h2o-diag-sub.inp -17.10796281 OK ( 0.98 sec) h2o-otdiag-lsd.inp -12.43939517 OK ( 1.88 sec) H2O-extpot.inp -17.14000272 OK ( 1.51 sec) H-extpot.inp 0.3675831492 OK ( 0.75 sec) H2O-analytic_vee.inp -17.16508983 OK ( 1.87 sec) H2O-read_cube.inp -17.16506959 OK ( 1.71 sec) 2H2O_meta_welltemp.inp -34.16302155 OK ( 1.75 sec) ND3_meta_welltemp.inp -11.80921592 OK ( 1.20 sec) H2O-gapw.inp -17.13880432 OK ( 1.16 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gpw-4 (13 of 381) done in 78.08 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-debug-5 h2o_dip12.inp 0.1975508922 OK ( 1.86 sec) h2o_dip13.inp 0.1490383186 OK ( 2.19 sec) h2o_dip13b.inp 0.1516718316 OK ( 3.11 sec) h2o_dip13c.inp 0.1686271948 OK ( 3.31 sec) h2o_dip14.inp 0.815745823 OK ( 4.01 sec) h2o_dip15.inp 0.1769969798 OK ( 3.11 sec) h2o_dip15b.inp 0.1532607085 OK ( 2.84 sec) h2o_dip16.inp 0.1571280933 OK ( 2.30 sec) h2o_dip16b.inp 0.1312796511 OK ( 3.07 sec) h2o_dip17.inp 0.1057790503 OK ( 3.13 sec) h2o_dip18.inp 0.1642328389 OK ( 2.83 sec) h2o_dip19.inp 0.1320112225 OK ( 4.72 sec) h2o_dip20.inp 0.2606203972 OK ( 2.39 sec) h2o_dip21.inp 0.176823912 OK ( 1.97 sec) h2o_dip22.inp 0.1352091642 OK ( 3.05 sec) h2o_dip23.inp 0.2926687791 OK ( 2.35 sec) h2o_dip24.inp 0.1434277946 OK ( 3.02 sec) h2o_dip25.inp 0.1490383186 OK ( 2.12 sec) h2o_dip26.inp 0.8571829439 OK ( 5.87 sec) h2o_dip27.inp 0.8535842331 OK ( 4.98 sec) h2o_dip28.inp 0.8448106301 OK ( 5.74 sec) h2o_dip32.inp 0.7482232589 OK ( 3.87 sec) h2o_dip35.inp 0.1522249946 OK ( 2.73 sec) h2o_dip36.inp 0.1522250782 OK ( 4.18 sec) h2o_dip37.inp 0.1477315733 OK ( 4.58 sec) h2o_dip38.inp -0.1578915708 OK ( 9.82 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-debug-5 (14 of 381) done in 93.14 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/xTB/regtest-gfn0-m1 Ag2.inp -8.631263715 OK ( 0.60 sec) AgCl.inp -8.656105615 OK ( 0.54 sec) Al2O3.inp -12.29539878 OK ( 0.62 sec) Al2S3.inp -12.5374185 OK ( 0.58 sec) AlCl3.inp -14.2835809 OK ( 0.58 sec) AlF3.inp -13.06788596 OK ( 0.66 sec) AlH3.inp -3.106412075 OK ( 0.56 sec) AlN.inp -4.141534847 OK ( 0.56 sec) As4.inp -9.880813017 OK ( 0.63 sec) As4S4.inp -22.87205746 OK ( 0.59 sec) AsCl3.inp -15.43580398 OK ( 0.59 sec) AsCl6-.inp -29.81804828 OK ( 0.62 sec) AsH3.inp -4.126678762 OK ( 0.67 sec) Au2.inp -9.655921646 OK ( 0.66 sec) Au3-.inp -16.0688074 OK ( 0.61 sec) AuCl.inp -9.158110105 OK ( 0.58 sec) AuCl3.inp -17.72438631 OK ( 0.59 sec) B2H6.inp -5.980523221 OK ( 0.60 sec) B3N3H6.inp -16.38964391 OK ( 0.64 sec) B4H4.inp -7.188707801 OK ( 0.65 sec) BaF.inp -4.43964478 OK ( 0.62 sec) BaF2.inp -8.500688056 OK ( 0.53 sec) BaH2.inp -1.779303536 OK ( 0.57 sec) BaO.inp -3.948400164 OK ( 0.64 sec) BaS.inp -4.014587342 OK ( 0.56 sec) Be2F4.inp -17.35783996 OK ( 0.60 sec) Be2H4.inp -4.020034711 OK ( 0.55 sec) Be4.inp -3.044968672 OK ( 0.57 sec) BeC2H6.inp -8.345348532 OK ( 0.68 sec) BeF2O2H4.inp -17.40541152 OK ( 0.58 sec) BeH2.inp -1.982493715 OK ( 0.58 sec) BeS.inp -4.064521786 OK ( 0.63 sec) BF3.inp -13.08398342 OK ( 0.60 sec) BH3.inp -2.991981911 OK ( 0.58 sec) BH3CO.inp -8.393510447 OK ( 0.60 sec) BH3NH3.inp -7.612903827 OK ( 0.61 sec) BiCl6-.inp -29.88025576 OK ( 0.62 sec) BiF.inp -6.319637756 OK ( 0.63 sec) BiF3.inp -14.22808929 OK ( 0.60 sec) BiH3.inp -4.310727187 OK ( 0.54 sec) BiO2.inp -8.976030369 OK ( 0.57 sec) Br2.inp -7.305471219 OK ( 0.58 sec) BrCl.inp -7.933305517 OK ( 0.57 sec) BrO4-.inp -18.1438955 OK ( 0.66 sec) C2H2.inp -5.277118305 OK ( 0.61 sec) C2H3N.inp -8.708577737 OK ( 0.54 sec) C2H4.inp -6.423890202 OK ( 0.61 sec) C2H6.inp -7.582009082 OK ( 0.63 sec) C4H4.inp -10.46894372 OK ( 0.58 sec) C6H6.inp -15.95636304 OK ( 0.61 sec) CaCl2.inp -9.385169245 OK ( 0.59 sec) CaF2.inp -8.491955648 OK ( 0.53 sec) CaH2.inp -1.807855056 OK ( 0.62 sec) CdF2.inp -8.668661447 OK ( 0.62 sec) CdMe2.inp -8.400756962 OK ( 0.55 sec) CF4.inp -17.58734142 OK ( 0.60 sec) CH2O.inp -6.465899467 OK ( 0.59 sec) CH2O2.inp -9.656800664 OK ( 0.55 sec) CH3N.inp -6.689209711 OK ( 0.61 sec) CH3OH.inp -7.59482975 OK ( 0.59 sec) CH4.inp -4.357850871 OK ( 0.56 sec) Cl2.inp -8.551100291 OK ( 0.62 sec) ClF.inp -8.095206533 OK ( 0.58 sec) ClF3.inp -15.7987664 OK ( 0.55 sec) CO.inp -5.345596051 OK ( 0.61 sec) CO2.inp -8.690387504 OK ( 0.57 sec) CoCl3.inp -16.59410031 OK ( 0.55 sec) CoF2.inp -11.54744324 OK ( 0.58 sec) CoF3.inp -15.40794823 OK ( 0.59 sec) CrCl3.inp -15.13271028 OK ( 0.58 sec) CrCO6.inp -34.5761695 OK ( 0.55 sec) CrF3.inp -14.00451624 OK ( 0.57 sec) CrO3.inp -12.14640481 OK ( 0.59 sec) CS2.inp -8.592940346 OK ( 0.61 sec) CsF.inp -4.419960884 OK ( 0.55 sec) CsH.inp -1.063894629 OK ( 0.55 sec) CsO.inp -3.73767445 OK ( 0.58 sec) Cu2.inp -9.04996647 OK ( 0.55 sec) Cu2O.inp -12.32438778 OK ( 0.57 sec) Cu2S.inp -12.4221824 OK ( 0.57 sec) CuCl.inp -8.869718148 OK ( 0.55 sec) CuCN.inp -9.578391375 OK ( 0.58 sec) CuF.inp -8.449431919 OK ( 0.55 sec) CuH.inp -5.132478991 OK ( 0.55 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/xTB/regtest-gfn0-m1 (15 of 381) done in 49.54 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 1.12 sec) H2O_pao_exp.inp -17.20270083 OK ( 5.12 sec) H2O_pao_fock.inp -17.20270081 OK ( 11.07 sec) H2O_pao_rotinv.inp -17.20269213 OK ( 25.76 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 0.88 sec) H2O_pao_gth.inp -17.20268475 OK ( 11.79 sec) H2O_pao_equi.inp -17.20270084 OK ( 5.39 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 0.91 sec) H2O_pao_exp_cluster_MD.inp -17.20232034 OK ( 10.00 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 2.50 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 3.68 sec) H2O_pao_rotinv_hybrid.inp -17.20269408 OK ( 9.16 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 1.48 sec) H2O_pao_equi_hybrid.inp -17.20270083 OK ( 2.31 sec) H2O_ref2.inp -17.20282238 OK ( 1.04 sec) H2O_pao_rotinv_restart.inp -17.20281135 OK ( 1.10 sec) H2O_pao_check_grad.inp - OK ( 5.76 sec) H2O_pao_mixing.inp -17.20469795 OK ( 5.51 sec) H2O_pao_minimal.inp -17.14003123 OK ( 1.14 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-pao-2 (16 of 381) done in 105.70 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-tddfpt-4 test01.inp 0.976371 OK ( 2.31 sec) test02.inp 1.02132 OK ( 4.24 sec) test03.inp 1.02132 OK ( 4.43 sec) test04.inp 1.02641 OK ( 5.97 sec) test05.inp 1.01974 OK ( 5.29 sec) test06.inp 1.02171 OK ( 6.80 sec) test07.inp 1.01792 OK ( 5.03 sec) test08.inp 1.0312 OK ( 5.70 sec) test09.inp 1.01371 OK ( 6.09 sec) test10.inp 0.997064 OK ( 4.72 sec) test11.inp 1.05541 OK ( 6.00 sec) test12.inp 1.05058 OK ( 4.63 sec) test13.inp 1.05541 OK ( 4.09 sec) test14.inp 1.05058 OK ( 3.39 sec) test15.inp 1.09231 OK ( 6.18 sec) test16.inp 1.06367 OK ( 4.88 sec) test17.inp 1.70669 OK ( 3.28 sec) test18.inp 1.6967 OK ( 3.55 sec) test19.inp 1.21034 OK ( 4.02 sec) test20.inp 1.20983 OK ( 3.48 sec) test21.inp 1.05522 OK ( 4.45 sec) test22.inp 1.09138 OK ( 5.13 sec) test23.inp 1.09296 OK ( 4.53 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-tddfpt-4 (17 of 381) done in 108.21 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.18917903 OK ( 5.57 sec) h2o_f22.inp -17.20665852 OK ( 5.96 sec) h2o_f23.inp -16.71305486 OK ( 7.52 sec) h2o_f24.inp -17.20659625 OK ( 8.79 sec) h2o_f26.inp -16.75786294 OK ( 6.63 sec) h2o_f27.inp -16.75663935 OK ( 8.58 sec) h2o_f28.inp -16.74272726 OK ( 6.35 sec) h2o_f29.inp -17.20900691 OK ( 5.20 sec) h2o_f30.inp -17.20340628 OK ( 8.19 sec) h2o_f31.inp -17.21362922 OK ( 7.78 sec) h2o_f32.inp -17.21067863 OK ( 7.11 sec) h2o_f33.inp -16.77947056 WRONG RESULT ( 7.51 sec) h2o_f34.inp - RUNTIME FAIL ( 8.33 sec) h2o_f35.inp - RUNTIME FAIL ( 7.95 sec) h2o_f36.inp -16.6827279 OK ( 6.75 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-tddfpt-force-3 (18 of 381) done in 108.21 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/xTB/regtest-gfn0-m2 F2.inp -7.632635018 OK ( 0.63 sec) FeCO5.inp -30.21332664 OK ( 0.64 sec) FeF2.inp -10.8998279 OK ( 0.58 sec) FeF3.inp -14.93281772 OK ( 0.56 sec) FeO.inp -6.353508318 OK ( 0.62 sec) Ferrocen.inp -29.90096908 OK ( 0.64 sec) GaCl.inp -5.511320847 OK ( 0.60 sec) GaCl3.inp -14.19720564 OK ( 0.61 sec) GaF.inp -5.104905001 OK ( 0.56 sec) GaF2.inp -8.993759412 OK ( 0.58 sec) GaH3.inp -2.972103902 OK ( 0.63 sec) GaO.inp -4.420472481 OK ( 0.58 sec) GeCl4.inp -19.3069569 OK ( 0.56 sec) GeF3.inp -13.61805273 OK ( 0.59 sec) GeF4.inp -17.5502147 OK ( 0.56 sec) GeH4.inp -4.345057439 OK ( 0.55 sec) GeO.inp -5.249916206 OK ( 0.61 sec) GeO2.inp -8.469995747 OK ( 0.56 sec) H2.inp -1.150083293 OK ( 0.55 sec) H2CO3.inp -13.04513493 OK ( 0.61 sec) H2O.inp -4.365738496 OK ( 0.56 sec) H2O2.inp -7.564973739 OK ( 0.56 sec) H2SO4.inp -17.37065108 OK ( 0.66 sec) H3PO4.inp -17.16479871 OK ( 0.57 sec) HBr.inp -4.210688744 OK ( 0.54 sec) HCBr3.inp -13.60199938 OK ( 0.62 sec) HCl.inp -4.842721013 OK ( 0.54 sec) HCN.inp -5.576306015 OK ( 0.57 sec) HCP.inp -5.004362846 OK ( 0.58 sec) HF.inp -4.418713621 OK ( 0.55 sec) HfF.inp -5.421926257 OK ( 0.58 sec) HfF3.inp -13.58764143 OK ( 0.60 sec) HfO.inp -4.808601009 OK ( 0.56 sec) HfO2.inp -8.203605108 OK ( 0.60 sec) Hg2Cl2.inp -10.41691958 OK ( 0.58 sec) HgF2.inp -8.640637525 OK ( 0.57 sec) HgMe2.inp -8.408637383 OK ( 0.58 sec) HNC.inp -5.55091594 OK ( 0.57 sec) HNO.inp -6.65546885 OK ( 0.52 sec) HNO2.inp -9.952371505 OK ( 0.56 sec) HNO3.inp -13.23462329 OK ( 0.57 sec) HSH.inp -4.370927596 OK ( 0.57 sec) HSSH.inp -7.628180053 OK ( 0.57 sec) I2.inp -7.030125855 OK ( 0.57 sec) ICl.inp -7.796551323 OK ( 0.57 sec) IH.inp -4.068709464 OK ( 0.58 sec) InCl.inp -5.623225027 OK ( 0.57 sec) InCl3.inp -14.23500389 OK ( 0.58 sec) InH.inp -1.86862794 OK ( 0.52 sec) InH3.inp -2.987994043 OK ( 0.60 sec) InO.inp -4.489317756 OK ( 0.61 sec) IO4-.inp -17.97216477 OK ( 0.57 sec) IrF6.inp -27.27466199 OK ( 0.58 sec) K2S.inp -4.187998134 OK ( 0.61 sec) K3P.inp -3.495781175 OK ( 0.57 sec) KBr.inp -4.126324824 OK ( 0.57 sec) KCl.inp -4.740300823 OK ( 0.59 sec) KF.inp -4.358522443 OK ( 0.54 sec) KH.inp -1.021189465 OK ( 0.59 sec) KI.inp -3.988171031 OK ( 0.55 sec) Li2.inp -0.6815922908 OK ( 0.56 sec) Li2O.inp -4.100563703 OK ( 0.58 sec) Li4C4H12.inp -16.78230316 OK ( 0.59 sec) Li4Cl4.inp -18.91826584 OK ( 0.55 sec) Li4H4.inp -4.261695094 OK ( 0.53 sec) Li8.inp -3.34760755 OK ( 0.52 sec) LiBH4.inp -4.039030652 OK ( 0.56 sec) LiCl.inp -4.72398896 OK ( 0.61 sec) LiF.inp -4.384140977 OK ( 0.56 sec) LiH.inp -0.9940179145 OK ( 0.54 sec) LiSLi.inp -4.152473589 OK ( 0.63 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/xTB/regtest-gfn0-m2 (19 of 381) done in 40.99 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-tddfpt-force-gapw h2o_f01.inp 0.138356 OK ( 3.32 sec) h2o_f01_coulomb_only.inp 1.01128 OK ( 1.81 sec) h2o_f01_pbe_gapwxc.inp 0.138361 OK ( 3.29 sec) h2o_f01_pbe.inp 0.14115 OK ( 3.53 sec) h2o_f02_coulomb_only.inp 0.202091 OK ( 3.80 sec) h2o_t01.inp - OK ( 2.86 sec) h2o_t02.inp - OK ( 4.67 sec) h2o_t03.inp - OK ( 6.62 sec) h2o_t04.inp - OK ( 7.11 sec) h2o_t05.inp - OK ( 5.42 sec) h2o_t06.inp - OK ( 5.03 sec) h2o_t07.inp - OK ( 7.20 sec) h2o_t08.inp - OK ( 8.90 sec) h2o_t09.inp - OK ( 4.25 sec) h2o_t10.inp - OK ( 4.74 sec) h2o_t11.inp - OK ( 5.59 sec) h2o_t12.inp - OK ( 6.71 sec) bnt1.inp - OK ( 2.65 sec) bnt2.inp - OK ( 3.18 sec) bnt3.inp - OK ( 2.73 sec) ft1.inp - OK ( 5.63 sec) ft2.inp - OK ( 5.94 sec) ft3.inp - OK ( 7.16 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-tddfpt-force-gapw (20 of 381) done in 112.13 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/xTB/regtest-gfn0-m3 Mg4.inp -2.715983903 OK ( 0.63 sec) MgCl2.inp -9.392185995 OK ( 0.56 sec) MgF.inp -4.613693406 OK ( 0.55 sec) MgF2.inp -8.645705675 OK ( 0.58 sec) MgH2.inp -1.912928207 OK ( 0.55 sec) MnF2.inp -10.55941379 OK ( 0.55 sec) MnO.inp -5.860765651 OK ( 0.62 sec) MnO2.inp -9.256742514 OK ( 0.55 sec) MnO3F.inp -16.68435911 OK ( 0.57 sec) MnO4-.inp -17.54195827 OK ( 0.59 sec) MnS.inp -5.927588246 OK ( 0.55 sec) MoCO6.inp -34.62984594 OK ( 0.54 sec) MoF3.inp -13.93667354 OK ( 0.59 sec) MoH.inp -2.594110357 OK ( 0.54 sec) MoO2.inp -8.770567595 OK ( 0.59 sec) MoO3.inp -12.15282653 OK ( 0.61 sec) N2.inp -5.781576296 OK ( 0.55 sec) N2H2.inp -6.878742352 OK ( 0.54 sec) N2H4.inp -8.019588617 OK ( 0.58 sec) N4.inp -11.52978573 OK ( 0.58 sec) Na2O.inp -4.168355281 OK ( 0.58 sec) Na2S.inp -4.200485931 OK ( 0.60 sec) Na3N.inp -4.296003567 OK ( 0.54 sec) Na3P.inp -3.615997302 OK ( 0.54 sec) NaCl.inp -4.748895885 OK ( 0.54 sec) NaF.inp -4.410575606 OK ( 0.53 sec) NaH.inp -1.020505637 OK ( 0.60 sec) NbF3.inp -13.47945414 OK ( 0.59 sec) NbO.inp -5.016625981 OK ( 0.56 sec) NbO2.inp -8.318356431 OK ( 0.57 sec) NbO2F.inp -12.24306143 OK ( 0.56 sec) NF3.inp -14.42165224 OK ( 0.58 sec) NH3.inp -4.573559477 OK ( 0.53 sec) NH4F.inp -9.002414998 OK ( 0.61 sec) NiCl2.inp -12.54409984 OK ( 0.59 sec) NiCO4.inp -25.45727309 OK ( 0.54 sec) NiF2.inp -11.72439306 OK ( 0.60 sec) NiF3.inp -15.6461536 OK ( 0.58 sec) NiO.inp -7.111157404 OK ( 0.55 sec) NiS.inp -7.175456346 OK ( 0.61 sec) OF2.inp -10.87932702 OK ( 0.61 sec) OsCO5.inp -30.07986306 OK ( 0.56 sec) OsO2.inp -9.598556425 OK ( 0.59 sec) OsO3.inp -12.96206395 OK ( 0.56 sec) OsO4.inp -16.31898419 OK ( 0.54 sec) OsOF5.inp -26.04980911 OK ( 0.58 sec) P2.inp -4.742227328 OK ( 0.56 sec) PbF3.inp -13.99270027 OK ( 0.57 sec) PbH4.inp -4.711782629 OK ( 0.55 sec) PbO.inp -5.619868994 OK ( 0.54 sec) PbO2.inp -8.79035177 OK ( 0.57 sec) PdCO4.inp -25.57081422 OK ( 0.60 sec) PdF.inp -7.938379429 OK ( 0.57 sec) PdO2.inp -10.44545656 OK ( 0.58 sec) PF3.inp -14.04568251 OK ( 0.63 sec) PF5.inp -21.83858772 OK ( 0.56 sec) PH3.inp -4.100332254 OK ( 0.62 sec) PLi3.inp -3.486077 OK ( 0.63 sec) PtCO4.inp -25.71682795 OK ( 0.57 sec) PtO.inp -7.355280342 OK ( 0.56 sec) PtO2.inp -10.64484082 OK ( 0.60 sec) RbF.inp -4.351287738 OK ( 0.59 sec) RbH.inp -1.004375511 OK ( 0.56 sec) RbO.inp -3.628295806 OK ( 0.66 sec) ReH.inp -3.282312806 OK ( 0.60 sec) ReO.inp -6.026263145 OK ( 0.60 sec) ReO2.inp -9.393111544 OK ( 0.63 sec) ReO3.inp -12.73387315 OK ( 0.61 sec) ReO3F.inp -16.77291174 OK ( 0.58 sec) RhF.inp -7.650334799 OK ( 0.58 sec) RhF4.inp -19.36967113 OK ( 0.57 sec) RhF6.inp -27.25185138 OK ( 0.65 sec) RhO.inp -6.979141996 OK ( 0.63 sec) RuCO5.inp -30.29811076 OK ( 0.61 sec) RuF.inp -7.062978907 OK ( 0.62 sec) RuO.inp -6.424292147 OK ( 0.63 sec) RuO2.inp -9.841781632 OK ( 0.59 sec) RuO4.inp -16.44658402 OK ( 0.58 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/xTB/regtest-gfn0-m3 (21 of 381) done in 45.28 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/xTB/regtest-gfn0-m4 S2.inp -6.461355444 OK ( 0.58 sec) S5.inp -16.27446853 OK ( 0.55 sec) SbCl6-.inp -29.94137833 OK ( 0.55 sec) SbF.inp -6.379006322 OK ( 0.58 sec) SbF3.inp -14.27170662 OK ( 0.58 sec) SbH3.inp -4.311311563 OK ( 0.57 sec) SbO2.inp -9.012729854 OK ( 0.55 sec) ScCl3.inp -14.14482158 OK ( 0.56 sec) ScF3.inp -12.9695743 OK ( 0.54 sec) ScH3.inp -3.007556259 OK ( 0.59 sec) ScO.inp -4.374475829 OK ( 0.64 sec) Se8.inp -26.18477064 OK ( 0.55 sec) SeH2.inp -4.339622909 OK ( 0.54 sec) SeO.inp -6.446075974 OK ( 0.59 sec) SeO2.inp -9.723109944 OK ( 0.58 sec) SF2.inp -10.90552871 OK ( 0.57 sec) SF4.inp -18.66519814 OK ( 0.60 sec) SF6.inp -26.38166868 OK ( 0.55 sec) SiCl4.inp -19.0830335 OK ( 0.58 sec) SiF4.inp -17.36211137 OK ( 0.55 sec) SiH4.inp -4.095031344 OK ( 0.53 sec) SiO2.inp -8.284352192 OK ( 0.56 sec) SiS2.inp -8.371990036 OK ( 0.56 sec) SnF3.inp -13.93960795 OK ( 0.53 sec) SnH4.inp -4.676043058 OK ( 0.57 sec) SnO.inp -5.572611669 OK ( 0.54 sec) SnO2.inp -8.759791868 OK ( 0.57 sec) SrF.inp -4.458069909 OK ( 0.59 sec) SrF2.inp -8.500002816 OK ( 0.59 sec) SrH2.inp -1.782507741 OK ( 0.54 sec) SrO.inp -3.941307304 OK ( 0.66 sec) SrS.inp -4.010532015 OK ( 0.60 sec) TaF.inp -5.709030875 OK ( 0.57 sec) TaF3.inp -13.60116457 OK ( 0.64 sec) TaO2F.inp -12.29335022 OK ( 0.60 sec) Tc2O7.inp -28.52672408 OK ( 0.58 sec) TcO.inp -5.891748033 OK ( 0.59 sec) TcO3F.inp -16.55213878 OK ( 0.60 sec) TeF3.inp -14.68730354 OK ( 0.53 sec) TeH2.inp -4.262667262 OK ( 0.64 sec) TeO.inp -6.30446823 OK ( 0.60 sec) TeO2.inp -9.559796494 OK ( 0.56 sec) TiCl4.inp -18.96727086 OK ( 0.65 sec) TiCO4.inp -23.06285992 OK ( 0.61 sec) TiF3.inp -13.48535363 OK ( 0.61 sec) TiF4.inp -17.50181446 OK ( 0.61 sec) TiH4.inp -4.039361046 OK ( 0.55 sec) TiO.inp -4.766038462 OK ( 0.57 sec) TiO2.inp -8.196609444 OK ( 0.68 sec) TiS2.inp -8.278087397 OK ( 0.59 sec) TlCl.inp -6.197776656 OK ( 0.56 sec) TlCl3.inp -14.73857272 OK ( 0.63 sec) TlH.inp -2.412520135 OK ( 0.63 sec) TlH3.inp -3.477675459 OK ( 0.56 sec) TlO.inp -5.05567113 OK ( 0.57 sec) VH5.inp -4.723625919 OK ( 0.60 sec) VO.inp -5.02348527 OK ( 0.55 sec) VOF3.inp -16.91659417 OK ( 0.67 sec) WCO6.inp -34.89602029 OK ( 0.59 sec) WF3.inp -14.2231714 OK ( 0.57 sec) WH.inp -2.875185233 OK ( 0.60 sec) WO.inp -5.716593969 OK ( 0.58 sec) WO2.inp -9.083343814 OK ( 0.57 sec) WO3.inp -12.47595054 OK ( 0.65 sec) XeF2.inp -11.66165246 OK ( 0.61 sec) XeF4.inp -19.41968132 OK ( 0.60 sec) XeOF4.inp -22.69838737 OK ( 0.69 sec) YF.inp -5.086907324 OK ( 0.61 sec) YF3.inp -12.98296312 OK ( 0.54 sec) YO.inp -4.448124159 OK ( 0.71 sec) ZnCl2.inp -9.468954219 OK ( 0.59 sec) ZnF2.inp -8.664635271 OK ( 0.58 sec) ZnH2.inp -2.045940206 OK ( 0.65 sec) ZnMe2.inp -8.387596065 OK ( 0.60 sec) ZrF.inp -5.413869626 OK ( 0.68 sec) ZrF3.inp -13.51472072 OK ( 0.62 sec) ZrO.inp -4.814646247 OK ( 0.61 sec) ZrO2.inp -8.204712147 OK ( 0.71 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/xTB/regtest-gfn0-m4 (22 of 381) done in 46.17 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-7-1 uo2_shell_nve.inp -118.5207986 OK ( 1.29 sec) uo2_shell_nve_r.inp -118.5271868 OK ( 1.26 sec) uo2_shell_nvt.inp -118.4916179 OK ( 1.32 sec) uo2_shell_nvt_res.inp -118.4522337 OK ( 1.62 sec) uo2_shell_nvt_res_2.inp -118.4563662 OK ( 1.70 sec) uo2_shell_npti_b.inp -118.4746018 OK ( 1.35 sec) uo2_shell_npti.inp -118.4799803 OK ( 1.33 sec) uo2_shell_npt300.inp -118.4805435 OK ( 1.27 sec) uo2_shell_npt_msd.inp -118.5007665 OK ( 0.63 sec) uo2_nvt-1.inp -14.81870643 OK ( 0.69 sec) uo2_nvt.inp -14.81239534 OK ( 0.70 sec) uo2_nvt_0.inp -0.400382176 OK ( 0.81 sec) uo2_nvt_1.inp -7.090952132 OK ( 0.62 sec) uo2_nvt_2.inp -7.086975166 OK ( 0.98 sec) uo2_nvt_3.inp -7.079331274 OK ( 0.77 sec) uo2_nvt_4.inp -7.083256549 OK ( 0.93 sec) uo2_shell_nvt_shnose.inp -118.4908395 OK ( 1.40 sec) uo2_shell_nvt_shnose_r.inp -118.4569796 OK ( 1.36 sec) uo2_shell_nvt_shnose_b.inp -118.4801594 OK ( 1.39 sec) uo2_shell_nvt_shnose_c.inp -118.4826098 OK ( 1.47 sec) uo2_shell_nvt_shnosemass.inp -118.4801594 OK ( 1.44 sec) uo2_shell_nvt_shnosemass_r.inp -118.4393371 OK ( 1.55 sec) uo2_shell_nve_shnose.inp -118.4865997 OK ( 1.90 sec) uo2_shell_nvt_tkind.inp -118.4916179 OK ( 1.34 sec) uo2_shell_nvt_tkind_1.inp -118.4916179 OK ( 1.29 sec) uo2_shell_nvt_shCSVR.inp -118.475372 OK ( 1.32 sec) uo2_shell_nvt_shCSVR_NOSE.inp -118.4908395 OK ( 1.37 sec) uo2_shell_nvt_shCSVR_R.inp -118.4341293 OK ( 1.33 sec) uo2_shell_npe_1.inp -118.5204831 OK ( 1.34 sec) uo2_shell_npe_2.inp -118.4831922 OK ( 1.41 sec) uo2_shell_npe_2res.inp -118.4476114 OK ( 1.65 sec) uo2_shell_npe_3.inp -118.5126748 OK ( 1.49 sec) uo2_shell_npe_4.inp -118.5129457 OK ( 1.43 sec) uo2_shell_npe_5.inp -118.4817555 OK ( 1.46 sec) uo2_shell_npe_6.inp -118.4832738 OK ( 1.38 sec) uo2_shell_nve_vdt.inp -118.5287147 OK ( 2.40 sec) uo2_shell_nve_vdt_r.inp -118.5253194 OK ( 2.54 sec) uo2_shell_npt_vdt.inp -118.2649701 OK ( 2.47 sec) uo2_shell_npt_vdt_2.inp -117.9980803 OK ( 2.62 sec) uo2_shell_nve_dsc.inp -117.6743976 OK ( 2.06 sec) uo2_shell_npt_dsc.inp -118.0682365 OK ( 3.68 sec) uo2_shell_nve_zbl.inp -118.4823043 OK ( 1.86 sec) uo2_shell_nve_cascade.inp -118.4976939 OK ( 2.01 sec) UO2-4x4x4-core-forces.inp 3.451902e-12 OK ( 1.10 sec) UO2-4x4x4-core-shell-debug.inp 2.342084e-06 OK ( 1.21 sec) UO2-4x4x4-shell-forces.inp 6.062343e-12 OK ( 1.09 sec) UO2-4x4x4-autofit.inp -948.2409502 OK ( 1.19 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.62 sec) UO2-2x2x2-conn_user_nvt.inp -77.45103639 OK ( 0.69 sec) UO2-2x2x2-coord-0.inp -77.46109647 OK ( 0.61 sec) UO2-2x2x2-coord-1.inp -77.46109647 OK ( 0.65 sec) UO2-2x2x2-coord-2.inp -77.46109647 OK ( 0.70 sec) UO2-2x2x2-coord-3.inp -77.46109647 OK ( 0.64 sec) UO2-2x2x2-coord-scaled-1.inp -77.46109648 OK ( 0.66 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-7-1 (23 of 381) done in 73.37 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-tddfpt-force h2o_f01.inp -16.9707221 OK ( 4.07 sec) h2o_f02.inp -17.00582466 OK ( 4.01 sec) h2o_f03.inp -17.00548875 OK ( 5.07 sec) h2o_f04.inp -17.10679698 OK ( 4.20 sec) h2o_f05.inp -17.09136193 OK ( 4.24 sec) h2o_f06.inp -16.55487975 OK ( 5.40 sec) h2o_f07.inp -17.00806156 OK ( 5.23 sec) h2o_f08.inp -17.12526296 OK ( 4.75 sec) h2o_f09.inp -17.21975281 OK ( 5.70 sec) h2o_f10.inp -17.0295482 OK ( 4.89 sec) h2o_f10b.inp -17.08503046 OK ( 5.55 sec) h2o_tddfpt_newtonx.inp -17.22207884 OK ( 7.09 sec) h2o_statefollow.inp -17.23201552 OK ( 2.82 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-tddfpt-force (24 of 381) done in 63.03 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-debug-6 h2o_check1.inp 0.9089276367 OK ( 2.39 sec) h2o_check2.inp 5.8e-07 OK ( 3.49 sec) h2o_dip40.inp - OK ( 3.12 sec) h2o_dip41.inp - OK ( 2.93 sec) h2o_dip42.inp - OK ( 2.95 sec) h2o_dip43.inp - OK ( 3.16 sec) ch2o_dip44.inp - OK ( 2.63 sec) ch2o_dip45.inp - OK ( 2.45 sec) ch2o_dip46.inp - OK ( 7.50 sec) ch2o_dip47.inp - OK ( 5.68 sec) h2o_xc_dip40.inp - OK ( 2.67 sec) h2o_xc_dip41.inp - OK ( 2.92 sec) h2o_xc_dip42.inp - OK ( 3.28 sec) h2o_xc_dip43.inp - OK ( 3.13 sec) ch2o_xc_dip44.inp - OK ( 3.13 sec) ch2o_xc_dip45.inp - OK ( 3.92 sec) ch2o_xc_dip46.inp - OK ( 7.11 sec) ch2o_xc_dip47.inp - OK ( 5.48 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-debug-6 (25 of 381) done in 67.95 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-rtp-5 H2O-dens-pulse-1.inp -17.16754063 OK ( 1.45 sec) H2O-dens-pulse-2.inp -17.17094396 OK ( 1.35 sec) H2O-dens-pulse-3.inp -17.17097877 OK ( 1.43 sec) H2O-dens-pulse-4.inp -17.17778822 OK ( 1.50 sec) H2O-dens-pulse-5.inp -17.16699565 OK ( 1.51 sec) H2O-uks-dens-pulse-1.inp -17.16754063 OK ( 2.11 sec) H2O-uks-dens-pulse-2.inp -17.17094397 OK ( 2.18 sec) H2O-uks-dens-pulse-3.inp -17.17097877 OK ( 2.14 sec) H2O-uks-dens-pulse-4.inp -17.17778822 OK ( 1.94 sec) H2O-uks-dens-pulse-5.inp -17.16699568 OK ( 2.19 sec) H2O-charged-dens-pulse-1.inp -16.80277137 OK ( 2.27 sec) H2O-charged-dens-pulse-2.inp -16.80344506 OK ( 2.18 sec) H2O-charged-dens-pulse-3.inp -16.80402085 OK ( 2.35 sec) H2O-charged-dens-pulse-4.inp -16.81031776 OK ( 2.19 sec) H2O-charged-dens-pulse-5.inp -16.80215385 OK ( 2.31 sec) H2O-wfn-mix-dens-pulse-1.inp -16.80397943 OK ( 7.93 sec) H2O-mom-dens-pulse-1.inp -16.77310344 OK ( 4.72 sec) H2O-periodic-dens-pulse-1.inp -17.17071489 OK ( 2.10 sec) H2O-periodic-dens-pulse-2.inp -17.16724674 OK ( 2.34 sec) si8-smearing-rtp-dens.inp -31.02203456 OK ( 5.80 sec) si8-smearing-rtp-dens-pulse-1.inp -30.97735046 OK ( 5.81 sec) H2O-dens-restart.inp -17.17842705 OK ( 1.00 sec) H2O-uks-dens-restart.inp -17.17842705 OK ( 1.16 sec) H2O-charged-dens-restart.inp -16.81087707 OK ( 1.22 sec) H2O-periodic-dens-restart.inp -17.17819966 OK ( 1.22 sec) si8-smearing-rtp-dens-restart.inp -31.00986183 OK ( 2.91 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-rtp-5 (26 of 381) done in 65.30 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-debug-7 ch2o_gapw_t1.inp 48.32217358 OK ( 4.01 sec) ch2o_gapw_t2.inp 52.30346377 OK ( 4.45 sec) ch2o_gapw_t3.inp 51.40199092 OK ( 7.00 sec) ch2o_gapw_t4.inp 50.96235797 OK ( 7.46 sec) h2o_gapw_t5.inp 10.73255914 OK ( 3.72 sec) h2o_gapw_t6.inp 15.47954145 OK ( 4.96 sec) h2o_gapw_t7.inp 9.9903399 OK ( 8.59 sec) ch2o_gapw_xc_t1.inp 53.13445204 OK ( 3.65 sec) ch2o_gapw_xc_t2.inp 52.29886983 OK ( 5.60 sec) ch2o_gapw_xc_t3.inp 51.39783083 OK ( 8.28 sec) ch2o_gapw_xc_t4.inp 50.95886486 OK ( 7.82 sec) h2o_gapw_xc_t5.inp 10.80043069 OK ( 3.63 sec) h2o_gapw_xc_t6.inp 9.937815345 OK ( 8.99 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-debug-7 (27 of 381) done in 78.16 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gpw-3 H+.inp 0.01842623371 OK ( 0.80 sec) H+.TI.inp 0.01842623371 OK ( 0.77 sec) He2H-.inp -0.6421958451 OK ( 0.76 sec) H+-bloechl.inp 0.01842328533 OK ( 0.72 sec) He2H-bloechl-md.inp -0.5385580772 OK ( 0.97 sec) He2H-bloechl.inp -0.3399844872 OK ( 0.73 sec) H2O-bloechl.inp -17.15579834 OK ( 1.66 sec) H2O-bloechl-Spl.inp -17.15578543 OK ( 1.76 sec) H2O-bloechl-restraint.inp -17.14839328 OK ( 1.90 sec) CN.inp 0.751382 OK ( 0.82 sec) rsgrid-dist-1.inp -1.71460241 OK ( 1.16 sec) 2H2O_bsse.inp -0.000221 OK ( 1.21 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.00 sec) 3H2O_bsse.inp -1.271011 OK ( 1.91 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.03 sec) OH-H2O-bsse.inp -0.112213 OK ( 3.18 sec) H2O-langevin-1.inp -17.14549194 OK ( 1.14 sec) H2O-langevin-2.inp -17.14566019 OK ( 0.90 sec) H2O-ref-1.inp -17.14023455 OK ( 0.91 sec) H2O-ref-2.inp -17.14023456 OK ( 0.86 sec) H2O-ata.inp -17.14619632 OK ( 0.99 sec) CN-lowdin.inp 1 OK ( 0.77 sec) H-ROKS.inp -0.4743734409 OK ( 0.86 sec) N-ROKS.inp -9.728618982 OK ( 0.90 sec) O2-ROKS.inp -31.8628925 OK ( 1.67 sec) H+solv1.inp -0.1046040392 OK ( 1.61 sec) H2O-solv.inp -14.76967242 OK ( 1.52 sec) H2O-solv2.inp -14.76967242 OK ( 1.31 sec) H2O-xc_none.inp -13.34544294 OK ( 1.38 sec) dynamics.inp -15.53408184 OK ( 0.76 sec) CH3OH.inp - OK ( 0.74 sec) rsgrid-dist-2.inp -17.15330029 OK ( 1.12 sec) rsgrid-dist-3.inp -16.47649111 OK ( 1.47 sec) dynamics-2.inp -17.19699428 OK ( 1.47 sec) ghost_overlap.inp -17.10554013 OK ( 1.35 sec) ghost_overlap_vdw.inp -17.1056153 OK ( 1.20 sec) NO2-mulliken.inp 1 OK ( 1.21 sec) NO2-lowdin.inp 1 OK ( 1.32 sec) O2-UKS-GPW-relax_multip.inp -31.8650921 OK ( 0.85 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069 OK ( 2.36 sec) O2-UKS-OTdiag-relax_multip.inp -31.8650921 OK ( 8.85 sec) CeO2.inp -64.41562845 OK ( 1.17 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gpw-3 (28 of 381) done in 60.05 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-hfx H2O-hfx-1.inp -75.88215405 OK ( 1.25 sec) H2O-hfx-2.inp -75.88215405 OK ( 1.23 sec) H2O-hfx-3.inp -75.90339016 OK ( 1.30 sec) CH-hfx-md.inp -38.26470346 OK ( 3.11 sec) CH-hfx-md-2.inp -38.26470346 OK ( 3.16 sec) H2O_pw.inp -3.720418863 OK ( 2.11 sec) H2O_pw_a.inp -3.727011471 OK ( 2.33 sec) H2O_pw_b.inp -1.904670647 OK ( 1.81 sec) 4H2O-disk.inp -301.756107 OK ( 1.98 sec) 4H2O-mix-disk-ram.inp -301.756107 OK ( 1.92 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.756107 OK ( 3.04 sec) H2-hfx-rtp.inp -0.7669353208 OK ( 2.27 sec) H2-hfx-emd.inp -0.7669356591 OK ( 3.07 sec) H2O-hfx-emd.inp -16.87592804 OK ( 7.98 sec) H2O-hfx-emd-restart.inp -16.87592804 OK ( 4.96 sec) H2O-hfx-emd-ngs.inp -15.41490261 OK ( 5.15 sec) H2O-hfx-atprop.inp -16.95511513 OK ( 1.68 sec) H2O-hfx-ls-emd.inp -16.83980279 OK ( 5.81 sec) H2O-hfx-ls-rtp.inp -16.83980778 OK ( 3.16 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778 OK ( 3.37 sec) H2O-hfx-ls-emd-bch.inp -16.8398024 OK ( 5.16 sec) H2O-hfx-ls-emd-ngs.inp -16.74965229 OK ( 6.24 sec) H2-full.inp -8.522369091 OK ( 3.12 sec) H2-ADMM-full.inp -8.855712553 OK ( 3.49 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-hfx (29 of 381) done in 78.69 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/DFTB/regtest-scc ch2o-1.inp -5.762509627 OK ( 0.76 sec) ch2o-2.inp -5.750873689 OK ( 0.61 sec) ch2o-3.inp -5.754630608 OK ( 0.86 sec) H+.inp 0.2349995295 OK ( 0.89 sec) ch2o-4.inp -5.750873698 OK ( 0.89 sec) ch2o-5.inp -5.754630634 OK ( 1.24 sec) ch2o.inp -5.750873918 OK ( 0.64 sec) ch2o-r.inp -5.750873918 OK ( 0.59 sec) ch2o-p.inp -5.750873918 OK ( 0.60 sec) co.inp -5.049808951 OK ( 0.74 sec) h2o-1.inp -130.5570116 OK ( 1.65 sec) h2o-2.inp -130.5467146 OK ( 1.54 sec) h2o-3.inp -130.5313545 OK ( 1.68 sec) h2o-4.inp -130.557012 OK ( 1.65 sec) h2o.inp -130.4137813 OK ( 0.97 sec) h2o_hb_corr.inp -12.22019538 OK ( 1.62 sec) ch2o-ot1.inp -5.758177607 OK ( 0.70 sec) ch2o-ot2.inp -5.603009758 OK ( 0.70 sec) ch2o-ot3.inp -5.742387139 OK ( 0.68 sec) ch2o-ot4.inp -5.714822833 OK ( 0.62 sec) ch2o-ot6.inp -5.725190226 OK ( 0.59 sec) h2o-5.inp -130.5570116 OK ( 1.76 sec) test-lsd.inp -5.758787025 OK ( 0.94 sec) fa_atprop.inp -5.754630732 OK ( 0.70 sec) fa2_atprop.inp -5.750873918 OK ( 0.62 sec) h2o_atprop.inp -130.5560941 OK ( 3.85 sec) h2o_md.inp -130.4351152 OK ( 2.68 sec) h2o_emd.inp -4.065227542 OK ( 1.83 sec) h2o_rtp.inp -4.065528557 OK ( 1.16 sec) c2h2_emd_mix.inp -3.915844418 OK ( 2.18 sec) h2o_hb_corr_1.inp -12.22019538 OK ( 1.67 sec) h2o_hb_corr_2.inp -12.22963139 OK ( 1.68 sec) h2o_disp1.inp -130.4137813 OK ( 1.20 sec) h2o_disp2.inp -130.7583561 OK ( 1.24 sec) h2o_disp3.inp -130.7654298 OK ( 2.80 sec) h2o-6.inp -131.2533725 OK ( 3.08 sec) h2o-7.inp -131.2653676 OK ( 3.49 sec) h2o-atprop1.inp -130.7776363 OK ( 2.84 sec) h2o-atprop2.inp -131.6809955 OK ( 2.78 sec) h2o-atprop3.inp -131.3346589 OK ( 2.61 sec) c_kp1.inp -13.76936385 OK ( 1.34 sec) c_kp2.inp -13.76786046 OK ( 1.49 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/DFTB/regtest-scc (30 of 381) done in 62.16 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-as-1 h2_gapw_2-2.inp:E_total -1.127034819 OK ( 2.15 sec) h2_gapw_2-2.inp:M092 4.08763868 OK ( 2.15 sec) h2_gapw_2-3.inp:E_total -1.127034819 OK ( 2.19 sec) h2_gapw_2-3.inp:M092 6.34131299 OK ( 2.19 sec) h2_gapw_2-4.inp:E_total -1.127034819 OK ( 2.74 sec) h2_gapw_2-4.inp:M092 10.57998079 OK ( 2.74 sec) h2_gapw_pp_2-2.inp:E_total -1.126093432 OK ( 2.21 sec) h2_gapw_pp_2-2.inp:M092 4.08440577 OK ( 2.21 sec) h2_gapw_pp_2-3.inp:E_total -1.126093432 OK ( 2.22 sec) h2_gapw_pp_2-3.inp:M092 6.33491633 OK ( 2.22 sec) h2_gapw_pp_2-4.inp:E_total -1.126093432 OK ( 2.33 sec) h2_gapw_pp_2-4.inp:M092 10.58498318 OK ( 2.33 sec) h2_gpw_pp_2-2.inp:E_total -1.12622646 OK ( 1.90 sec) h2_gpw_pp_2-2.inp:M092 4.08481739 OK ( 1.90 sec) h2_gpw_pp_2-3.inp:E_total -1.12622646 OK ( 2.07 sec) h2_gpw_pp_2-3.inp:M092 6.33543946 OK ( 2.07 sec) h2_gpw_pp_2-4.inp:E_total -1.12622646 OK ( 2.27 sec) h2_gpw_pp_2-4.inp:M092 10.58533205 OK ( 2.27 sec) h2o_gapw_2-2.inp:E_total -76.01197041 OK ( 2.35 sec) h2o_gapw_2-2.inp:M092 77.48403318 OK ( 2.35 sec) ch2_gapw_2-3.inp:E_total -38.91914381 OK ( 3.77 sec) ch2_gapw_2-3.inp:M092 50.38752329 OK ( 3.77 sec) ch2_gapw_pp_2-3.inp:E_total -6.516462275 OK ( 4.43 sec) ch2_gapw_pp_2-3.inp:M092 17.95445524 OK ( 4.43 sec) ch2_gpw_pp_2-3.inp:E_total -6.516829326 OK ( 4.19 sec) ch2_gpw_pp_2-3.inp:M092 17.95513292 OK ( 4.19 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-as-1 (31 of 381) done in 69.63 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-opt geo_opt_bfgs.inp -35.28242207 OK ( 0.82 sec) geo_opt_cg_2pnt.inp -35.28242212 OK ( 0.82 sec) geo_opt_cg_fit.inp -35.28242213 OK ( 1.03 sec) geo_opt_cg_gold.inp -35.28242213 OK ( 0.97 sec) geo_opt_lbfgs.inp -35.28242213 OK ( 0.73 sec) cell_opt_direct_bfgs.inp -35.64408421 OK ( 1.04 sec) cell_opt_direct_cg_2pnt.inp -35.64408421 OK ( 1.02 sec) cell_opt_direct_cg_gold.inp -35.6440842 OK ( 1.61 sec) cell_opt_direct_lbfgs.inp -35.6440842 OK ( 0.81 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.64408417 OK ( 1.97 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.64408415 OK ( 1.36 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.6440842 OK ( 2.64 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.6440842 OK ( 1.97 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.6440842 OK ( 1.15 sec) cs_geo_opt_bfgs.inp -34.16577569 OK ( 0.99 sec) cs_geo_opt_cg_2pnt.inp -34.16577586 OK ( 0.83 sec) cs_geo_opt_cg_fit.inp -34.16577584 OK ( 1.15 sec) cs_geo_opt_cg_gold.inp -34.16577584 OK ( 1.09 sec) cs_geo_opt_lbfgs.inp -34.16577567 OK ( 0.65 sec) cs_cell_opt_direct_bfgs.inp -34.18739587 OK ( 1.01 sec) cs_cell_opt_direct_cg_2pnt.inp -34.18739587 OK ( 0.88 sec) cs_cell_opt_direct_cg_gold.inp -34.18739587 OK ( 1.54 sec) cs_cell_opt_direct_lbfgs.inp -34.18739587 OK ( 0.70 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.18739492 OK ( 1.39 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.18739534 OK ( 1.00 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.18739586 OK ( 1.41 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.18739587 OK ( 1.25 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.18739583 OK ( 0.99 sec) mc_cs_geo_opt_lbfgs.inp -136.6631049 OK ( 0.83 sec) cell_sym_cubic.inp -129.1224791 OK ( 1.28 sec) cell_sym_hexagonal_gamma_120.inp -129.0520653 OK ( 1.62 sec) cell_sym_hexagonal_gamma_60.inp -129.0520653 OK ( 1.65 sec) cell_sym_hexagonal.inp -129.0520653 OK ( 1.78 sec) cell_sym_monoclinic.inp -129.2863703 OK ( 1.66 sec) cell_sym_monoclinic_gamma_ab.inp -129.2369267 OK ( 1.60 sec) cell_sym_none.inp -129.2863703 OK ( 1.47 sec) cell_sym_orthorhombic.inp -129.2863695 OK ( 1.45 sec) cell_sym_rhombohedral.inp -129.0343711 OK ( 1.31 sec) cell_sym_tetragonal_ab.inp -129.2369243 OK ( 1.40 sec) cell_sym_tetragonal_ac.inp -129.2219503 OK ( 1.30 sec) cell_sym_tetragonal_bc.inp -129.1231861 OK ( 1.27 sec) cell_sym_tetragonal.inp -129.2369243 OK ( 1.50 sec) cell_sym_triclinic.inp -129.2863703 OK ( 1.47 sec) cell_opt_constraint_none.inp -1210.562919 OK ( 1.76 sec) cell_opt_constraint_xy.inp -1210.460826 OK ( 1.71 sec) cell_opt_constraint_z.inp -1210.524637 OK ( 1.66 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-opt (32 of 381) done in 59.56 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gpw-1 Ar.inp -21.04944231 OK ( 0.89 sec) NO2_lsd.inp -41.80953287 OK ( 1.25 sec) Ar-2.inp -21.04944231 OK ( 0.94 sec) Ar-3.inp -21.04610872 OK ( 0.75 sec) Ar-4.inp -21.0235417 OK ( 1.20 sec) Ar-5.inp -20.99356123 OK ( 0.93 sec) pyridine.inp -57.88808977 OK ( 1.19 sec) Ar-12.inp -20.98454527 OK ( 0.74 sec) Ar-6.inp -63.10192148 OK ( 0.70 sec) Ar-7.inp -63.10192148 OK ( 0.87 sec) Ar-8.inp -63.10192148 OK ( 0.84 sec) Ar-9.inp -63.29915444 OK ( 0.74 sec) Ar-10.inp -63.29916456 OK ( 0.79 sec) Ar-11.inp -63.29916456 OK ( 0.84 sec) Ar-13.inp -21.1988777 OK ( 1.10 sec) K2.inp -0.3765297932 OK ( 0.99 sec) H2.inp -1.06345575 OK ( 0.68 sec) H2O-geoopt.inp -17.15265559 OK ( 1.26 sec) H2O-fixed.inp -17.15247383 OK ( 1.24 sec) h2o_dip_berry.inp 2.916463 OK ( 0.84 sec) h2o_dip_iso.inp 2.8853975 OK ( 0.75 sec) H2-inpp.inp - OK ( 0.69 sec) vdW_PP_GRIMME.inp -0.002910714182 OK ( 0.73 sec) core_pp_1.inp -17.06757317 OK ( 0.64 sec) core_pp_2.inp -16.52445511 OK ( 0.70 sec) vdW_PP_GRIMME_p1.inp -0.001365184193 OK ( 0.56 sec) vdW_PP_GRIMME_p2.inp -0.03685997321 OK ( 0.73 sec) Ar-fine-1.inp -21.10344502 OK ( 0.69 sec) H2O-none.inp -17.64549062 OK ( 0.66 sec) H2O-noheader.inp -17.64549062 OK ( 0.69 sec) h4.t1.inp -2.092710011 OK ( 0.67 sec) h4.t2.inp -1.169085773 OK ( 0.78 sec) h4.t3.inp -2.027288092 OK ( 0.73 sec) h4.t4.inp 2.205453342 OK ( 0.82 sec) h4.t5.inp -2.092710011 OK ( 0.78 sec) h2.t1.inp -1.136675562 OK ( 2.68 sec) h2.t2.inp -1.136675562 OK ( 2.46 sec) Li2-0-SCF-PBE.inp -3.497947795 OK ( 6.21 sec) Li2-1-nSCF-EV.inp -3.564447116 OK ( 0.84 sec) Li2-2-nSCF-EV93.inp -3.888849127 OK ( 0.83 sec) Li2-3-nSCF-EV93.inp 0.05449668078 OK ( 0.84 sec) Li2-4-nSCF-EV93.inp -0.1289939049 OK ( 0.80 sec) Ne_debug.inp -34.3345711 OK ( 1.67 sec) ghost_md.inp - OK ( 1.36 sec) hf.inp -19.51410572 OK ( 0.67 sec) He_PBE.inp -1.143985245 OK ( 0.80 sec) h2q.inp -0.7616221059 OK ( 0.60 sec) moldip_voronoi.inp -41.88176215 OK ( 2.10 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gpw-1 (33 of 381) done in 51.25 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.13238101 OK ( 0.95 sec) H2_H2O_ec.inp -18.46410863 OK ( 1.49 sec) H2_H2O_ecprim.inp -18.40710254 OK ( 1.48 sec) 2H2O_ecmao.inp -34.08389017 OK ( 4.39 sec) 2H2O_ecmao2.inp -34.44371152 OK ( 2.54 sec) HF_ec_dipole.inp -24.89170604 OK ( 2.40 sec) HF_ec_voronoi.inp -24.89170604 OK ( 2.71 sec) HF2_ec_voronoi.inp -49.78971617 OK ( 2.77 sec) HF_ec_field.inp -24.8908706 OK ( 2.61 sec) H2O_ec_trs4.inp -17.29685308 OK ( 0.96 sec) N2_ec_tc2.inp -19.81476214 OK ( 1.14 sec) H2O_ec_sign.inp -17.29685332 OK ( 1.02 sec) H2O_ec_otdiag_gs.inp -17.21553387 OK ( 1.03 sec) H2O_ec_otdiag_atomic.inp -17.26295379 OK ( 1.11 sec) N2_ec.inp -19.90884525 OK ( 1.47 sec) H2O_ec.inp -17.26295379 OK ( 1.57 sec) H2_H2O_KSKGeH_AO_grad.inp 0.0199131019 OK ( 4.11 sec) H2_H2O_KSKGeH_MO_grad.inp 0.020669291 OK ( 3.44 sec) H2_H2O_LSKGaH_AO_grad.inp 0.242538266 OK ( 0.95 sec) H2_H2O_LSKGaH_MO_grad.inp 0.242562167 OK ( 0.91 sec) H2_H2O_KSKGeH_AO_an.inp 1950429.852 OK ( 2.04 sec) H2_H2O_KSKGeH_MO_an.inp -9061.007752 OK ( 5.76 sec) H2_H2O_LSKGaH_AO_an.inp 1490079.964 OK ( 1.32 sec) H2_H2O_LSKGaH_MO_an.inp 1491078.341 OK ( 1.19 sec) H2O_KSH_MO_an.inp 450118.1373 OK ( 0.77 sec) H2O_KSH_AO_numdiag.inp -24184.97821 OK ( 1.56 sec) N2_ec-hfx.inp -19.81584357 OK ( 2.01 sec) N2_ec-hfx-admm.inp -19.84341749 OK ( 4.78 sec) harris.inp - OK ( 1.97 sec) EXT1.inp - OK ( 1.79 sec) EXT2.inp 1.12631842 OK ( 1.99 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ec (34 of 381) done in 64.24 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-12 water_3_dist_2.inp -0.000146090953 OK ( 1.03 sec) water_3_dist_3.inp 0.001256719512 OK ( 0.96 sec) water32_hbonds_3.inp -0.01539837161 OK ( 0.63 sec) water32_hbonds_4.inp -0.03060673736 OK ( 0.64 sec) water_massive.inp -6.436711303 OK ( 1.53 sec) water_3_dist_startC.inp -0.0001451899739 OK ( 1.00 sec) acn-3.inp - OK ( 1.04 sec) H2O-fixd-rest.inp 0.002703398955 OK ( 0.73 sec) H2O-fixd-rest-2.inp 0.001136167678 OK ( 0.63 sec) H2O-restraint_1.inp 0.003024104397 OK ( 0.63 sec) H2O-restraint_2.inp 0.005490277321 OK ( 0.70 sec) ethene_colv3.inp 0.004442206606 OK ( 0.87 sec) nh3_4x6_fixd.inp -0.6144864768 OK ( 0.69 sec) water_3_g3x3_fxd.inp -0.0001516805424 OK ( 0.85 sec) test_pair.inp -0.138093944 OK ( 0.59 sec) test_ub1.inp 3.217393655 OK ( 0.58 sec) test_ub2.inp 2.58076086 OK ( 0.55 sec) mfi.inp 0.4338551681 OK ( 1.10 sec) water_3_dist_inter.inp 0.003135908313 OK ( 0.91 sec) water_3_dist_inter2.inp -0.0001504164311 OK ( 0.93 sec) water_3_dist_mix.inp 0.002370362958 OK ( 0.94 sec) H2O-constr_1_ext.inp -2.152502332e-05 OK ( 0.60 sec) H2O-restraint_1_ext.inp 0.003024104397 OK ( 0.71 sec) nh3_4x6_ext.inp -0.448911309 OK ( 0.82 sec) nh3_r4x6_ext.inp -0.4483195094 OK ( 0.77 sec) water_3_g3x3_ext.inp 0.003856618103 OK ( 1.12 sec) water_3_rg3x3_ext.inp 0.001134477568 OK ( 1.16 sec) H2OFe-5_75-3.inp -4.684421864 OK ( 1.19 sec) H2OFe-5_75-4.inp -4.637099051 OK ( 1.26 sec) H2OFe-5_75-5.inp -4.637099051 OK ( 1.18 sec) H2OFe-5_75-6.inp -4.841202702 OK ( 1.14 sec) H2OFe-5_75-7.inp -5.065014024 OK ( 1.18 sec) water_3_dist_2_restr.inp 0.0007059662041 OK ( 1.04 sec) interface.inp -0.5822429949 OK ( 0.61 sec) interface-2.inp - OK ( 0.64 sec) mfi_geo.inp 0.1229559807 OK ( 0.96 sec) mfi_geo2.inp 0.0119785072 OK ( 1.20 sec) mfi_geo3.inp 3.9863e-06 OK ( 1.09 sec) nh3_fixd_x.inp -0.5519559553 OK ( 0.87 sec) nh3_fixd_xy.inp -0.5582159025 OK ( 0.91 sec) nh3_fixd_y.inp -0.5467659097 OK ( 0.79 sec) nh3_fixd_z.inp -0.5588738068 OK ( 0.87 sec) argon_opt_cell.inp -0.1961398058 OK ( 5.33 sec) argon_opt_cell_ks.inp -0.1951724052 OK ( 4.91 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.91 sec) Si_tersoff.inp -4.927865245 OK ( 1.47 sec) nptf_ortho.inp -1.680093647 OK ( 0.85 sec) nptf_ortho_screen.inp -1.680870795 OK ( 0.90 sec) bonded-1.inp 0.00163326996 OK ( 0.62 sec) bonded-2.inp -0.3217066708 OK ( 0.66 sec) ch4legendre.inp 0.0003377303299 OK ( 0.56 sec) bonded-3.inp 0.00168535489 OK ( 0.63 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-12 (35 of 381) done in 54.48 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/xTB/regtest-gfn1-d ch2o_t01.inp - OK ( 0.70 sec) ch2o_t02.inp - OK ( 0.73 sec) ch2o_t03.inp - OK ( 1.86 sec) ch2o_t04.inp - OK ( 2.13 sec) ch2o_t05.inp - OK ( 1.99 sec) ch2o_t06.inp - OK ( 2.13 sec) ch2o_t07.inp - OK ( 1.60 sec) ch2o_t08.inp - OK ( 1.56 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/xTB/regtest-gfn1-d (36 of 381) done in 12.72 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ot C2H4-init.inp -12.67942274 OK ( 0.72 sec) C2H4.inp -13.40449179 OK ( 1.26 sec) He2_ddapc_constraint.inp -5.124097176 OK ( 1.44 sec) He2_ddapc_constraint-2.inp -45.93920129 OK ( 1.63 sec) He2_ddapc_constraint-3.inp -6.837364082 OK ( 1.78 sec) He2_none.inp -5.143076556 OK ( 1.05 sec) He2_none_full_all.inp -5.146334194 OK ( 1.80 sec) He2_none_full_single.inp -5.146352965 OK ( 1.56 sec) He2_none_full_inverse.inp -5.146353215 OK ( 1.55 sec) He2_lumos.inp - OK ( 3.95 sec) H2O-geo-ot-evals.inp -16.7977986 OK ( 1.05 sec) H2O-geo-ot-mols.inp -33.56384349 OK ( 1.54 sec) H2O-geo-ot-pdos.inp -17.11010057 OK ( 2.33 sec) H2O-geo-pdos.inp -17.11090886 OK ( 2.03 sec) H2O-geo-pdos_comp.inp -17.11090886 OK ( 2.92 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057 OK ( 3.34 sec) H2O-geo-pdos_comp_list.inp -17.11090886 OK ( 2.85 sec) H2O-geo-ot-lumo-all.inp -17.08951227 OK ( 2.27 sec) sic_ddapc_rt.inp -13.49756236 OK ( 1.00 sec) He2_ddapc_constraint-4.inp -5.113069845 OK ( 1.48 sec) H2-BECKE-MD.inp -1.223433532 OK ( 3.80 sec) H2-diffBECKE-ET_coupling.inp -1.242579463 OK ( 2.49 sec) sic_energy.inp -16.68885651 OK ( 0.77 sec) C2H4-elf.inp -13.40989428 OK ( 1.07 sec) He_a_xyz.inp -2.798929716 OK ( 0.75 sec) He_a_xz.inp -2.798927851 OK ( 0.67 sec) He_a_yz.inp -2.798927851 OK ( 0.70 sec) He_a_xy.inp -2.798927851 OK ( 0.71 sec) He_a_x.inp -2.798929886 OK ( 0.70 sec) He_a_y.inp -2.798929886 OK ( 0.68 sec) He_a_z.inp -2.798929886 OK ( 0.74 sec) H2O-geo-dos-1.inp -17.11090886 OK ( 1.86 sec) H2O-geo-dos-2.inp -17.11090886 OK ( 1.84 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ot (37 of 381) done in 54.30 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-tddfpt-force-2 h2o_f11.inp -17.08499356 OK ( 7.05 sec) h2o_f12.inp -17.23314439 OK ( 4.91 sec) h2o_f13.inp -17.21133583 OK ( 7.77 sec) h2o_f14.inp -17.07269324 OK ( 10.71 sec) h2o_f15.inp -17.18915026 OK ( 3.95 sec) h2o_f16.inp -17.18920549 OK ( 4.90 sec) h2o_f17.inp -17.20475909 OK ( 5.08 sec) h2o_f18.inp -16.70951394 OK ( 5.77 sec) h2o_f19.inp -17.21016953 OK ( 8.42 sec) h2o_f20.inp -17.18911877 OK ( 4.67 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-tddfpt-force-2 (38 of 381) done in 63.22 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ec-force N2_t01.inp -19.81197882 OK ( 2.37 sec) N2_t02.inp -19.92015749 OK ( 4.54 sec) N2_t03.inp -19.81227606 OK ( 3.58 sec) N2_t04.inp -19.91950765 OK ( 2.35 sec) N2_t05.inp -19.92196332 OK ( 3.86 sec) N2_t06.inp -19.81202341 OK ( 4.79 sec) N2_t07.inp -19.97100201 OK ( 2.06 sec) N2_t08.inp -20.08500709 OK ( 2.11 sec) N2_t08b.inp -20.08500712 OK ( 2.12 sec) N2_t09.inp -20.0881886 OK ( 3.58 sec) N2_t10.inp -20.09743648 OK ( 4.24 sec) N2_t11.inp -19.90321548 OK ( 5.90 sec) N2_t12.inp -19.92765986 OK ( 5.89 sec) N2_t13.inp -19.90313781 OK ( 5.12 sec) N2_t14.inp -19.92723221 OK ( 5.43 sec) N2_t15.inp -19.91843271 OK ( 1.24 sec) N2_t16.inp -19.9184327 OK ( 1.62 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ec-force (39 of 381) done in 60.81 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-embed H2O_H2_pbe.inp -18.32163639 OK ( 4.58 sec) H2O_H2_pbe_mp2.inp -18.31785125 OK ( 6.18 sec) H2O_H2_pbe_rpa_restart.inp -18.36108568 OK ( 3.45 sec) H2_H4_pbe_pbe0_const_pot.inp -2.07842841 OK ( 3.59 sec) H_H_pbe_pbe0_triplet.inp -0.9402972347 OK ( 3.65 sec) H_H_pbe_pbe0_triplet_restart.inp -0.9402972346 OK ( 3.59 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185 OK ( 6.08 sec) H2O_H2_pbe_grid.inp -18.32462498 OK ( 4.54 sec) H_H_pbe_pbe0_triplet_grid.inp -0.9402882654 OK ( 3.17 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.9402882654 OK ( 2.97 sec) H_H_given_embed.inp -0.4908067895 OK ( 1.67 sec) H2O_H2_pbe_baerends_uks.inp -18.32467602 OK ( 6.67 sec) H2O_H2_pbe_FAB.inp -18.38265854 OK ( 6.57 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-embed (40 of 381) done in 56.70 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/xTB/regtest-5 AdeThyvdW.inp -58.89501836 OK ( 22.68 sec) ice.inp -46.30708081 OK ( 5.11 sec) ice2.inp -46.30708081 OK ( 6.97 sec) Ru_geo.inp -7.012725559 OK ( 5.94 sec) ef_stress1.inp - OK ( 4.81 sec) ef_stress2.inp - OK ( 2.07 sec) ef_stress3.inp - OK ( 7.13 sec) ef_stress4.inp - OK ( 2.65 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/xTB/regtest-5 (41 of 381) done in 57.36 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.46109648 OK ( 0.65 sec) UO2-2x2x2-coord-scaled-3.inp -77.46109648 OK ( 0.63 sec) UO2-2x2x2-binary_restart-1.inp -77.45103639 OK ( 0.74 sec) UO2-2x2x2-binary_restart-2.inp -77.42681912 OK ( 0.74 sec) UO2-2x2x2-binary_restart-3.inp -77.40127266 OK ( 0.77 sec) UO2-2x2x2-binary_restart-4.inp -77.38419055 OK ( 0.81 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.4960493 OK ( 0.77 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.4668269 OK ( 0.73 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.4366645 OK ( 0.78 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.4199162 OK ( 0.77 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.45103642 OK ( 0.69 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.42681855 OK ( 0.70 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.4012713 OK ( 0.70 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.38418908 OK ( 0.74 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.4960497 OK ( 0.70 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.4668267 OK ( 0.81 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.4366635 OK ( 0.76 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.4199144 OK ( 0.85 sec) UO2-switch2binary_restart-1.inp -77.42630215 OK ( 0.75 sec) UO2-switch2binary_restart-2.inp -77.37944057 OK ( 0.78 sec) UO2-switch2binary_restart-3.inp -77.3721605 OK ( 0.77 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.4211841 OK ( 0.93 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437601 OK ( 0.84 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.4369699 OK ( 1.12 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.4402982 OK ( 0.99 sec) UO2-2x2x2-non-harm-cs.inp -118.4712072 OK ( 1.22 sec) UO2-2x2x2-genpot_units.inp -77.46109643 OK ( 0.76 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.44736163 OK ( 0.73 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.42355055 OK ( 0.75 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.4966764 OK ( 0.70 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468201 OK ( 0.88 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.45104347 OK ( 0.69 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.42293359 OK ( 0.95 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.5083796 OK ( 0.72 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726 OK ( 0.87 sec) UO2-2x2x2-cascade-1.inp -77.22332465 OK ( 1.41 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.45104347 OK ( 0.66 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799 OK ( 0.75 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.40035438 OK ( 0.72 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.45103639 OK ( 0.76 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.4630668 OK ( 0.75 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.40215717 OK ( 0.69 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.44736163 OK ( 0.76 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476 OK ( 0.74 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.40061412 OK ( 0.77 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.45103639 OK ( 0.67 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.4630674 OK ( 0.73 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.4021626 OK ( 0.70 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.44841677 OK ( 0.74 sec) UO2-2x2x2-geo_opt-cg.inp -77.44841677 OK ( 0.70 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.44841677 OK ( 0.76 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.5301588 OK ( 1.24 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.5301588 OK ( 0.74 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.5301588 OK ( 0.73 sec) UO2-4x4x4-fixd.inp -619.5881548 OK ( 1.04 sec) UO2-4x4x4-cs-fixd.inp 0.008410095 OK ( 1.18 sec) UO2-4x4x4-cs-fixd-restart.inp 0.01765517 OK ( 1.31 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.04107616 OK ( 1.48 sec) UO2-4x4x4-cs-fixd-npt.inp 0.04598688 OK ( 1.14 sec) UO2-Morelon-5x5x5-cell_opt.inp -1210.562919 OK ( 1.68 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-7-2 (42 of 381) done in 50.66 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 2.62 sec) hcn_ts_r.inp 0.0841824083 OK ( 2.46 sec) hcn_ts_kdimer.inp -0.000664845 OK ( 2.25 sec) hcn_ts_fix_e.inp -0.0641023959 OK ( 4.16 sec) hcn_ts_fix_x.inp 1.22 OK ( 4.36 sec) hcn_ts_fix_y.inp -0.0003 OK ( 4.52 sec) hcn_ts_fix_z.inp - OK ( 4.56 sec) hcn_md.inp -16.50121472 OK ( 3.20 sec) hcn_meta_coord.inp -16.65113632 OK ( 3.20 sec) hcn_meta_chaincoord.inp -16.64019903 OK ( 3.34 sec) hcn_meta_chaincoord_kind.inp -16.64019903 OK ( 3.35 sec) H2O_meta_pop.inp -17.15519738 OK ( 3.06 sec) H2O_meta_langevin.inp -17.1684057 OK ( 3.81 sec) Au13ico_mtd.inp -433.3235579 OK ( 3.78 sec) Au12_rmsd_AB_mtd.inp -397.7948188 OK ( 3.06 sec) Au12_rmsd_A_mtd.inp -397.77607 OK ( 2.95 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gpw-2-3 (43 of 381) done in 54.68 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gapw_xc CO.inp -21.82227245 OK ( 1.02 sec) Be_GAPW_XC.inp -14.0421983 OK ( 0.78 sec) c8_gapw_xc.inp -44.14346557 OK ( 2.63 sec) c8_pmix_gapw_xc.inp -44.86126204 OK ( 3.69 sec) H2O_allnopaw.inp -17.12295203 OK ( 1.72 sec) h2o_dist.inp -17.1054542 OK ( 1.58 sec) H2O-gapw-xc.inp -17.16011166 OK ( 0.83 sec) H2O-gapw_xc-gth.inp -17.16004268 OK ( 0.90 sec) H2O-gapw-gth-pvh.inp -17.16011166 OK ( 0.89 sec) H2O_Hnopaw_pp.inp -14.68017866 OK ( 0.75 sec) H2O_Onopaw_gop.inp -17.10812477 OK ( 2.18 sec) H2O_Onopaw.inp -17.10649913 OK ( 1.91 sec) H2O_uniform_efield_GAPW.inp -17.16886463 OK ( 1.57 sec) H2S-gapw-gop.inp -11.25677948 OK ( 1.30 sec) H2S-gapw-gop-ot.inp -11.25781831 OK ( 1.31 sec) H2S-gapw.inp -11.26889654 OK ( 0.82 sec) H2S-gapw-ot.inp -11.03322843 OK ( 0.87 sec) He2-all.inp -5.046943276 OK ( 0.88 sec) He2-all-md.inp -5.05329396 OK ( 2.05 sec) HF_all_voronoi.inp -24.54186566 OK ( 2.08 sec) HF_gapw_TPSS.inp -24.90253989 OK ( 3.35 sec) HF_voronoi.inp -24.76676883 OK ( 4.68 sec) H_hf_gapw_forcepaw.inp -0.4245055697 OK ( 1.29 sec) H_hf_gapw_nopaw_full.inp -0.4245055697 OK ( 1.36 sec) H_hf_gapw_nopaw.inp -0.4245055697 OK ( 1.40 sec) Na_atom.inp -45.82990213 OK ( 0.90 sec) H2O_constant_extpot_GAPW.inp -17.16874448 OK ( 1.57 sec) H2O_gpw_full_gapw.inp -17.10712932 OK ( 2.33 sec) H2O_gpw.inp -17.10712932 OK ( 2.26 sec) Li-ROKS.inp -6.955858204 OK ( 1.08 sec) NO2-ROKS.inp -41.76059266 OK ( 1.51 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gapw_xc (44 of 381) done in 51.49 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-p-efield H2O-field-gopt.inp -16.82099421 OK ( 1.54 sec) H2O-field-gopt-lsd.inp -16.84348813 OK ( 2.00 sec) H2O-field.inp -15.9032015 OK ( 0.85 sec) H2O-field-lsd.inp -15.92914916 OK ( 0.98 sec) H2O-field-list.inp -17.10957882 OK ( 7.22 sec) HF-field.inp -24.70767796 OK ( 2.39 sec) HF-field-gopt.inp -24.70292863 OK ( 5.65 sec) HF-field-debug.inp - OK ( 10.02 sec) HF-dfilter-debug.inp - OK ( 6.15 sec) HF-dfield-gopt.inp -24.70417206 OK ( 4.40 sec) HF-dfield.inp -24.7040434 OK ( 2.68 sec) HF-dfield-debug.inp - OK ( 5.50 sec) HF-loc-field.inp -24.70412191 OK ( 2.47 sec) HF-loc-field-gopt.inp -24.72100063 OK ( 6.08 sec) HF-loc-field-debug.inp - OK ( 6.32 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-p-efield (45 of 381) done in 64.24 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/SIRIUS/regtest-1 Au.inp -147.2255667 OK ( 9.02 sec) Fe.inp -253.6373519 OK ( 8.09 sec) Fe_dos.inp -253.6373519 OK ( 7.99 sec) He-full-potential.inp -2.835107806 OK ( 9.58 sec) SrVO.inp -156.3767296 OK ( 9.11 sec) LiF.inp -36.65852949 OK ( 3.17 sec) N2.inp -16.57213768 OK ( 6.28 sec) Fe-upf.inp -324.5431617 OK ( 11.04 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/SIRIUS/regtest-1 (46 of 381) done in 64.29 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-pao-1 H2_ref.inp -1.160920967 OK ( 0.96 sec) H2_pao_exp.inp -1.16092089 OK ( 6.88 sec) H2_pao_fock.inp -1.160920879 OK ( 6.33 sec) H2_pao_rotinv.inp -1.160920882 OK ( 2.26 sec) H2_pao_gth.inp -1.160920854 OK ( 4.33 sec) H2_pao_equi.inp -1.16092089 OK ( 7.34 sec) H2_pao_MD.inp -1.160856221 OK ( 2.75 sec) H2_pao_exp_checkgrad.inp - OK ( 1.62 sec) H2_pao_fock_checkgrad.inp - OK ( 2.25 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.66 sec) H2_pao_gth_checkgrad.inp - OK ( 4.49 sec) H2_pao_equi_checkgrad.inp - OK ( 1.61 sec) H2_pao_fock_checkforces.inp - OK ( 2.00 sec) H2_pao_rotinv_checkforces.inp - OK ( 2.05 sec) H2O_hybrid_ML.inp -17.18737892 OK ( 1.18 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-pao-1 (47 of 381) done in 47.71 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.87501 OK ( 1.06 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.16 sec) H2O-B3LYP-full.inp 519.822873 OK ( 3.09 sec) H2O-B3LYP-full-restart.inp - OK ( 0.92 sec) H2O-projection-mo.inp - OK ( 4.51 sec) H2O-projection-mo-emd.inp - OK ( 5.81 sec) CO-PBE0.inp 519.471902 OK ( 2.62 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 3.76 sec) H2O-32-ot_solver.inp 500.422869 OK ( 5.29 sec) Ne-pbc-truncated.inp - RUNTIME FAIL ( 2.25 sec) Ne-pbc-truncated-tc_metric.inp 890.78082 OK ( 2.34 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 1.68 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 1.90 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 1.97 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 7.30 sec) CH3-PBE-uks.inp 265.242788 OK ( 5.10 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 1.58 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 1.70 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-xastdp (48 of 381) done in 54.03 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-dcdft-force N2_t01.inp -19.81197882 OK ( 2.44 sec) N2_t02.inp -19.91899995 OK ( 3.74 sec) N2_t03.inp -19.81087922 OK ( 2.39 sec) N2_t04.inp -19.91950765 OK ( 2.12 sec) N2_t05.inp -19.59707262 OK ( 2.05 sec) N2_t06.inp -19.79453105 OK ( 2.24 sec) N2_t07.inp -19.51844525 OK ( 1.50 sec) N2_t08.inp -19.7947746 OK ( 2.24 sec) N2_t09.inp -19.91097456 OK ( 3.04 sec) N2_t10.inp -19.91089402 OK ( 2.55 sec) N2_t11.inp -19.80703852 OK ( 2.99 sec) N2_t12.inp -19.80703802 OK ( 2.50 sec) N2_t13.inp -19.89045434 OK ( 3.73 sec) N2_t14.inp -19.8904688 OK ( 3.31 sec) N2_t15.inp -19.89446265 OK ( 3.93 sec) N2_t16.inp -19.89447305 OK ( 3.80 sec) N2_t17.inp -19.91707339 OK ( 1.39 sec) N2_t18.inp -19.91707344 OK ( 1.46 sec) dipole.inp - OK ( 1.91 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-dcdft-force (49 of 381) done in 49.31 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.623765 OK ( 1.76 sec) ZrF2-PM6.inp -986.0593459 OK ( 1.03 sec) Hg_cat.inp -17.608732 OK ( 0.73 sec) Hg_dicat.inp 679.8632992 OK ( 0.54 sec) Hg_dicat2.inp 679.8632992 OK ( 0.63 sec) Hg_dicat3.inp 679.8632992 OK ( 0.64 sec) Fe2.inp -841.181107 OK ( 0.83 sec) FeC.inp -545.0581636 OK ( 0.76 sec) FeH_1cat.inp -427.8308881 OK ( 0.78 sec) FeH_7cat.inp -144.3256927 OK ( 0.87 sec) FeH_8cat.inp -46.77363825 OK ( 0.76 sec) FeH_9cat.inp 11798.83944 OK ( 0.74 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33142 OK ( 1.67 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.623765 OK ( 1.60 sec) CH3Cl2.inp -675.2459016 OK ( 1.30 sec) c2h5cl.inp -567.9566287 OK ( 4.90 sec) sio2.inp -655.2614716 OK ( 2.39 sec) stp1.inp -1789.847133 OK ( 0.70 sec) stp2.inp -1866.81 OK ( 0.68 sec) stp3.inp -1830.577374 OK ( 0.68 sec) stp4.inp -1855.59206 OK ( 0.64 sec) stp6.inp -1789.847133 OK ( 0.64 sec) scan_zn_1w_cp2k.inp -282.3112995 OK ( 1.72 sec) zn_1w_debug.inp -329.2945494 OK ( 6.45 sec) H2O-32.inp -10178.11028 OK ( 1.96 sec) O2-UKS-MNDO-relax_multip.inp -641.5977811 OK ( 0.84 sec) 2h2o_disp1.inp -649.0517455 OK ( 0.62 sec) 2h2o_disp2.inp -649.0517455 OK ( 0.66 sec) 2h2o_disp3.inp -649.1404769 OK ( 0.78 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/SE/regtest-2-2 (50 of 381) done in 38.29 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.348578849 OK ( 3.18 sec) CH3-BP-MO_NO_DIAG.inp -7.348578849 OK ( 3.16 sec) CH3-BP-CAUCHY.inp -7.348578849 OK ( 3.34 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244368 OK ( 2.39 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.5056052759 OK ( 4.44 sec) H2O-ADMMP-OPTX.inp -16.84585714 OK ( 1.88 sec) O2-triplet-ADMMS.inp -31.31453545 OK ( 3.92 sec) MD-1.inp -8.052122225 OK ( 5.99 sec) H2-geo-ALL.inp -1.155603004 OK ( 5.48 sec) MD-2-ALL.inp -8.053185719 OK ( 5.81 sec) H2-geo-XC.inp -1.152015742 OK ( 6.13 sec) H2O-ADMMP-XC.inp -16.85600729 OK ( 1.93 sec) H2O-admm-emd.inp -16.76067354 OK ( 3.60 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-admm-gapw (51 of 381) done in 51.25 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gpw-8 bug_ai_moments.inp 0.2839176 OK ( 0.79 sec) si8_broy_stm.inp -30.92831595 OK ( 1.36 sec) si8_broy_wc.inp 1902.198023 OK ( 4.27 sec) si8_broy_wc_crazy.inp 149.9751539 OK ( 4.89 sec) si8_broy_wc_crazy_ene.inp 154.4040135 OK ( 5.33 sec) si8_broy_dav_t300.inp -30.97124289 OK ( 1.33 sec) si8_broy_dav_t300_r.inp -31.06536105 OK ( 1.60 sec) si8_broy_dav_t5000_r.inp -31.15851464 OK ( 1.31 sec) si8_broy_dav_t300_lsd.inp -30.97300207 OK ( 1.84 sec) si8_broy_std_md.inp -31.06548771 OK ( 2.24 sec) si8_broy_dav_md.inp -31.07283551 OK ( 2.23 sec) si8_broy_davsparse_md.inp -31.06607603 OK ( 2.07 sec) si8_broy_ch.inp -30.95911274 OK ( 1.73 sec) mao_1.inp -34.30168602 OK ( 4.43 sec) mao_2.inp -34.30168602 OK ( 4.08 sec) mao_3.inp -34.30168602 OK ( 4.42 sec) mao_4.inp -16.76483187 OK ( 4.25 sec) mao_5.inp -17.15424637 OK ( 1.58 sec) local_energy.inp -34.30165996 OK ( 1.85 sec) local_stress.inp -31.06560243 OK ( 3.20 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gpw-8 (52 of 381) done in 54.79 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ed 2H2O_eda.inp - OK ( 2.24 sec) H2O_ed.inp - OK ( 1.55 sec) H2O_hyb.inp - OK ( 1.85 sec) H2O_gapw.inp - OK ( 1.77 sec) H2O_gapw_at.inp - OK ( 1.70 sec) H2O_mgga.inp - OK ( 2.27 sec) H2O_mgga_at.inp - OK ( 2.35 sec) H2O_mgga_gapw.inp - OK ( 2.77 sec) H2O_gapw_all.inp - OK ( 1.00 sec) H2O_gapw_xc.inp - OK ( 1.59 sec) H2O_gapw_xc_at.inp - OK ( 1.58 sec) H2O_at.inp - OK ( 1.12 sec) H2O_at_2.inp - OK ( 1.18 sec) H2O_D3.inp - OK ( 1.81 sec) H2O_cc.inp - OK ( 3.02 sec) si8_pmix.inp - OK ( 10.16 sec) si8_pmix_at.inp - OK ( 1.90 sec) H2O_detail.inp - OK ( 0.86 sec) H2O_canon.inp - OK ( 1.28 sec) H2O_hyb_detail.inp - OK ( 1.99 sec) H2O_ewald.inp - OK ( 1.29 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ed (53 of 381) done in 45.27 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-kp-2 Ar_1.inp - OK ( 6.94 sec) Ar_2.inp -1055.791708 OK ( 1.02 sec) Ar_3.inp -1055.305264 OK ( 0.93 sec) Al_1_4.inp -8.279315966 OK ( 5.32 sec) H_sym.inp - OK ( 0.93 sec) cc1.inp -45.6476139 OK ( 5.32 sec) cc2.inp -46.0362557 OK ( 5.80 sec) C_bs.inp -11.26359819 OK ( 1.07 sec) C_band1.inp -45.08915811 OK ( 2.46 sec) C_band2.inp -45.08915811 OK ( 2.31 sec) C_band3.inp -45.08903831 OK ( 3.00 sec) ccn1.inp 12.8456 OK ( 2.18 sec) ccn2.inp 12.8456 OK ( 2.91 sec) ccn3.inp 3.7586 OK ( 1.36 sec) ccn4.inp 3.7586 OK ( 1.82 sec) cc2_lri.inp -55.63725191 OK ( 3.90 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-kp-2 (54 of 381) done in 47.27 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408423 OK ( 2.46 sec) wfn_mix_1.inp -16.04727679 OK ( 1.43 sec) wfn_mix_2.inp -17.19408423 OK ( 4.34 sec) wfn_mix_3.inp -17.19408423 OK ( 2.43 sec) wfn_mix_4.inp -17.19408423 OK ( 2.33 sec) wfn_mix_loc-0.inp -17.18852592 OK ( 3.54 sec) wfn_mix_loc-1.inp -16.86459884 OK ( 1.88 sec) wfn_mix_loc-2.inp - OK ( 2.04 sec) wfn_mix_loc-3.inp - OK ( 2.12 sec) wfn_mix_loc_mark-0.inp -17.18852592 OK ( 3.65 sec) wfn_mix_loc_mark-1.inp -16.75084005 OK ( 1.19 sec) H2O_excit_emd.inp -16.6780673 OK ( 2.67 sec) H2O-delta-01.inp -16.81088193 OK ( 3.41 sec) H2O-delta-02.inp -17.17819891 OK ( 1.96 sec) H2O-delta-03.inp -16.81088186 OK ( 3.36 sec) H2O-delta-04.inp -17.17819855 OK ( 1.97 sec) H2O_added_mos_emd.inp -17.16616426 OK ( 1.63 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-rtp-3 (55 of 381) done in 42.39 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228 OK ( 5.36 sec) C-HF-q4-semi.inp 7.453233064 OK ( 3.19 sec) C-rsPBE-q4-semi.inp 7.373876009 OK ( 3.51 sec) C-rsPBE-q4-num.inp 7.373875902 OK ( 1.77 sec) C-rsPBE-q4-num-herm.inp 7.373875951 OK ( 1.40 sec) H-B3LYP-q1.inp 2.542863356 OK ( 5.38 sec) O-B97-q6.inp 30.4819188 OK ( 4.32 sec) O-PBE0-q6.inp 2038.860444 OK ( 2.69 sec) O_KG.inp 0.09385716531 OK ( 0.54 sec) C_nlcc_1.inp -6.84135038 OK ( 0.55 sec) C_nlcc_2.inp -6.886838337 OK ( 0.68 sec) C_nlcc_3.inp 21.52221812 OK ( 2.94 sec) C_nlcc_4.inp 1463.241293 OK ( 8.57 sec) upf1.inp -5.352864658 OK ( 0.66 sec) upf2.inp -5.36388612 OK ( 0.67 sec) ecp1.inp -5.362932802 OK ( 0.52 sec) ecp2.inp -5.362932802 OK ( 0.53 sec) ecp3.inp -14.88276637 OK ( 0.60 sec) C_basis1.inp -37.74772165 OK ( 0.59 sec) C_basis2.inp -37.72883537 OK ( 0.56 sec) C_basis3.inp -13.92378274 OK ( 0.62 sec) C_grb.inp -5.360945665 OK ( 0.69 sec) C_grb2.inp -5.360945665 OK ( 0.72 sec) Li_NLCC.inp 0.5527955347 OK ( 1.24 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/ATOM/regtest-pseudo (56 of 381) done in 48.29 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.60 sec) c_32_B6Cu.inp - OK ( 0.61 sec) c_32_BaHg11.inp - OK ( 0.62 sec) c_32_bcc.inp - OK ( 0.59 sec) c_32_bcristobalite.inp - OK ( 0.67 sec) c_32_Ca33Ge.inp - OK ( 0.57 sec) c_32_Ca7Ge.inp - OK ( 0.71 sec) c_32_causterite.inp - OK ( 0.57 sec) c_32_cferrite.inp - OK ( 0.90 sec) c_32_Cr23C6.inp - OK ( 0.82 sec) c_32_Cr3Si.inp - OK ( 0.52 sec) c_32_CsCl.inp - OK ( 0.57 sec) c_32_Cu2Mg.inp - OK ( 0.64 sec) c_32_Cu3Au.inp - OK ( 0.54 sec) c_32_diamond.inp - OK ( 0.56 sec) c_32_F3W3C.inp - OK ( 0.65 sec) c_32_fcc.inp - OK ( 0.59 sec) c_32_ferrite.inp - OK ( 0.62 sec) c_32_fluorite.inp - OK ( 0.68 sec) c_32_Ga4Ni3.inp - OK ( 0.68 sec) c_32_hausterite.inp - OK ( 0.66 sec) c_32_Heusler.inp - OK ( 0.68 sec) c_32_hferrite16.inp - OK ( 0.59 sec) c_32_hferrite54.inp - OK ( 0.63 sec) c_32_La2O3.inp - OK ( 0.58 sec) c_32_NaCl.inp - OK ( 0.67 sec) c_32_NbO.inp - OK ( 0.54 sec) c_32_NiTi2.inp - OK ( 0.63 sec) c_32_Pt3O4.inp - OK ( 0.59 sec) c_32_Sb2Tl7.inp - OK ( 0.57 sec) c_32_Si34.inp - OK ( 0.66 sec) c_32_Si46.inp - OK ( 0.59 sec) c_32_spinel.inp - OK ( 0.64 sec) c_32_UB12.inp - OK ( 0.61 sec) c_3_Te.inp - OK ( 0.52 sec) c_4_PbZrO3.inp - OK ( 0.52 sec) c_5_AgAuTe4.inp - OK ( 0.56 sec) c_5_AlCl3.inp - OK ( 0.52 sec) c_5_AsCu3S4.inp - OK ( 0.56 sec) c_5_aSe.inp - OK ( 0.56 sec) c_5_AsGa.inp - OK ( 0.53 sec) c_5_AsK3S4.inp - OK ( 0.56 sec) c_5_Au5Mn2.inp - OK ( 0.58 sec) c_5_AuTe2.inp - OK ( 0.55 sec) c_5_B2Pd5.inp - OK ( 0.54 sec) c_5_bSe.inp - OK ( 0.58 sec) c_5_CdTe.inp - OK ( 0.52 sec) c_5_CeNiC2.inp - OK ( 0.50 sec) c_5_CuO.inp - OK ( 0.57 sec) c_5_FeCaSi2O6.inp - OK ( 0.56 sec) c_5_GeS2.inp - OK ( 0.55 sec) c_5_HgBr2.inp - OK ( 0.56 sec) c_5_KClO3.inp - OK ( 0.52 sec) c_5_NiTi.inp - OK ( 0.50 sec) c_5_O2.inp - OK ( 0.55 sec) c_5_P84.inp - OK ( 0.61 sec) c_5_PdSn2.inp - OK ( 0.50 sec) c_5_Pu.inp - OK ( 0.58 sec) c_5_ZrO2.inp - OK ( 0.57 sec) c_7_AgZn.inp - OK ( 0.54 sec) c_7_BiI3.inp - OK ( 0.61 sec) c_7_cubane.inp - OK ( 0.57 sec) c_7_FeTiO3.inp - OK ( 0.52 sec) c_7_PdAl.inp - OK ( 0.60 sec) c_8_AlF3.inp - OK ( 0.57 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-sym-4 (57 of 381) done in 38.43 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QMMM/QS/regtest-1 Ar-qmmm.inp -5.238772053 OK ( 0.66 sec) H2O-qmmm-gauss-1.inp -16.55275159 OK ( 6.18 sec) H2O-qmmm-gauss-2.inp -16.8618885 OK ( 0.87 sec) H2O-qmmm-gauss-3.inp -16.83342021 OK ( 0.88 sec) H2O-qmmm-gauss-4.inp -16.82015049 OK ( 1.19 sec) H2O-qmmm-gauss-5.inp -16.8618885 OK ( 0.81 sec) H2O-qmmm-gauss-6.inp -16.78375982 OK ( 0.82 sec) H2O-qmmm-gauss-7.inp -16.8989648 OK ( 0.88 sec) H2O-qmmm-gauss-8.inp -16.87501328 OK ( 0.83 sec) H2O-qmmm-gauss-9.inp -16.69361999 OK ( 0.78 sec) H2O-qmmm-gauss-10.inp -16.76034008 OK ( 0.76 sec) H2O-qmmm-gauss-11.inp -16.59777214 OK ( 0.92 sec) H2O-qmmm-gauss-12.inp -16.85836829 OK ( 0.83 sec) H2O-qmmm-gauss-13.inp -16.67363982 OK ( 1.07 sec) H2O-qmmm-none-1.inp -16.89848143 OK ( 1.09 sec) H2O-qmmm-gauss-14.inp -17.18084344 OK ( 1.90 sec) H2O-qmmm-gauss-15.inp -17.15910596 OK ( 0.87 sec) H2O-qmmm-gauss-16.inp -17.18081304 OK ( 1.12 sec) H2O-qmmm-gauss-17.inp -17.18082639 OK ( 1.09 sec) H2O-qmmm-gauss-18.inp -17.43281064 OK ( 1.47 sec) H2O-qmmm-gauss-19.inp -17.43281064 OK ( 1.57 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414 OK ( 5.94 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.1955262 OK ( 8.04 sec) H2O-qmmm-noelectrostatics.inp -16.86180642 OK ( 0.88 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QMMM/QS/regtest-1 (58 of 381) done in 41.45 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-dcdft-stress N2_t01.inp 327841.0137 OK ( 1.57 sec) N2_t02.inp 327915.2051 OK ( 1.43 sec) N2_t03.inp 327261.4346 OK ( 2.06 sec) N2_t04.inp 327915.2051 OK ( 1.51 sec) N2_t05.inp 276973.1451 OK ( 2.35 sec) N2_t06.inp -5025303.313 OK ( 1.99 sec) N2_t07.inp -5033707.601 OK ( 1.60 sec) N2_t08.inp -5025249.325 OK ( 2.23 sec) N2_t09.inp 687212.874 OK ( 3.26 sec) N2_t10.inp 690331.362 OK ( 3.44 sec) N2_t11.inp -4607465.488 OK ( 2.29 sec) N2_t12.inp -4607641.134 OK ( 2.10 sec) N2_t13.inp -4978537.942 OK ( 3.09 sec) N2_t14.inp -4978538.212 OK ( 3.33 sec) N2_t15.inp -4981203.985 OK ( 4.54 sec) N2_t16.inp -4981203.975 OK ( 4.38 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-dcdft-stress (59 of 381) done in 41.18 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.0678252853 OK ( 0.61 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.05139945659 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.04178742499 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.05821330393 OK ( 0.59 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.05251937349 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.03609354478 OK ( 0.57 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.0264861286 OK ( 0.57 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.04291200754 OK ( 0.57 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.0498707224 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.03344489369 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.02384080977 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.04026668872 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.0497845867 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.03335875799 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.02375481959 OK ( 0.59 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.04018069854 OK ( 0.59 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.03976740626 OK ( 0.60 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.03553466446 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.02803934178 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.03227213372 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.02446149445 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.02022875265 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.01273804539 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.01697083734 OK ( 0.60 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.02181284336 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.01758010156 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.01009272656 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.01432551851 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.02172670766 OK ( 0.59 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.01749396586 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.01000673638 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.01423952833 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.02523848585 OK ( 0.59 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.02377961935 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.01945936001 OK ( 0.59 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.02091827657 OK ( 0.61 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574038 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707539 OK ( 0.59 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063626 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980182 OK ( 0.59 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922947 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056448 OK ( 0.59 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744798 OK ( 0.62 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661354 OK ( 0.62 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249 OK ( 0.61 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.00573892075 OK ( 0.59 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616 OK ( 0.62 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.01773146554 OK ( 0.60 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.01773817325 OK ( 0.60 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.01606379995 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.0160571423 OK ( 0.61 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728 OK ( 0.61 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261438 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.0007625035672 OK ( 0.59 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.0007558459152 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.0002230973627 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.0002163896534 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815261 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472913 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.00030923306 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.0003025253507 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094 OK ( 0.55 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-excl-R (60 of 381) done in 37.18 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp - RUNTIME FAIL ( 3.11 sec) evGW_H2O_PBE_default_values.inp 17.5131 OK ( 2.60 sec) G0W0_H2O_PBE_GAPW.inp - RUNTIME FAIL ( 3.32 sec) G0W0_H2O_PBE0.inp - RUNTIME FAIL ( 4.10 sec) G0W0_H2O_PBE0_30_pts.inp 15.6066 OK ( 4.22 sec) G0W0_H2O_PBE0_30_pts_minimax_regularization.inp 15.965 OK ( 4.12 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp - RUNTIME FAIL ( 2.84 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp - RUNTIME FAIL ( 3.52 sec) G0W0_H2O_PBE_periodic.inp 16.5558 OK ( 5.91 sec) G0W0_H2O_PBE_cholesky_off.inp 18.9691 OK ( 5.45 sec) G0W0_OH_PBE.inp - RUNTIME FAIL ( 4.95 sec) G0W0_OH_PBE_svd.inp 11.7935 OK ( 4.29 sec) G0W0_OH_PBE_ADMM.inp - RUNTIME FAIL ( 5.83 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw-cubic (61 of 381) done in 54.27 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ec-stress N2_t01.inp 326443.5668 OK ( 1.31 sec) N2_t02.inp 326450.5789 OK ( 1.63 sec) N2_t03.inp 325833.1509 OK ( 2.13 sec) N2_t04.inp 327026.9706 OK ( 1.56 sec) N2_t05.inp -4999182.642 OK ( 3.41 sec) N2_t06.inp -5026118.086 OK ( 3.65 sec) N2_t07.inp -5097065.62 OK ( 1.36 sec) N2_t08.inp -4400202.654 OK ( 1.46 sec) N2_t08b.inp -5042434.3 OK ( 1.97 sec) N2_t09.inp -5062002.164 OK ( 3.25 sec) N2_t10.inp -4395820.902 OK ( 2.76 sec) N2_t11.inp -4992817.68 OK ( 3.31 sec) N2_t12.inp -5693682.745 OK ( 5.56 sec) N2_t13.inp -5686938.952 OK ( 4.77 sec) N2_t14.inp -5692088.322 OK ( 4.78 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ec-stress (62 of 381) done in 42.90 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.53 sec) c_27_CdSb.inp - OK ( 0.53 sec) c_27_Cementite.inp - OK ( 0.56 sec) c_27_CNCl.inp - OK ( 0.54 sec) c_27_Co2Si.inp - OK ( 0.54 sec) c_27_CrB.inp - OK ( 0.59 sec) c_27_Cu3Sb.inp - OK ( 0.57 sec) c_27_CuSbS2.inp - OK ( 0.54 sec) c_27_CuTe.inp - OK ( 0.60 sec) c_27_Fe2C.inp - OK ( 0.53 sec) c_27_FeB.inp - OK ( 0.53 sec) c_27_FeS2.inp - OK ( 0.58 sec) c_27_Ga3Pt5.inp - OK ( 0.54 sec) c_27_GeS.inp - OK ( 0.52 sec) c_27_gPu.inp - OK ( 0.54 sec) c_27_HgCl2.inp - OK ( 0.53 sec) c_27_I2.inp - OK ( 0.51 sec) c_27_KCNS.inp - OK ( 0.57 sec) c_27_MgB2C2.inp - OK ( 0.59 sec) c_27_MgB4.inp - OK ( 0.54 sec) c_27_MnP.inp - OK ( 0.62 sec) c_27_MoPt2.inp - OK ( 0.57 sec) c_27_PbCl2.inp - OK ( 0.53 sec) c_27_PtSn4.inp - OK ( 0.61 sec) c_27_ReSi2.inp - OK ( 0.57 sec) c_27_Sb2O3.inp - OK ( 0.52 sec) c_27_Sb2S3.inp - OK ( 0.60 sec) c_27_sGa.inp - OK ( 0.56 sec) c_27_SnS.inp - OK ( 0.53 sec) c_27_SSi2.inp - OK ( 0.56 sec) c_27_TiO2.inp - OK ( 0.56 sec) c_27_TiS2.inp - OK ( 0.54 sec) c_27_TlF.inp - OK ( 0.63 sec) c_28_aHg.inp - OK ( 0.56 sec) c_28_arsenic.inp - OK ( 0.60 sec) c_28_bPo.inp - OK ( 0.60 sec) c_28_CO.inp - OK ( 0.55 sec) c_28_corundum.inp - OK ( 0.56 sec) c_28_CoU.inp - OK ( 0.61 sec) c_28_CuPt.inp - OK ( 0.60 sec) c_28_Ga4Ni.inp - OK ( 0.56 sec) c_28_NH3.inp - OK ( 0.60 sec) c_28_NiSSb.inp - OK ( 0.59 sec) c_29_Al12W.inp - OK ( 0.57 sec) c_29_aN2.inp - OK ( 0.54 sec) c_29_BC8.inp - OK ( 0.56 sec) c_29_bixbyite.inp - OK ( 0.58 sec) c_29_SC16.inp - OK ( 0.59 sec) c_29_skutterudite.inp - OK ( 0.56 sec) c_2_aPu.inp - OK ( 0.56 sec) c_2_Cf.inp - OK ( 0.60 sec) c_2_P2I4.inp - OK ( 0.51 sec) c_31_aMn.inp - OK ( 0.60 sec) c_31_AsCu3S4.inp - OK ( 0.54 sec) c_31_C3Pu2.inp - OK ( 0.55 sec) c_31_cl16.inp - OK ( 0.55 sec) c_31_Cu5Zn8.inp - OK ( 0.58 sec) c_31_Fe4C.inp - OK ( 0.52 sec) c_31_MgAgAs.inp - OK ( 0.56 sec) c_31_MgSnCu4.inp - OK ( 0.59 sec) c_31_SiF4.inp - OK ( 0.52 sec) c_31_sulvanite.inp - OK ( 0.59 sec) c_31_zincblende.inp - OK ( 0.55 sec) c_32_Ag2O.inp - OK ( 0.55 sec) c_32_aPo.inp - OK ( 0.59 sec) c_32_aReO3.inp - OK ( 0.56 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-sym-3 (63 of 381) done in 37.11 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.06387978907 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.04744725265 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.04108895606 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.05752149266 OK ( 0.59 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.04857387726 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.03214134084 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.02578765968 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.04222019627 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.04592522616 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.02949268975 OK ( 0.66 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.02314234085 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.03957487745 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.04583909047 OK ( 0.60 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.02940655405 OK ( 0.57 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.02305635067 OK ( 0.59 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.03948888726 OK ( 0.57 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.03582191002 OK ( 0.57 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.03158246052 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.02734087286 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.03158032245 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.02051599821 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.01627654871 OK ( 0.57 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.01203957647 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.01627902607 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.01786734712 OK ( 0.61 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.01362789762 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642 OK ( 0.57 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.01363370724 OK ( 0.61 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.01778121143 OK ( 0.60 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.01354176192 OK ( 0.60 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267461 OK ( 0.57 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.01354771706 OK ( 0.57 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.02129298962 OK ( 0.59 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.01982741541 OK ( 0.59 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.01876089109 OK ( 0.60 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.0202264653 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806 OK ( 0.60 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703 OK ( 0.59 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.0008142758753 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083 OK ( 0.59 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018 OK ( 0.57 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.00178671681 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.0007282856936 OK ( 0.57 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859902 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.01378596931 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.01378596931 OK ( 0.57 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.01536533103 OK ( 0.62 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.01536533103 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503 OK ( 0.60 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -6.403464473e-05 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -6.403464472e-05 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183 OK ( 0.59 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183 OK ( 0.61 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291 OK ( 0.58 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274365 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274365 OK ( 0.56 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-excl-G (64 of 381) done in 36.82 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/SE/regtest H2O-MNDO.inp -351.4106285 OK ( 0.56 sec) c2h4.inp -311.7837339 OK ( 0.60 sec) ch2o.inp -475.5869878 OK ( 0.57 sec) ch4.inp -180.0547149 OK ( 0.58 sec) ch4-restart.inp -180.0547149 OK ( 0.57 sec) h2o.inp -348.5620132 OK ( 0.72 sec) h2o_lsd.inp -348.5620132 OK ( 0.77 sec) h2op.inp -325.3545797 OK ( 0.60 sec) hcn.inp -346.4968612 OK ( 0.60 sec) hf.inp -499.9850666 OK ( 0.74 sec) nh4.inp -256.9896545 OK ( 0.62 sec) st.inp -2068.332961 OK ( 0.90 sec) ch4-ot.inp -180.0538543 OK ( 0.72 sec) h2o_lsd-ot.inp -348.5620131 OK ( 3.43 sec) O-ROKS.inp -316.09952 OK ( 0.53 sec) O2-ROKS.inp -641.5694794 OK ( 0.75 sec) NO2-ROKS.inp -746.4119575 OK ( 0.69 sec) c2h4_rm1.inp -306.7650672 OK ( 0.56 sec) h2op_2.inp -329.2584342 OK ( 1.00 sec) h2po4.inp -2630.346133 OK ( 2.18 sec) geom.inp -5484.981154 OK ( 2.83 sec) b2h6_pm6.inp -191.2693215 OK ( 0.75 sec) ch2o_pm6.inp -440.2305129 OK ( 0.64 sec) hcn_pm6.inp -314.5286831 OK ( 0.63 sec) H2O-MNDOD.inp -351.4106285 OK ( 0.77 sec) hcl.inp -277.9825332 OK ( 0.53 sec) brcl.inp -421.7043924 OK ( 0.56 sec) sih_x.inp -96.26092844 OK ( 0.62 sec) sih_y.inp -96.26092844 OK ( 0.57 sec) tio.inp -349.2495412 OK ( 0.65 sec) tio_noheader.inp -349.2495412 OK ( 0.61 sec) H2O-MNDO-si.inp -351.4106285 OK ( 0.56 sec) H2O-MNDO-si-nc.inp -351.4106285 OK ( 0.56 sec) h2o_gks.inp -312.5023836 OK ( 0.56 sec) h2o_gks_p.inp -312.5025523 OK ( 1.26 sec) h2o_gks_e.inp -312.2850627 OK ( 0.93 sec) ice-ewald-mol.inp -2502.02062 OK ( 0.78 sec) ice-ewald-nomol.inp -2502.02062 OK ( 0.67 sec) ice-ewald-r_cut.inp -2502.018523 OK ( 0.75 sec) dimer_atprop.inp -697.0821151 OK ( 1.12 sec) h2o_vib.inp 1922.908914 OK ( 1.87 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/SE/regtest (65 of 381) done in 35.89 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.58 sec) c_17_rutile.inp - OK ( 0.55 sec) c_17_sCrFe.inp - OK ( 0.62 sec) c_17_SeTl.inp - OK ( 0.55 sec) c_17_Si2U3.inp - OK ( 0.55 sec) c_17_SiU3.inp - OK ( 0.55 sec) c_17_TCC.inp - OK ( 0.51 sec) c_17_ThH2.inp - OK ( 0.53 sec) c_17_V4Zn5.inp - OK ( 0.56 sec) c_17_zircon.inp - OK ( 0.51 sec) c_1_AsKSe2.inp - OK ( 0.53 sec) c_1_FeS2.inp - OK ( 0.55 sec) c_21_bainite.inp - OK ( 0.55 sec) c_21_bquartz.inp - OK ( 0.57 sec) c_21_CrSi2.inp - OK ( 0.57 sec) c_21_Mg2Ni.inp - OK ( 0.52 sec) c_22_Al5C3N.inp - OK ( 0.58 sec) c_22_bgraphite.inp - OK ( 0.62 sec) c_22_BN.inp - OK ( 0.53 sec) c_22_moissanite4.inp - OK ( 0.57 sec) c_22_moissanite6.inp - OK ( 0.56 sec) c_22_wurzite.inp - OK ( 0.51 sec) c_23_calcite.inp - OK ( 0.54 sec) c_23_Fe2P.inp - OK ( 0.54 sec) c_23_KAgCN2.inp - OK ( 0.54 sec) c_24_aLa.inp - OK ( 0.55 sec) c_24_AlB4Mg.inp - OK ( 0.62 sec) c_24_AlCCr2.inp - OK ( 0.54 sec) c_24_AlN3Ti4.inp - OK ( 0.59 sec) c_24_AsTi.inp - OK ( 0.54 sec) c_24_BNk.inp - OK ( 0.53 sec) c_24_CaCu5.inp - OK ( 0.58 sec) c_24_CaIn2.inp - OK ( 0.60 sec) c_24_CMo.inp - OK ( 0.56 sec) c_24_CoSn.inp - OK ( 0.57 sec) c_24_Ctb.inp - OK ( 0.60 sec) c_24_Cu2Te.inp - OK ( 0.51 sec) c_24_CuS.inp - OK ( 0.58 sec) c_24_graphite.inp - OK ( 0.55 sec) c_24_hcpA3.inp - OK ( 0.53 sec) c_24_idealo.inp - OK ( 0.54 sec) c_24_InNi2.inp - OK ( 0.59 sec) c_24_lavesC14.inp - OK ( 0.55 sec) c_24_lavesC36.inp - OK ( 0.58 sec) c_24_Li3N.inp - OK ( 0.59 sec) c_24_LiBC.inp - OK ( 0.62 sec) c_24_londsalite.inp - OK ( 0.57 sec) c_24_MoS2.inp - OK ( 0.60 sec) c_24_Na3As.inp - OK ( 0.58 sec) c_24_Ni3Sn.inp - OK ( 0.58 sec) c_24_NiAs.inp - OK ( 0.53 sec) c_24_sHex.inp - OK ( 0.54 sec) c_24_tridymite.inp - OK ( 0.53 sec) c_24_W2B5.inp - OK ( 0.59 sec) c_25_AgAuSe.inp - OK ( 0.54 sec) c_25_AlPS4.inp - OK ( 0.54 sec) c_25_BaS3.inp - OK ( 0.61 sec) c_27_aIrV.inp - OK ( 0.52 sec) c_27_aNp.inp - OK ( 0.56 sec) c_27_aS.inp - OK ( 0.56 sec) c_27_aU.inp - OK ( 0.52 sec) c_27_bP.inp - OK ( 0.57 sec) c_27_C3Cr7.inp - OK ( 0.60 sec) c_27_CaCl2.inp - OK ( 0.55 sec) c_27_CaTiO3.inp - OK ( 0.57 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-sym-2 (66 of 381) done in 36.39 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/SE/regtest-2-1 H2O-MNDO.inp -351.4106285 OK ( 0.53 sec) c2h4.inp -311.7837339 OK ( 0.59 sec) ch2o.inp -475.5869878 OK ( 0.60 sec) ch4.inp -180.0547149 OK ( 0.56 sec) ch4-restart.inp -180.0547149 OK ( 0.58 sec) h2o.inp -348.5620132 OK ( 0.63 sec) h2o_lsd.inp -348.5620132 OK ( 0.75 sec) h2op.inp -325.3545797 OK ( 0.67 sec) hcn.inp -346.4968612 OK ( 0.53 sec) hf.inp -499.9850666 OK ( 0.68 sec) nh4.inp -256.9896545 OK ( 0.72 sec) st.inp -2068.332961 OK ( 0.85 sec) ch4-ot.inp -180.0538543 OK ( 0.69 sec) h2o_lsd-ot.inp -348.5620131 OK ( 3.39 sec) O-ROKS.inp -316.09952 OK ( 0.52 sec) O2-ROKS.inp -641.5694794 OK ( 0.72 sec) NO2-ROKS.inp -746.4119576 OK ( 0.73 sec) hf_z.inp -499.2811363 OK ( 0.70 sec) h2o_meta.inp -12.75886154 OK ( 2.11 sec) H2O-PDDG.inp -327.8774772 OK ( 0.56 sec) b2h6_pm6.inp -191.2693215 OK ( 0.64 sec) ch2o_pm6.inp -440.2305129 OK ( 0.67 sec) hcn_pm6.inp -314.5286831 OK ( 0.63 sec) md.inp -233.396761 OK ( 1.64 sec) O2-ROKS-PM6.inp -580.1458878 OK ( 0.86 sec) hcl.inp -279.2212295 OK ( 2.96 sec) hcl_ot.inp -279.2247195 OK ( 6.85 sec) hcl_z.inp -279.2140302 OK ( 3.36 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/SE/regtest-2-1 (67 of 381) done in 34.73 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-6 NaCl_fe.inp 1.270033791 OK ( 1.51 sec) water_3_ddist.inp 0.01243314906 OK ( 0.91 sec) JAC_distr.inp -123.3535437 OK ( 6.18 sec) H2O-32_PME_distr.inp -0.6115441813 OK ( 0.66 sec) cf_genpot.inp -0.4377479285 OK ( 0.61 sec) Si_tersoff_rcut.inp -4.410687231 OK ( 0.83 sec) Si_tersoff.inp -4.410687231 OK ( 0.71 sec) Si_tersoff_2.inp -1.687751308 OK ( 1.89 sec) Si_tersoff_3.inp -7.597279448 OK ( 0.76 sec) C_tersoff.inp -97.15456117 OK ( 0.67 sec) SiH_tersoff.inp -3.433439655 OK ( 0.55 sec) ethene_colv1_g.inp 0.006465626681 OK ( 0.82 sec) ethene_colv2_g.inp 0.01767438685 OK ( 0.85 sec) nh3-meta-1_g.inp 0.1103559725 OK ( 0.81 sec) water_3_ddist_g.inp 0.01243314906 OK ( 0.99 sec) water_3_dist_g.inp -0.000146090953 OK ( 0.95 sec) water_3_dist_centers.inp 0.0001236953569 OK ( 0.99 sec) water_3_dist_centers2.inp 0.00111776817 OK ( 1.02 sec) water_3_dist_centers3.inp 0.00396688629 OK ( 0.98 sec) cubane_15.inp 0.1143720633 OK ( 0.81 sec) cubane_0.inp 0.1143720633 OK ( 0.75 sec) cf_genpot_debug.inp - OK ( 0.71 sec) uo2_buckmorse_nve.inp -50.76838906 OK ( 1.26 sec) water_3_dist_xyz.inp 0.0003678361904 OK ( 0.94 sec) argon_ext.inp 0.01844193736 OK ( 0.80 sec) extern_pot-test-01.inp -2.373498312 OK ( 0.58 sec) extern_pot-test-02.inp -2.373498312 OK ( 0.56 sec) extern_pot-test-03.inp -2.373498312 OK ( 0.56 sec) siepmann_sprik_top.inp -0.01384878753 OK ( 0.77 sec) siepmann_sprik_fcc.inp -0.005610226234 OK ( 0.79 sec) siepmann_sprik_OH.inp -0.07573957237 OK ( 0.78 sec) siepmann_sprik_H3O.inp -0.05598291509 OK ( 0.80 sec) siepmann_sprik_O.inp -0.05762036807 OK ( 0.80 sec) tabpot_total.inp -2.196556655 OK ( 0.97 sec) tabpot_cgo-cgo.inp 1.822518209 OK ( 0.91 sec) tabpot_cgo-res.inp -6.383543979 OK ( 0.91 sec) tabpot_res-res.inp 2.364469116 OK ( 0.95 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-6 (68 of 381) done in 37.33 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-debug-4 h2o_dip01.inp -0.150643971 OK ( 2.48 sec) h2o_dip02.inp 0.1490383186 OK ( 2.06 sec) h2o_dip03.inp 0.1490383203 OK ( 1.69 sec) h2o_dip04.inp 0.1278917241 OK ( 1.82 sec) h2o_dip05.inp 0.08046314084 OK ( 2.63 sec) h2o_dip06a.inp 0.09406754787 OK ( 3.31 sec) h2o_dip06.inp 0.1132629666 OK ( 4.04 sec) h2o_dip07.inp 0.1712863223 OK ( 2.28 sec) h2o_dip08.inp 0.150416155 OK ( 1.99 sec) h2o_dip09.inp 0.1010812667 OK ( 2.75 sec) h2o_dip10.inp 0.1506442669 OK ( 2.32 sec) h2o_dip11.inp 0.08046596943 OK ( 3.97 sec) h2o_dip11b.inp 0.1046783639 OK ( 3.41 sec) h2o_dip12.inp 0.379667325 OK ( 4.85 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-debug-4 (69 of 381) done in 39.60 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-kg H2_MD.inp -3.15488433 OK ( 4.65 sec) H2_MD-2.inp -3.154887165 OK ( 3.75 sec) H2_MD-3.inp -2.128219412 OK ( 2.82 sec) H2-libxc.inp -3.045353064 OK ( 0.82 sec) H2-libxc-ot.inp -3.045353064 OK ( 1.38 sec) H2-libxc-diag.inp -3.045353064 OK ( 0.99 sec) geo-phase-1.inp -2.229629396 OK ( 5.78 sec) geo-phase-2.inp - OK ( 0.56 sec) H2_KG-1.inp -3.085715087 OK ( 0.77 sec) H2_KG-2.inp -3.226998409 OK ( 1.68 sec) H2_H2O-xcLC.inp -18.14382555 OK ( 1.01 sec) H2_H2O-xcLLP.inp -18.14353497 OK ( 0.85 sec) H2_H2O-xcPW86.inp -18.14304334 OK ( 0.86 sec) H2_H2O-xcPW91.inp -18.14266822 OK ( 0.96 sec) H2_H2O-xcT92.inp -18.14372464 OK ( 0.94 sec) H2_H2O_ks.inp -18.13022962 OK ( 1.12 sec) H2_H2O_lsks.inp -18.13022586 OK ( 1.10 sec) H2-none.inp -3.359679879 OK ( 1.27 sec) H2_H2O-vdW.inp -18.14900339 OK ( 1.03 sec) H2_H2O-lri.inp 0.000114577777 OK ( 2.47 sec) H2_H2O-kglri.inp -18.31574299 OK ( 2.74 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-kg (70 of 381) done in 37.56 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.53 sec) c_8_Fe2P.inp - OK ( 0.62 sec) c_8_gSe.inp - OK ( 0.58 sec) c_8_Ni3S2.inp - OK ( 0.53 sec) c_9_LiNbO3.inp - OK ( 0.53 sec) c_9_moissanite.inp - OK ( 0.57 sec) c_9_NiS.inp - OK ( 0.55 sec) c_s24_CrCl3.inp - OK ( 0.54 sec) G_C1.inp - OK ( 0.54 sec) G_C2h.inp - OK ( 0.52 sec) G_C2.inp - OK ( 0.54 sec) G_C2v.inp - OK ( 0.52 sec) G_C3h.inp - OK ( 0.52 sec) G_C3.inp - OK ( 0.56 sec) G_C3v.inp - OK ( 0.58 sec) G_C4h.inp - OK ( 0.57 sec) G_C4.inp - OK ( 0.51 sec) G_C4v.inp - OK ( 0.58 sec) G_C5h.inp - OK ( 0.51 sec) G_C5.inp - OK ( 0.50 sec) G_C5v.inp - OK ( 0.58 sec) G_C6h.inp - OK ( 0.52 sec) G_C6.inp - OK ( 0.54 sec) G_C6v.inp - OK ( 0.54 sec) G_C7h.inp - OK ( 0.57 sec) G_C7.inp - OK ( 0.53 sec) G_C7v.inp - OK ( 0.59 sec) G_C8h.inp - OK ( 0.60 sec) G_C8.inp - OK ( 0.60 sec) G_C8v.inp - OK ( 0.58 sec) G_Ci.inp - OK ( 0.58 sec) G_Cinfv.inp - OK ( 0.59 sec) G_Cs.inp - OK ( 0.53 sec) G_D2d.inp - OK ( 0.52 sec) G_D2h.inp - OK ( 0.54 sec) G_D2.inp - OK ( 0.57 sec) G_D3d.inp - OK ( 0.53 sec) G_D3h.inp - OK ( 0.53 sec) G_D3.inp - OK ( 0.61 sec) G_D4d.inp - OK ( 0.56 sec) G_D4h.inp - OK ( 0.53 sec) G_D4.inp - OK ( 0.55 sec) G_D5d.inp - OK ( 0.53 sec) G_D5h.inp - OK ( 0.51 sec) G_D5.inp - OK ( 0.54 sec) G_D6d.inp - OK ( 0.53 sec) G_D6h.inp - OK ( 0.55 sec) G_D6.inp - OK ( 0.53 sec) G_D7d.inp - OK ( 0.53 sec) G_D7h.inp - OK ( 0.52 sec) G_D7.inp - OK ( 0.54 sec) G_D8d.inp - OK ( 0.59 sec) G_D8h.inp - OK ( 0.56 sec) G_D8.inp - OK ( 0.57 sec) G_Dinfh.inp - OK ( 0.55 sec) G_Ih.inp - OK ( 0.53 sec) G_I.inp - OK ( 0.51 sec) G_Kh.inp - OK ( 0.59 sec) G_Oh.inp - OK ( 0.54 sec) G_O.inp - OK ( 0.58 sec) G_S4.inp - OK ( 0.61 sec) G_S6.inp - OK ( 0.59 sec) G_S8.inp - OK ( 0.56 sec) G_Td.inp - OK ( 0.59 sec) G_Th.inp - OK ( 0.54 sec) G_T.inp - OK ( 0.54 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-sym-5 (71 of 381) done in 36.44 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580811 OK ( 1.27 sec) He2-cdft-diag-1.inp -4.526329437 OK ( 1.32 sec) He2-cdft-diag-2.inp -4.526329531 OK ( 1.19 sec) He2-mixed-cdft-diag-1.inp 444.4931577 OK ( 0.97 sec) He2-mixed-cdft-diag-2.inp 0.1208649336 OK ( 1.01 sec) He2-mixed-cdft-diag-3.inp 444.4934713 OK ( 0.99 sec) He2-mixed-cdft-diag-5.inp 444.4934713 OK ( 1.06 sec) He2-mixed-cdft-diag-6.inp 34.27331399 OK ( 1.06 sec) He2-mixed-cdft-diag-7.inp 535.8698733 OK ( 1.03 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112 OK ( 1.21 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418 OK ( 1.24 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790117 OK ( 0.98 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821225 OK ( 4.94 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335 OK ( 4.95 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075 OK ( 6.54 sec) He2-cdft-alphabeta-diag-md-4.inp -4.04476455 OK ( 5.90 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537 OK ( 3.52 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-cdft-diag (72 of 381) done in 39.19 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-kp-hfx-ri-admm-2 hBN_gpw_pbe0.inp - RUNTIME FAIL ( 4.54 sec) LiH_gapw_pbex.inp -7.774042231 OK ( 5.85 sec) LiH_gpw_none.inp - RUNTIME FAIL ( 6.66 sec) hBN_gapw_lsd_stress.inp - RUNTIME FAIL ( 6.24 sec) diamond_admmp.inp - RUNTIME FAIL ( 4.82 sec) diamond_admms.inp - RUNTIME FAIL ( 5.12 sec) diamond_admmq.inp - RUNTIME FAIL ( 4.97 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-kp-hfx-ri-admm-2 (73 of 381) done in 38.20 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-plus_u H2O-rks-diag.inp 0.008103881426 OK ( 1.24 sec) H2O-rks-otcg.inp 0.008104246207 OK ( 1.56 sec) H2O-uks-diag.inp 0.007082609769 OK ( 1.33 sec) H2O-uks-otcg.inp 0.007082567456 OK ( 2.00 sec) H2O-rks-diag-mulliken.inp 0.0401646103 OK ( 1.40 sec) H2O-rks-otcg-mulliken.inp 0.04016161498 OK ( 3.28 sec) H2O-uks-diag-mulliken.inp 0.04340509184 OK ( 1.32 sec) H2O-uks-otcg-mulliken.inp 0.04340807378 OK ( 4.52 sec) H2O-rks-diag-lowdin.inp 0.07674874415 OK ( 0.92 sec) H2O-rks-otcg-lowdin.inp 0.07674870925 OK ( 0.71 sec) H2O-uks-diag-lowdin.inp 0.08364867485 OK ( 1.09 sec) H2O-uks-otcg-lowdin.inp 0.08365011953 OK ( 1.12 sec) H2O-rks-u_ramping.inp 0.04016157905 OK ( 2.86 sec) H2O-uks-u_ramping.inp 0.04016672558 OK ( 3.91 sec) H2O-rks-u_ramping_reset.inp 0.04016030369 OK ( 3.49 sec) H2O-uks-u_ramping_reset.inp 0.04016518518 OK ( 5.83 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-plus_u (74 of 381) done in 36.59 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/LIBTEST test_01.inp - OK ( 2.53 sec) test_02.inp - OK ( 1.04 sec) test_pw.inp - OK ( 0.67 sec) test_pw_02.inp - OK ( 0.54 sec) test_pw_03.inp - OK ( 0.55 sec) test_pw_04.inp - OK ( 5.02 sec) test_pw_05.inp - OK ( 0.52 sec) test_cp_fm_gemm_01.inp - OK ( 0.60 sec) test_cp_fm_gemm_02.inp - OK ( 0.65 sec) eig.inp - OK ( 0.56 sec) dbcsr_mm_blas.inp - OK ( 0.53 sec) dbcsr_multistack.inp - OK ( 0.63 sec) dbcsr_types.inp - OK ( 0.55 sec) dbcsr_blocks_01.inp 2.097890895e+10 OK ( 0.62 sec) dbcsr_blocks_02.inp 2.122917413e+10 OK ( 0.68 sec) dbcsr_blocks_03.inp 2.156153369e+10 OK ( 0.60 sec) dbcsr_blocks_04.inp 2.13044391e+10 OK ( 0.62 sec) dbcsr_blocks_05.inp 2.145548829e+10 OK ( 0.60 sec) dbcsr_blocks_06.inp 165599.6072 OK ( 0.54 sec) dbcsr_types_01.inp 215164151.1 OK ( 0.55 sec) dbcsr_types_02.inp 215164151.1 OK ( 0.58 sec) dbcsr_types_03.inp 215164151.1 OK ( 0.55 sec) dbcsr_types_04.inp 215164151.1 OK ( 0.55 sec) dbcsr_types_05.inp 215164151.1 OK ( 0.59 sec) dbcsr_io_1.inp - OK ( 0.55 sec) dbcsr_order_N.inp 1910924.895 OK ( 1.49 sec) dbm_blocks_01.inp 2.097890895e+10 OK ( 0.57 sec) dbm_blocks_02.inp 2.122917413e+10 OK ( 0.62 sec) dbm_blocks_03.inp 2.156153369e+10 OK ( 0.60 sec) dbm_blocks_04.inp 2.13044391e+10 OK ( 0.62 sec) dbm_blocks_05.inp 2.145548829e+10 OK ( 0.64 sec) dbm_blocks_06.inp 165599.6072 OK ( 0.53 sec) dbm_order_N.inp 1910924.895 OK ( 0.97 sec) test_eri_mme_accuracy.inp - OK ( 1.14 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.19 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.17 sec) test_eri_mme_performance.inp - OK ( 1.29 sec) test_minimax.inp - OK ( 1.07 sec) test_shg_integrals_01.inp - OK ( 1.17 sec) test_shg_integrals_02.inp - OK ( 0.81 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/LIBTEST (75 of 381) done in 35.29 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-stda-force h2o_f01.inp -17.04837835 OK ( 3.05 sec) h2o_f02.inp -17.10271326 OK ( 2.90 sec) h2o_f03.inp -17.00411158 OK ( 2.87 sec) h2o_f04.inp -17.04707452 OK ( 2.45 sec) h2o_f05.inp -17.24250916 OK ( 3.06 sec) h2o_f06.inp -17.24250916 OK ( 2.62 sec) h2o_f07.inp -17.23463664 OK ( 4.06 sec) h2o_f08a.inp -17.23033099 OK ( 4.13 sec) h2o_f08b.inp -17.23207214 OK ( 5.88 sec) CH2O_stda-xtb-s_virtual_shift.inp 0.0779158 OK ( 0.75 sec) water_xTB_virtual_shift.inp 0.236164 OK ( 5.60 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-stda-force (76 of 381) done in 37.37 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ot-1 H2O.inp -17.13993294 OK ( 0.97 sec) H2O-print.inp -17.13993294 OK ( 1.77 sec) H2O-OT-1.inp -17.13993289 OK ( 1.04 sec) H2O-OT-2.inp -17.13993271 OK ( 1.03 sec) H2O-OT-3.inp -17.14010565 OK ( 2.23 sec) H2O-OT-4.inp -17.13983664 OK ( 0.87 sec) H2O-OT-5.inp -17.1402812 OK ( 0.71 sec) H2-1.inp -0.8143492894 OK ( 1.02 sec) H2-2.inp -0.8055180833 OK ( 0.86 sec) H2-3.inp -0.8189345848 OK ( 0.95 sec) Ar-14.inp -20.95260104 OK ( 0.68 sec) Ar-15.inp -20.94915329 OK ( 0.72 sec) Ar-16.inp -20.95260104 OK ( 0.69 sec) Ar-17.inp -20.94915311 OK ( 0.66 sec) Ar-18.inp -20.95260104 OK ( 0.63 sec) Ar-19.inp -20.94915329 OK ( 0.74 sec) Ar-20.inp -20.95260104 OK ( 0.66 sec) Ar-21.inp -20.9491533 OK ( 0.68 sec) H2O-7.inp -16.61131961 OK ( 0.67 sec) H2O-8.inp -16.81098264 OK ( 1.11 sec) H2O-9.inp -16.81101028 OK ( 0.89 sec) H2O-10.inp -16.81101155 OK ( 0.99 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 1.47 sec) H2O-OT-ASPC-2.inp -17.13994191 OK ( 1.30 sec) H2O-OT-ASPC-3.inp -17.13994199 OK ( 1.54 sec) H2O-OT-ASPC-4.inp -17.13994198 OK ( 1.49 sec) H2O-OT-ASPC-5.inp -17.13993069 OK ( 1.19 sec) H2O-OT-ASPC-6.inp -17.13941008 OK ( 0.98 sec) H2O-bs_input.inp -17.13993294 OK ( 1.02 sec) H2O-broyden-1.inp -17.16150836 OK ( 1.83 sec) H2O-broyden-2.inp -17.16049548 OK ( 1.87 sec) H2O-inverse_up.inp -17.14017488 OK ( 1.31 sec) H2O-magnetic.inp - OK ( 0.91 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ot-1 (77 of 381) done in 35.51 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-4 acn.inp -0.1881815957 OK ( 1.09 sec) nh3-meta-1.inp 0.1103559725 OK ( 0.87 sec) nh3-meta-ref.inp - OK ( 0.68 sec) nh3-meta-ref2.inp - OK ( 0.58 sec) nh3-meta-2.inp 0.1036620339 OK ( 0.86 sec) ethene_colv0.inp 0.006463893108 OK ( 0.89 sec) ethene_colv1.inp 0.006465626681 OK ( 0.85 sec) ethene_colv1_npt.inp 0.001718956888 OK ( 0.86 sec) ethene_colv2.inp 0.01767438685 OK ( 0.82 sec) ethene_colv2_npt.inp 0.003927839725 OK ( 0.86 sec) H2O-32_SPME_fp.inp -0.5735009081 OK ( 0.90 sec) H2O-restraint.inp 0.00160734238 OK ( 0.58 sec) ethene-restraint.inp 0.0008139311331 OK ( 0.64 sec) ethene-restraint2.inp 0.0008139311331 OK ( 0.63 sec) ethene-no-restraint.inp 0.0008004261709 OK ( 0.61 sec) ethene-ck-restraint.inp 0.0008004261709 OK ( 0.67 sec) H2O-restraint_3x3.inp 0.0007691554211 OK ( 0.56 sec) nh3-restraint4x6.inp 0.005036643722 OK ( 0.63 sec) nh3-restraint-fixd.inp 0.002764791319 OK ( 0.66 sec) loop.inp -1.109752142 OK ( 0.72 sec) pentadiene.inp 0.03471293069 OK ( 0.61 sec) cyhex.inp 0.03344674451 OK ( 0.69 sec) cycbut.inp 0.1466999556 OK ( 0.59 sec) H2O-1.inp -0.0001707547128 OK ( 0.58 sec) H2O-2-mul0.inp -0.0001707547128 OK ( 0.59 sec) H2O-2-ovwr.inp -0.0001707547128 OK ( 0.59 sec) H2O-2-multi.inp -0.0001707547128 OK ( 0.60 sec) H2O-2-multi-pw.inp -0.0001707547128 OK ( 0.56 sec) h2o2_amber.inp 0.03791021745 OK ( 0.62 sec) gly_amber.inp -0.007347946905 OK ( 0.65 sec) mol_amber.inp -0.00785339124 OK ( 0.58 sec) acn_respa.inp -0.1612282397 OK ( 1.25 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.62 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.94 sec) nh3_wat-restraint-fixd-4.inp -0.006103082 OK ( 0.79 sec) nh3_bfgs.inp -6.37288e-05 OK ( 0.71 sec) nh3_bfgs_r.inp -6.37306e-05 OK ( 0.72 sec) ethene_colv1_growth.inp 0.01249728763 OK ( 0.86 sec) ethene_colv1_growth_lim.inp 0.008771620652 OK ( 0.90 sec) H2O-restraint_2.inp 0.0002002514784 OK ( 0.61 sec) H2O-restraint_2r.inp 0.0002322717785 OK ( 0.72 sec) nh3-meta-walks_1.inp 0.000709668226 OK ( 0.91 sec) nh3-meta-walks_2.inp 0.01164271669 OK ( 0.94 sec) nh3-meta-walks_1r.inp 0.009558684015 OK ( 0.87 sec) nh3-meta-walks_2r.inp 0.01466335265 OK ( 0.90 sec) H2O-meta-combine.inp 0.001031178118 OK ( 0.64 sec) lewis.inp -25.42349944 OK ( 0.70 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-4 (78 of 381) done in 34.68 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866 OK ( 2.33 sec) H2O-ls-emd-ewindow.inp 0.05293807928 OK ( 1.79 sec) H2O-ls-emd-ngs.inp -17.0255072 OK ( 1.10 sec) H2O-ls-rtp-bch.inp -17.08907707 OK ( 1.30 sec) H2O-ls-rtp.inp -17.08907733 OK ( 1.77 sec) H2O-ls-rtp-scf-restart.inp -17.08907733 OK ( 0.85 sec) H2O-ls-emd-scf-restart.inp -17.08906866 OK ( 1.19 sec) H2O-ls-emd-mcweeny.inp -17.08906866 OK ( 2.11 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987 OK ( 1.15 sec) emd-KG.inp -18.11820187 OK ( 1.36 sec) H2plus-ls-rtp.inp -0.5280970645 OK ( 1.44 sec) H2plus-ls-rtp2.inp -0.536241617 OK ( 1.26 sec) H2O-ls-emd-mixing.inp -17.08894042 OK ( 3.71 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372557 OK ( 19.48 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ls-rtp (79 of 381) done in 40.83 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.52 sec) c_10_Al3Ni2.inp - OK ( 0.54 sec) c_10_aSm.inp - OK ( 0.53 sec) c_10_BaPtSb.inp - OK ( 0.59 sec) c_10_bB.inp - OK ( 0.73 sec) c_10_Bi2Te3.inp - OK ( 0.56 sec) c_10_bO2.inp - OK ( 0.57 sec) c_10_CaC6.inp - OK ( 0.52 sec) c_10_caswellsiverite.inp - OK ( 0.56 sec) c_10_Fe7W6.inp - OK ( 0.56 sec) c_10_H3Ho.inp - OK ( 0.53 sec) c_10_hgraphite.inp - OK ( 0.54 sec) c_10_LiNbO3.inp - OK ( 0.57 sec) c_10_Mo2B5.inp - OK ( 0.55 sec) c_10_omega.inp - OK ( 0.55 sec) c_10_WC.inp - OK ( 0.58 sec) c_12_Al2CdS4.inp - OK ( 0.56 sec) c_12_BPO4.inp - OK ( 0.57 sec) c_13_MoNi4.inp - OK ( 0.59 sec) c_13_PdS.inp - OK ( 0.54 sec) c_13_Te4Ti5.inp - OK ( 0.59 sec) c_14_cristaobalite.inp - OK ( 0.60 sec) c_14_keatite.inp - OK ( 0.61 sec) c_14_ST12.inp - OK ( 0.55 sec) c_15_BaS3.inp - OK ( 0.63 sec) c_15_chalcopyrite.inp - OK ( 0.61 sec) c_15_PZT.inp - OK ( 0.56 sec) c_15_stannite.inp - OK ( 0.67 sec) c_17_Al2Cu.inp - OK ( 0.61 sec) c_17_Al3Ti.inp - OK ( 0.56 sec) c_17_Al3Zr.inp - OK ( 0.63 sec) c_17_Al4Ba.inp - OK ( 0.58 sec) c_17_anatase.inp - OK ( 0.54 sec) c_17_aPa.inp - OK ( 0.63 sec) c_17_AsCuSiZr.inp - OK ( 0.60 sec) c_17_AuCu.inp - OK ( 0.55 sec) c_17_B50.inp - OK ( 0.71 sec) c_17_bBeO.inp - OK ( 0.57 sec) c_17_BCT5Si.inp - OK ( 0.54 sec) c_17_bNp.inp - OK ( 0.67 sec) c_17_bSn.inp - OK ( 0.59 sec) c_17_bU.inp - OK ( 0.57 sec) c_17_Cu2Sb.inp - OK ( 0.61 sec) c_17_CuTi3.inp - OK ( 0.60 sec) c_17_Ga2Hf.inp - OK ( 0.62 sec) c_17_gCuTi.inp - OK ( 0.55 sec) c_17_HoCoGa5.inp - OK ( 0.57 sec) c_17_In2S3.inp - OK ( 0.54 sec) c_17_In.inp - OK ( 0.57 sec) c_17_Ir3Si.inp - OK ( 0.60 sec) c_17_Mn12Th.inp - OK ( 0.54 sec) c_17_Mn3O4.inp - OK ( 0.53 sec) c_17_MoB.inp - OK ( 0.58 sec) c_17_MoSi2.inp - OK ( 0.52 sec) c_17_N2.inp - OK ( 0.51 sec) c_17_NbNi8.inp - OK ( 0.51 sec) c_17_NbP.inp - OK ( 0.54 sec) c_17_PbO.inp - OK ( 0.53 sec) c_17_PPr4.inp - OK ( 0.56 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-sym-1 (80 of 381) done in 33.94 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.15650877 OK ( 0.70 sec) H2O-32-dftb-ls-8.inp -65.15650905 OK ( 0.72 sec) H2O-32-dftb-trs4-dyn.inp -32.57418613 OK ( 0.66 sec) H2_curvy-1.inp -27.80868729 OK ( 1.13 sec) H2_curvy-2.inp -27.80868729 OK ( 1.78 sec) H2_curvy-3.inp -27.80868729 OK ( 1.21 sec) H2O-chebyshev-01.inp -32.57418728 OK ( 1.24 sec) H2O-ewindow-01.inp -17.17845907 OK ( 2.00 sec) H2O-dft-ecube.inp -51.49612315 OK ( 2.57 sec) H2O-dipole.inp 0.4862112 OK ( 1.93 sec) H2O-restart-write.inp -51.49612315 OK ( 2.05 sec) H2O-restart-read.inp -51.49612342 OK ( 1.24 sec) H2O-restart-read-curvy.inp -51.49612407 OK ( 1.35 sec) H2O-curvy-prop.inp -17.16392679 OK ( 2.14 sec) H2O-dftb-tc2-1.inp -65.15650935 OK ( 0.75 sec) H2O-dftb-tc2-2.inp -65.15650935 OK ( 0.71 sec) ch4_DIIS-TRS4.inp -7.995026751 OK ( 0.80 sec) cho_DIIS-TRS4.inp -22.13702802 OK ( 0.92 sec) C_TRS4.inp -5.308668947 OK ( 13.98 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-dm-ls-scf-3 (81 of 381) done in 37.88 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QMMM/SE/regtest water_3.inp -12.77734717 OK ( 0.88 sec) mol.inp -71.38319575 OK ( 5.15 sec) h2_dbg_0.inp -0.007521270062 OK ( 0.77 sec) h2_dbg_1.inp 0.07449104436 OK ( 0.74 sec) h2_dbg_-2_2.inp -316.5142764 OK ( 0.58 sec) h2_dbg_-2.inp -14.74473538 OK ( 0.60 sec) water_3_fdbg.inp -348.9415046 OK ( 1.67 sec) water_3_fdbg_inv.inp -352.1282891 OK ( 1.44 sec) water_3_full.inp -12.81907199 OK ( 1.05 sec) water_3_full_num.inp -12.81907197 OK ( 0.98 sec) water_3_NOwalls.inp -12.79070273 OK ( 2.64 sec) water_3_walls.inp -12.77641355 OK ( 2.64 sec) water_3_walls_q.inp -12.78669775 OK ( 2.82 sec) zwitt.inp -33.63388758 OK ( 2.24 sec) mol_CSVR_gen1.inp -37.69049291 OK ( 3.14 sec) mol_CSVR_gen2.inp -37.67509074 OK ( 2.91 sec) mol_CSVR_gen3.inp -37.7007452 OK ( 2.92 sec) mol_sph_cut.inp -70.70969683 OK ( 2.73 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QMMM/SE/regtest (82 of 381) done in 35.88 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-nmr-6 ch4-gapw-1.inp 332.896 OK ( 1.55 sec) ch4-gapw-2.inp 333.015 OK ( 1.01 sec) ch4-gapw-3.inp 333.051 OK ( 1.46 sec) ch4-gapw-4.inp 333.493 OK ( 1.55 sec) ch4-gapw-5.inp 290.901 OK ( 1.13 sec) no-gapw-1.inp 1634.5 OK ( 2.87 sec) no-gapw-2.inp 13170.6 OK ( 1.41 sec) no-gapw-3.inp 13191.1 OK ( 1.61 sec) no-gapw-4.inp 320.767 OK ( 2.43 sec) no-gapw-5.inp 16350 OK ( 1.15 sec) ch4-gapw-1-distributed.inp 332.896 OK ( 1.55 sec) ch4-gapw-1-replicated.inp 332.896 OK ( 1.53 sec) no-gapw-1-distributed.inp 1634.62 OK ( 2.88 sec) no-gapw-1-replicated.inp 1634.62 OK ( 2.75 sec) w2_qmmm-1.inp 229.358 OK ( 1.57 sec) w2_qmmm-2.inp 230.058 OK ( 1.29 sec) w2_qmmm-3.inp 230.14 OK ( 1.06 sec) ch4-gapw-gpw-1.inp 163.314 OK ( 0.87 sec) no-gapw-gpw-1.inp 1618.59 OK ( 1.14 sec) h2-gapw-1.inp 23.6339 OK ( 0.76 sec) ch3m-gapw-1.inp 424.976 OK ( 1.17 sec) ch3p-gapw-1.inp 692.084 OK ( 1.20 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-nmr-6 (83 of 381) done in 33.94 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.04511253985 OK ( 0.81 sec) multipole_dip_qu.dbg_f_real.inp 0.04511287382 OK ( 2.14 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929 OK ( 1.10 sec) multipole_dipole.dbg_f.inp -0.3863523169 OK ( 1.00 sec) multipole_dipole.dbg_f_real.inp -0.3863519829 OK ( 1.11 sec) multipole_dipole.dbg_f_rec.inp -0.3875468693 OK ( 1.25 sec) multipole_quadrupole.dbg_f.inp -0.9649256212 OK ( 0.94 sec) multipole_quadrupole.dbg_f_real.inp -0.9649256212 OK ( 1.97 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475286 OK ( 1.39 sec) deca_ala_avg2.inp -1.046403931 OK ( 0.75 sec) deca_ala_noavg.inp -1.036150905 OK ( 0.62 sec) multipole_ch_dip.dbg_st.inp 1.3965e-08 OK ( 1.13 sec) multipole_ch_dip_qu.dbg_st.inp 3.626e-08 OK ( 0.76 sec) multipole_ch_qu.dbg_st.inp 5.1372e-08 OK ( 0.80 sec) multipole_charge.dbg_st.inp 1.738e-09 OK ( 0.57 sec) multipole_dip_qu.dbg_st.inp 3.2585e-08 OK ( 0.80 sec) multipole_dipole.dbg_st.inp 1.066e-08 OK ( 1.11 sec) multipole_quadrupole.dbg_st.inp 5.7906e-08 OK ( 1.23 sec) water_charge_no_array.inp -0.0003964367484 OK ( 1.04 sec) water_charge_array.inp -0.0003964367484 OK ( 1.03 sec) water_charge_no_array_ewald.inp -0.0003964974328 OK ( 0.91 sec) water_charge_array_ewald.inp -0.0003964974328 OK ( 0.89 sec) water_charge_no_array_pme.inp -0.0003964366851 OK ( 1.16 sec) water_charge_array_pme.inp -0.0003964366851 OK ( 1.16 sec) argon_atprop.inp -0.2112299639 OK ( 0.86 sec) water_atprop_spme.inp 0.003747604587 OK ( 1.11 sec) water_atprop_pme.inp 0.003755557608 OK ( 1.62 sec) water_atprop_ewald.inp 0.003756647045 OK ( 1.07 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-1-4 (84 of 381) done in 30.32 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-rpa-cubic-scaling-2 H2O_md.inp - RUNTIME FAIL ( 3.97 sec) H2O_md_periodic.inp - RUNTIME FAIL ( 6.96 sec) H2O_dh_admm.inp - RUNTIME FAIL ( 5.00 sec) H2O_dh_meta.inp - RUNTIME FAIL ( 1.88 sec) H2O_dh_stress.inp - RUNTIME FAIL ( 5.25 sec) CH3_md_admm.inp - RUNTIME FAIL ( 2.33 sec) CH3_md_periodic.inp -6.826364544 OK ( 5.97 sec) H2O_added_mos.inp - RUNTIME FAIL ( 5.61 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-rpa-cubic-scaling-2 (85 of 381) done in 36.96 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw-kpoints G0W0_kpoints_in_self_energy.inp 12.8664 OK ( 4.67 sec) G0W0_kpoints_in_self_energy_at_HSE06.inp - RUNTIME FAIL ( 6.13 sec) G0W0_kpoints_in_self_energy_RI_overlap.inp - RUNTIME FAIL ( 4.97 sec) G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp - RUNTIME FAIL ( 4.01 sec) G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp - RUNTIME FAIL ( 4.62 sec) G0W0_kpoints_in_self_energy_gap_printing.inp 18.7207 OK ( 4.44 sec) G0W0_kpoints_in_self_energy_open_shell.inp:E_G0W0_alpha_gap_old 14.0599 OK ( 3.96 sec) G0W0_kpoints_in_self_energy_open_shell.inp:E_G0W0_beta_gap_old 27.6374 OK ( 3.96 sec) G0W0_IH_SOC.inp - RUNTIME FAIL ( 2.94 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw-kpoints (86 of 381) done in 39.69 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-tddfpt-static CH3_tddfpt_smeared_occ.inp 0.490948 OK ( 1.75 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-tddfpt-static (87 of 381) done in 1.75 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/xTB/regtest-1 ch2o.inp -7.844565703 OK ( 1.18 sec) ch2o_geo.inp -7.846529425 OK ( 0.67 sec) ch2o_lsd.inp -7.196501824 OK ( 1.52 sec) ch2o_smear.inp -7.196501824 OK ( 1.36 sec) tmol.inp -41.90845661 OK ( 0.84 sec) h2.inp -1.034582236 OK ( 2.14 sec) h2_kab.inp -0.9981670761 OK ( 2.14 sec) h2o-md.inp -185.1438571 OK ( 3.64 sec) h2o_str.inp -5.765246732 OK ( 2.02 sec) h2o_strsym.inp - OK ( 1.60 sec) h2o-atprop.inp -185.162622 OK ( 3.21 sec) h2o-atprop0.inp -187.4549931 OK ( 0.93 sec) si_geo.inp -14.51194887 OK ( 1.15 sec) si_kp.inp -14.73191526 OK ( 7.66 sec) h2o_dimer.inp -11.54506384 OK ( 1.48 sec) ghost.inp -1.034582219 OK ( 0.85 sec) tcif.inp -27.71649843 OK ( 0.78 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/xTB/regtest-1 (88 of 381) done in 33.18 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-mp2-grad-1 H2O_grad_mme.inp -16.76697306 OK ( 4.51 sec) H2O_grad_gpw.inp -16.99004945 OK ( 4.33 sec) H2O_grad_gpw_single_group.inp -16.99004945 OK ( 4.46 sec) HF_dipole.inp -24.66045466 OK ( 2.82 sec) H2_H2_no_freeHFX.inp -2.30743215 OK ( 2.74 sec) H2_MP2_debug.inp -1.146241032 OK ( 9.49 sec) H2O_grad_ri-hfx.inp -16.76437041 OK ( 3.78 sec) H2O_grad_blksize.inp -16.99004945 OK ( 4.77 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-mp2-grad-1 (89 of 381) done in 36.90 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035427 OK ( 1.88 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035427 OK ( 1.74 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446 OK ( 3.55 sec) H2O-hybrid-cam-lda0.inp -76.47215215 OK ( 1.63 sec) H2O-tpssx_libxc.inp -33.88300963 OK ( 1.18 sec) diamond_br89_libxc_uks.inp -11.06630465 OK ( 3.30 sec) diamond_br89_libxc.inp -11.06581271 OK ( 2.44 sec) H2O-tpss_lsd.inp -34.34060246 OK ( 2.23 sec) H2O-hybrid-wb97x2lp-libxc.inp -16.89949382 OK ( 2.27 sec) H2O-hybrid-wb97x2tqz-libxc.inp -16.91942387 OK ( 2.32 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-libxc (90 of 381) done in 22.54 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 680.951 OK ( 2.67 sec) O2-UKS-NMR-2.inp 681.487 OK ( 2.69 sec) O2-UKS-NMR-3.inp 681.335 OK ( 2.64 sec) O2-UKS-NMR-4.inp 714.209 OK ( 1.33 sec) O2-UKS-NMR-5.inp 681.472 OK ( 3.11 sec) O2-UKS-NMR-6.inp 681.551 OK ( 3.06 sec) O2-UKS-NMR-7.inp 681.278 OK ( 2.77 sec) O2-UKS-NMR-8.inp 681.486 OK ( 2.93 sec) O2-UKS-NMR-9.inp 681.339 OK ( 2.69 sec) O2-UKS-NMR-10.inp 681.242 OK ( 2.97 sec) O2-UKS-NMR-11.inp 681.551 OK ( 3.04 sec) O2-UKS-NMR-12.inp 683.116 OK ( 3.10 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-nmr-uks-1 (91 of 381) done in 33.00 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-debug-1 h2o_dipole.inp 0.9089276367 OK ( 4.53 sec) h2o_polar.inp 16.63476914 OK ( 4.49 sec) h2o_pdip.inp 0.9610185618 OK ( 3.43 sec) h2o_periodic.inp 13.97414407 OK ( 4.22 sec) h2o_gga.inp 16.51424715 OK ( 7.39 sec) h2o_gapw.inp 17.06084534 OK ( 4.31 sec) h2o_gapw_xc.inp 17.06560589 OK ( 4.85 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-debug-1 (92 of 381) done in 33.22 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349885 OK ( 2.59 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212145 OK ( 5.30 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452 OK ( 1.52 sec) CH2O_tddfpt_stda-pbe-s_doexchange.inp 0.155105 OK ( 1.58 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483 OK ( 0.64 sec) CH2O_stda-xtb-s.inp 0.0779158 OK ( 0.66 sec) CH2O_stda-dip.inp 0.0779158 OK ( 0.65 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658 OK ( 1.43 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329 OK ( 2.55 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565 OK ( 1.40 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391 OK ( 2.08 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489 OK ( 2.02 sec) H2O_tddfpt_stda-s-1.inp 0.173021 OK ( 1.00 sec) NO_tddfpt_stda-s-1.inp 0.375613 OK ( 1.80 sec) water_xTB.inp 0.125917 OK ( 4.17 sec) water_xTBi_NTO.inp 0.125917 OK ( 4.32 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-tddfpt-stda (93 of 381) done in 33.71 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-scalable-gw 01_G0W0_periodic_H2O.inp 9.855 OK ( 2.11 sec) 02_G0W0_IH_SOC_LDOS.inp - RUNTIME FAIL ( 2.56 sec) 03_G0W0_bandstructure_IH_chain.inp - RUNTIME FAIL ( 3.72 sec) 04_G0W0_SOC_TeH_chain_open_shell_kp_extrapol.inp - RUNTIME FAIL ( 3.35 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_G0W0_direct_gap 5.178 OK ( 2.19 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_SCF_SOC_gap 0.306 OK ( 2.19 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_G0W0_SOC_gap 5.134 OK ( 2.19 sec) 06_G0W0_periodic_H2O_Hedin_shift.inp 10.417 OK ( 2.08 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF.inp - RUNTIME FAIL ( 7.61 sec) 08_G0W0_periodic_H2Te_kp_sampling_SCF_FREQ_MAX_FIT_10_eV.inp - RUNTIME FAIL ( 7.94 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-scalable-gw (94 of 381) done in 35.95 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506 OK ( 0.78 sec) H2O-gapw-all.inp -75.88129901 OK ( 0.80 sec) H2O-gapw-all_localize.inp 7.028820965 OK ( 0.69 sec) H2O-gapw-all_localize_crazy.inp 7.028820964 OK ( 0.70 sec) H2O-gapw-all_loc_list.inp 6.987603746 OK ( 0.69 sec) H2O-gapwxc-gth.inp -17.16421781 OK ( 0.99 sec) H2S-gapw.inp -11.26886318 OK ( 0.75 sec) HF_gapw_all_LB.inp -98.78814781 OK ( 0.79 sec) OF_gapw_all_lsd_LB.inp -174.1009373 OK ( 1.34 sec) H-gapw-all.inp -0.4930318067 OK ( 0.75 sec) He2-all.inp -5.003985211 OK ( 0.83 sec) He2-all-md.inp -5.0291507 OK ( 1.58 sec) H2O-gapw-gth-pvh.inp -17.16034506 OK ( 0.88 sec) H2O-gapw-all_noortho.inp -75.88145711 OK ( 0.98 sec) H2O-gapw-all_localize_noortho.inp 7.031761159 OK ( 0.73 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.031761168 OK ( 0.78 sec) Be_GAPW.inp -14.78558414 OK ( 0.76 sec) Na_atom.inp -154.8056356 OK ( 1.78 sec) h2o_dist.inp -17.10541211 OK ( 1.31 sec) H2S-gapw-gop.inp -11.25667349 OK ( 1.07 sec) H2S-gapw-ot.inp -11.0331865 OK ( 0.82 sec) H2S-gapw-gop-ot.inp -11.25777226 OK ( 1.20 sec) xrd.inp - OK ( 1.03 sec) HF_gapw_TPSS.inp -100.3825613 OK ( 2.87 sec) HF_voronoi.inp -24.76685071 OK ( 3.58 sec) HF_all_voronoi.inp -99.8189293 OK ( 2.09 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gapw (95 of 381) done in 30.56 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504 OK ( 1.72 sec) H2O-trunc-auto.inp -75.99943504 OK ( 1.70 sec) H2O-coul-0.inp -76.02314791 OK ( 1.45 sec) H2O-trunc-auto-md.inp -75.23859766 OK ( 3.14 sec) CH3-trunc-auto.inp -39.13005531 OK ( 2.27 sec) CH3-trunc-1.inp -39.3611631 OK ( 2.40 sec) CH3-trunc-auto-md.inp -38.7264302 OK ( 4.23 sec) CH3-coul-0.inp -39.3991023 OK ( 2.13 sec) h2o-respa.inp -76.02310919 OK ( 7.19 sec) h2o-respa_restart.inp -76.02267217 OK ( 5.50 sec) H2O-id-auto.inp -88.00800459 OK ( 1.53 sec) graphene_periodic_XY.inp -77.25992466 OK ( 1.44 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-hfx-periodic (96 of 381) done in 34.71 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ot-2 N3-1.inp -29.59821176 OK ( 0.74 sec) N3-2.inp -29.65932125 OK ( 1.16 sec) N3-3.inp -29.49104041 OK ( 1.29 sec) N3-4.inp -29.21393267 OK ( 1.26 sec) N3-5.inp -29.50636857 OK ( 1.71 sec) N3-6.inp -29.47155901 OK ( 1.23 sec) N3-7.inp -29.34245996 OK ( 1.42 sec) N3-8.inp -27.49588881 OK ( 1.14 sec) N3-9.inp -29.51855476 OK ( 1.00 sec) N3-10.inp -29.76885497 OK ( 0.95 sec) H2O-sic-ad-1.inp -16.09479367 OK ( 0.77 sec) H2O-sic-ad-2.inp -16.19211476 OK ( 0.79 sec) H-1.inp -0.4874782293 OK ( 0.74 sec) H-2.inp -0.4874758872 OK ( 0.66 sec) H2O-1.inp -15.4223921 OK ( 0.63 sec) H2O.inp -17.16150637 OK ( 1.06 sec) H2O-dist-1.inp -34.28553811 OK ( 0.84 sec) H2O-dist-2.inp -34.28553811 OK ( 0.74 sec) H2O-dist-3.inp -34.28553811 OK ( 0.77 sec) H2O-dist-4.inp -34.28553811 OK ( 0.78 sec) H2O-dist-8.inp -33.4701239 OK ( 0.63 sec) H2_trip.inp -0.7161956351 OK ( 0.88 sec) C-sic-1.inp -5.252602348 OK ( 1.18 sec) C-sic-2.inp -5.284206206 OK ( 0.95 sec) C_ot.inp -5.337464545 OK ( 0.77 sec) C_fermi.inp -5.341092846 OK ( 0.69 sec) Al_fermi.inp -8.172968387 OK ( 1.08 sec) H2O-plan-2.inp - OK ( 1.23 sec) H2O-plan-3.inp - OK ( 2.75 sec) H2O-broy.inp -15.92280593 OK ( 0.75 sec) H2O-dist-17.inp -33.4701239 OK ( 0.67 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ot-2 (97 of 381) done in 31.26 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-5 JAC.inp -123.3535437 OK ( 5.76 sec) JAC_us.inp -123.3028415 OK ( 5.04 sec) JAC_gen.inp -125.3316819 OK ( 6.04 sec) arginine.inp 0.1094507244 OK ( 0.77 sec) arginine0.inp 0.1152673853 OK ( 0.74 sec) arginine_crossC.inp 0.1152673853 OK ( 0.67 sec) water_reord.inp 0.001837009433 OK ( 0.99 sec) phenobenz.inp 0.2187388483 OK ( 0.68 sec) liquid.inp -85.77479499 OK ( 1.21 sec) wat125.inp -2.014827862 OK ( 0.78 sec) wat125_Tanneal.inp 125.766658 OK ( 0.76 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.76 sec) argon_GENPOT.inp -0.2112299542 OK ( 0.87 sec) H2O-1-GENPOT.inp -0.0001707547128 OK ( 0.64 sec) H2O-1-GENPOT-2.inp -0.0001707547128 OK ( 0.63 sec) argon_GENPOT_fcc-ql.inp 0.7372533149 OK ( 0.63 sec) H2OFe-5_75.inp -4.640857361 OK ( 1.08 sec) acn-2.inp - OK ( 1.10 sec) H2OFe-5_75-2.inp - OK ( 0.93 sec) I3.inp 13.03987398 OK ( 0.76 sec) water_tip4p.inp -0.01113905294 OK ( 1.30 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-5 (98 of 381) done in 32.14 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-xc 1He_PBE.inp -2.892132545 OK ( 0.51 sec) 1He_PBEsol.inp -2.857059742 OK ( 0.53 sec) 1He_PBE0.inp -2.894541926 OK ( 0.54 sec) 1He_PBEsol0.inp -2.870771313 OK ( 0.53 sec) 3He_PBE.inp -1.898978065 OK ( 0.54 sec) 3He_PBEsol.inp -1.865368394 OK ( 0.58 sec) 3He_PBE0.inp -1.898189559 OK ( 0.53 sec) 3He_PBEsol0.inp -1.874085009 OK ( 0.56 sec) 1Ne_PBE.inp -128.8312029 OK ( 0.66 sec) 1Ne_PBEsol.inp -128.4920821 OK ( 0.54 sec) 1Ne_PBE0.inp -128.8360414 OK ( 0.53 sec) 1Ne_PBEsol0.inp -128.5969814 OK ( 0.60 sec) 1H2_PBE.inp -1.158884432 OK ( 4.50 sec) 3H2_PBE.inp -0.7952706724 OK ( 7.59 sec) 1H2_PBEsol.inp -1.140600615 OK ( 5.42 sec) 3H2_PBEsol.inp -0.7757007453 OK ( 8.49 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-xc (99 of 381) done in 32.64 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/SE/regtest-3-2 H2_check.inp -0.0371156628 OK ( 0.51 sec) O2.inp -23.35034419 OK ( 1.68 sec) H2O-3.inp -23.37414918 OK ( 4.69 sec) N3-rp_colvar.inp -270.2156344 OK ( 4.30 sec) Periclase.inp -44.9984819 OK ( 1.90 sec) Periclase_2.inp -42.82308226 OK ( 3.81 sec) H2O-MNDO-KDSOd.inp -351.3790806 OK ( 2.34 sec) LM-KSDO.inp -5270.281693 OK ( 2.80 sec) LM-KSDO-D.inp -5270.377102 OK ( 3.91 sec) SiO2.inp -2190.754856 OK ( 4.09 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/SE/regtest-3-2 (100 of 381) done in 30.03 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754473 OK ( 2.32 sec) argon06.inp -85.18920857 OK ( 1.34 sec) argon07.inp -85.02497818 OK ( 2.37 sec) argon08.inp -85.02306261 OK ( 2.32 sec) argon09.inp -85.02787776 OK ( 1.80 sec) argon10.inp -85.0278647 OK ( 1.93 sec) argon11.inp -84.67837137 OK ( 2.54 sec) argon12.inp -84.67843112 OK ( 2.98 sec) argon13.inp -84.81673426 OK ( 2.07 sec) argon14.inp -84.69943318 OK ( 1.51 sec) argon-beef.inp -42.46387625 OK ( 3.38 sec) dftd3bj_t1.inp -0.003551237838 OK ( 0.65 sec) dftd3bj_t2.inp -0.0589735622 OK ( 1.30 sec) dftd3bj_t3.inp -0.001124240038 OK ( 2.64 sec) dftd3bj_t4.inp -84.29833903 OK ( 1.89 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-dft-vdw-corr-3 (101 of 381) done in 31.04 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-almo-2 almo-fullx.inp -137.6538696 OK ( 1.89 sec) almo-no-deloc.inp -137.5573048 OK ( 1.67 sec) s-almo-no-deloc.inp -376.1008303 OK ( 1.91 sec) s-almo-no-deloc-odd-ne.inp -115.2556114 OK ( 1.92 sec) FH-chain.inp -98.10832 OK ( 2.08 sec) ion-pair.inp -115.0062796 OK ( 13.33 sec) LiF.inp -127.5393195 OK ( 3.12 sec) zero-electron-frag.inp -98.72860526 OK ( 3.44 sec) matrix-iterate.inp -127.3791245 OK ( 3.49 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-almo-2 (102 of 381) done in 32.84 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-tddfpt-gapw H2O_GAPW_1.inp 0.54888 OK ( 1.96 sec) H2O_GAPW_2.inp 0.590943 OK ( 2.76 sec) H2O_GAPW_3.inp 0.609312 OK ( 2.91 sec) H2O_GAPW_4.inp 0.619451 OK ( 2.45 sec) H2O_GAPW_5.inp 0.548873 OK ( 2.53 sec) H2O_GAPW_6.inp 0.609352 OK ( 3.23 sec) H2O_GAPW_XC_1.inp 0.619451 OK ( 4.86 sec) H2O_GAPW_XC_2.inp 0.812642 OK ( 5.41 sec) H2O_GAPW_XC_3.inp 0.845166 OK ( 2.57 sec) H2O_GAPW_XC_4.inp 0.845146 OK ( 2.49 sec) H2O_GAPW_1_triplet.inp 0.509622 OK ( 1.99 sec) Ne_GAPW_triplet.inp 1.6697 OK ( 1.66 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-tddfpt-gapw (103 of 381) done in 34.82 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-pol H2O-dimer-dangchang.inp -0.007071494644 OK ( 0.64 sec) H2OandI-dangchang.inp -2.649722647 OK ( 3.81 sec) deca_cg.inp -0.7108721183 OK ( 0.71 sec) deca_sc.inp -0.2527794713 OK ( 0.66 sec) ethanol_cg.inp -0.09237742877 OK ( 0.66 sec) ethanol_sc.inp -0.09237742877 OK ( 0.66 sec) nacl_cg.inp -160.3038542 OK ( 0.98 sec) nacl_sc.inp -160.3038542 OK ( 1.24 sec) quartz_cg.inp 11.09106256 OK ( 7.64 sec) quartz_sc.inp 11.09106257 OK ( 6.48 sec) flibe.inp -1.175120404 OK ( 0.64 sec) fli_small1.inp 1.310083444 OK ( 0.50 sec) fli_small2.inp -0.280532103 OK ( 0.54 sec) fli_small3.inp -0.2042610216 OK ( 0.58 sec) KCl.inp -24.17934865 OK ( 1.16 sec) H2O-dimer-dangchang-2.inp -0.007071494644 OK ( 0.57 sec) H2O-dimer-ref.inp - OK ( 0.53 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-pol (104 of 381) done in 27.99 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-pod helium-pbe-3A.inp -5.073245962 OK ( 4.99 sec) helium-pbe-4A.inp -5.080595414 OK ( 5.12 sec) helium-pbe-5A.inp -5.082976664 OK ( 4.05 sec) ethylene-pbe-4A.inp -26.56120429 OK ( 6.14 sec) furane-pbe-4A.inp -80.83277823 OK ( 14.37 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-pod (105 of 381) done in 34.66 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/ATOM/regtest-2 H.inp -0.4999999998 OK ( 0.67 sec) He_1.inp -1.399307797 OK ( 0.62 sec) He_2.inp -1.336212351 OK ( 0.56 sec) He_3.inp -1.416270865 OK ( 0.61 sec) He_5.inp -1.408879881 OK ( 0.59 sec) F_1.inp -24.17195477 OK ( 0.61 sec) F_2.inp -24.17195477 OK ( 0.56 sec) F_3.inp -24.17195477 OK ( 0.56 sec) F_4.inp -23.51779082 OK ( 0.56 sec) F_5.inp -23.43762368 OK ( 0.61 sec) U.inp -25598.25332 OK ( 2.24 sec) Ru.inp -15.95180662 OK ( 1.31 sec) Ru_basis.inp -15.95180662 OK ( 0.54 sec) Ru_conf.inp -15.98977747 OK ( 1.79 sec) atom_1.inp -0.4625068826 OK ( 0.60 sec) atom_2.inp -0.3568591391 OK ( 0.54 sec) atom_3.inp -0.4625068826 OK ( 0.52 sec) atom_4.inp -0.1465317301 OK ( 0.58 sec) atom_5.inp -0.4625068826 OK ( 0.55 sec) atom_c1.inp -0.460470116 OK ( 0.52 sec) atom_c2.inp -0.3486336494 OK ( 0.53 sec) atom_c3.inp -0.460470116 OK ( 0.52 sec) atom_c4.inp -0.03818239205 OK ( 0.51 sec) atom_c5.inp -0.460470116 OK ( 0.52 sec) slater_0.inp -2.847630187 OK ( 0.55 sec) slater_1.inp -526.292494 OK ( 0.51 sec) slater_2.inp -24.24303605 OK ( 0.62 sec) slater_3.inp -2.838751324 OK ( 0.50 sec) slater_4.inp 8.063992741 OK ( 0.50 sec) slater_5.inp 109583.1142 OK ( 0.52 sec) slater_6.inp 3762956.062 OK ( 0.56 sec) slater_7.inp -2.86165513 OK ( 0.87 sec) slater_8.inp -0.1875976021 OK ( 0.52 sec) slater_9.inp -525.7615444 OK ( 0.57 sec) slater_10.inp -2.84105821 OK ( 0.50 sec) Hg.inp -19601.62477 OK ( 1.49 sec) C.inp -37.7998718 OK ( 0.61 sec) C_ADMM.inp -37.7587218 OK ( 0.63 sec) C_tpss.inp -37.80143887 OK ( 0.66 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/ATOM/regtest-2 (106 of 381) done in 26.80 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gpw-5 si8_pmix.inp -31.29234301 OK ( 1.18 sec) si8_kerker.inp -31.15224295 OK ( 1.21 sec) si8_pulay.inp -31.16058546 OK ( 1.22 sec) si8_broy.inp -31.14863008 OK ( 1.16 sec) si8_pulay_md.inp -31.16216175 OK ( 2.97 sec) si8_pulay_skip.inp -31.16145405 OK ( 1.63 sec) si8_pulay_reduce.inp -31.16058546 OK ( 1.17 sec) si8_pulay_restore.inp -31.16058546 OK ( 1.23 sec) si8_pulay_inverse.inp -31.16058546 OK ( 1.20 sec) si8_pulay_inv_dbcsr.inp -31.16058546 OK ( 1.18 sec) si8_pulay_off.inp -31.16058546 OK ( 1.15 sec) si8_pmix_nosmear_mocubes.inp -31.18760297 OK ( 1.16 sec) si8_pulay_mocubes.inp -31.16058546 OK ( 1.13 sec) si7c_kerker_test4.inp -32.89224024 OK ( 1.33 sec) si7c_kerker_test4_nopmix.inp -32.96309487 OK ( 1.30 sec) si7c_pulay_gapw.inp -32.83223838 OK ( 1.57 sec) si7c_broy_gapw.inp -32.75458171 OK ( 1.70 sec) si7c_broy_gapw_a04_atomic.inp -32.8400475 OK ( 2.03 sec) si7c_broy_gapw_a04_restart.inp -32.70494374 OK ( 0.88 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202169 OK ( 2.03 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gpw-5 (107 of 381) done in 28.44 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-mp2-grad-2 O2_dyn.inp -31.51914825 OK ( 3.13 sec) O2_dyn_mme.inp 0.505855755 OK ( 5.18 sec) CH_dyn_screen.inp -5.700357833 OK ( 4.41 sec) CH_dyn_screen_single_group.inp -5.700357833 OK ( 4.27 sec) MOM_MP2_geoopt.inp -13.96941491 OK ( 3.61 sec) H2O_MD_mme.inp -17.05680758 OK ( 5.82 sec) O2_dyn_ri-hfx.inp -31.51851136 OK ( 3.73 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-mp2-grad-2 (108 of 381) done in 30.15 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-hfx-ri H2O-hfx-coulomb.inp - RUNTIME FAIL ( 3.16 sec) H2O-hfx-identity.inp -76.00818469 OK ( 2.55 sec) H2O-hfx-periodic-ri-truncated.inp -66.82684206 OK ( 3.49 sec) H2O-hybrid-b3lyp.inp -76.15902937 OK ( 1.02 sec) CH-hfx-ri-mo.inp -37.92293656 OK ( 1.06 sec) CH-hfx-ri-rho.inp -38.26515058 OK ( 2.78 sec) CH3-ADMM.inp - RUNTIME FAIL ( 3.22 sec) CH3-hfx-converged.inp -7.213172101 OK ( 7.01 sec) Ne-hybrid-periodic-shortrange.inp -772.9611325 OK ( 6.93 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-hfx-ri (109 of 381) done in 31.22 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Pimd/regtest-2 water-micro-helium.inp 0.001071348962 OK ( 0.66 sec) water-micro-helium-therminit.inp 0.001071374994 OK ( 0.70 sec) w512_pint_nose.inp 9.578071153 OK ( 2.16 sec) w512_pint_gle.inp -3.5646497 OK ( 2.21 sec) w512_pint_pile.inp 3.107998057 OK ( 2.67 sec) w512_pint_piglet.inp 218.9911465 OK ( 4.50 sec) w512_pint_qtb_fp0.inp 3.109715263 OK ( 2.93 sec) w512_pint_qtb_fp1.inp 3.110270402 OK ( 3.15 sec) w512_pint_qtb_fp1-1.restart 3.15487592 OK ( 3.87 sec) centroid_velocity_init.inp 0.3299975199 OK ( 0.75 sec) he32_density.inp -2.141557593e-05 OK ( 1.94 sec) he32_only_worm.inp 0.0003284803258 OK ( 0.68 sec) he32_only_worm_restart.inp 0.0003105689382 OK ( 0.61 sec) water-in-helium-worm.inp -0.0004243530344 OK ( 0.72 sec) water-in-helium-striding.inp 0.09214963489 OK ( 0.93 sec) water_in_helium_nnp.inp 0.1885428482 OK ( 1.55 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Pimd/regtest-2 (110 of 381) done in 30.01 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-stda-force-3 h2o_f18.inp -16.6686002 OK ( 4.45 sec) h2o_f19.inp -16.67209151 OK ( 4.89 sec) h2o_f20.inp -16.67215318 OK ( 4.58 sec) h2o_f21.inp -17.01262005 OK ( 2.65 sec) h2o_f22.inp -17.13162782 OK ( 4.24 sec) h2o_f23.inp -17.19069235 OK ( 3.52 sec) h2o_f24.inp -17.19751729 OK ( 5.92 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-stda-force-3 (111 of 381) done in 30.25 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -663.3972841 OK ( 27.22 sec) tyrosine_NVT.inp -481.7160599 OK ( 6.25 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QMMM/SE/regtest-force-mixing (112 of 381) done in 33.47 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gapw-4 CO.inp -111.9885366 OK ( 0.85 sec) CO_xastpxfh.inp -92.34078808 OK ( 1.19 sec) CO_xastpxfh_locall.inp -92.76703521 OK ( 1.36 sec) CO_xastpxfh_150Ry.inp -92.84739366 OK ( 1.58 sec) CO_xastpxfh_pdos.inp -92.34078808 OK ( 1.48 sec) H2O_gpw.inp -17.10774258 OK ( 1.80 sec) Ne-BP.inp -128.0434604 OK ( 1.21 sec) H2O_gpw_full_gapw.inp -17.10774258 OK ( 2.07 sec) H2O_Onopaw.inp -17.10774258 OK ( 1.99 sec) H2O_allnopaw.inp -16.14000417 OK ( 3.70 sec) H2O_Hnopaw_pp.inp -14.674615 OK ( 0.74 sec) H_hf_gapw_forcepaw.inp -0.424276506 OK ( 1.24 sec) H_hf_gapw_nopaw.inp -0.4241931287 OK ( 1.22 sec) H_hf_gapw_nopaw_full.inp -0.4241931287 OK ( 1.15 sec) H2O_Onopaw_gop.inp -17.10699809 OK ( 1.76 sec) Fe.inp -1169.322616 OK ( 0.83 sec) H2O_constant_extpot_GAPW.inp -17.15693243 OK ( 1.32 sec) H2O_uniform_efield_GAPW.inp -17.15696477 OK ( 1.39 sec) O2_xas_beta_spin.inp -20.79715368 OK ( 2.10 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gapw-4 (113 of 381) done in 28.95 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.368509641 OK ( 3.94 sec) CH3-PBE0.inp -7.369362463 OK ( 3.12 sec) CH3-PBE0_TC.inp -7.358801267 OK ( 5.58 sec) CH4-HSE06.inp -8.077521728 OK ( 2.80 sec) CH4-HSE06_2.inp -8.077521728 OK ( 2.91 sec) CH4-HSE06_TC_2.inp -8.077521728 OK ( 3.87 sec) CH4-rsLDA.inp -8.480911466 OK ( 3.08 sec) CH4-PBE0.inp -8.078590575 OK ( 2.47 sec) CH4-PBE0_TC.inp -8.064936474 OK ( 3.82 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-hfx-wfn-fitting (114 of 381) done in 31.59 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.14569122 OK ( 2.75 sec) RI_RPA_H2O_overlap_metric.inp -17.14553885 OK ( 2.63 sec) RI_RPA_CH3.inp -7.415612316 OK ( 3.43 sec) RI_RPA_H2O_SYRK.inp -17.14569122 OK ( 2.88 sec) RI_RPA_minimax_H_atom.inp -0.5101229015 OK ( 1.62 sec) RI_RPA_H2O_minimax.inp -17.14569126 OK ( 2.77 sec) RI_RPA_H2O_PBE0.inp -17.12286363 OK ( 2.88 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.12521782 OK ( 4.04 sec) RI_RPA_H2O_Obara_Saika.inp -17.16020446 OK ( 1.88 sec) RI_RPA_H2O_svd.inp -17.14569122 OK ( 2.47 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.14553012 OK ( 2.46 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ri-rpa (115 of 381) done in 29.81 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-pao-5 2H2O_equivar_ML.inp -34.46798518 OK ( 3.67 sec) 2H2O_equivar_ML_checkforces.inp - OK ( 7.43 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-pao-5 (116 of 381) done in 11.10 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756106 OK ( 12.83 sec) H2plus2_implicit_md.inp -0.4805707795 OK ( 9.62 sec) Hplus_dbl_cstr_md.inp -0.2405568842 OK ( 4.68 sec) H2O_dbl_cstr_otcg.inp -17.21985838 OK ( 5.20 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ps-implicit-2-1 (117 of 381) done in 32.33 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-dcdft-hfx N2_t01.inp -19.83213121 OK ( 2.36 sec) N2_t02.inp -19.83386918 OK ( 3.19 sec) N2_t03.inp -19.8444975 OK ( 2.52 sec) N2_t04.inp -19.82880679 OK ( 4.08 sec) N2_t05.inp -19.83505269 OK ( 4.73 sec) N2_t06.inp -19.82621027 OK ( 4.61 sec) N2_t07.inp -19.82950951 OK ( 3.70 sec) N2_t08.inp -19.82952305 OK ( 3.44 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-dcdft-hfx (118 of 381) done in 28.62 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.0229073561 OK ( 1.18 sec) dftd3_t5.inp -0.0001209522682 OK ( 1.20 sec) dftd3_t6.inp -84.2986351 OK ( 1.86 sec) dftd3_t7.inp -84.2986245 OK ( 1.98 sec) dftd3_t8.inp -0.00115782786 OK ( 2.56 sec) dftd3_t9.inp -0.001157726418 OK ( 1.26 sec) dftd3_t10.inp -0.001172963258 OK ( 1.20 sec) dftd3_t11.inp -84.29864001 OK ( 1.79 sec) dftd3_t12.inp -0.001172963258 OK ( 1.26 sec) dftd3_t13.inp -0.0004503705683 OK ( 0.75 sec) dftd3_t14.inp -0.0002234912301 OK ( 0.73 sec) dftd3_t15.inp -0.0002234912301 OK ( 0.75 sec) dftd3_t16.inp -242.3607727 OK ( 1.35 sec) argon-vdW-DF1.inp -85.04054535 OK ( 0.95 sec) argon-vdW-DF2.inp -85.20254545 OK ( 0.93 sec) argon-vdW-DF-cx.inp -84.54205188 OK ( 1.00 sec) argon-vdW-DF1-C09.inp -84.50117958 OK ( 0.87 sec) argon-vdW-DF-optB88.inp -84.83650261 OK ( 1.23 sec) argon-vdW-DF-optPBE.inp -84.83934532 OK ( 1.15 sec) argon-vdW-DF2-b86r.inp -84.62927315 OK ( 0.94 sec) argon-vdW-DF-cx0p.inp -42.30332493 OK ( 2.50 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-dft-vdw-corr-2 (119 of 381) done in 27.44 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066 OK ( 3.91 sec) H2_dist_0.9_pao.inp -1.15369683 OK ( 4.40 sec) H2_dist_1.2_pao.inp -1.105593016 OK ( 3.48 sec) H2_dist_0.9_GP.inp -1.153605591 OK ( 0.81 sec) H2_dist_0.9_NN.inp -1.153602374 OK ( 1.46 sec) H2_dist_0.9_LAZY.inp -1.153510619 OK ( 0.73 sec) H2_GP_pot_checkforces.inp - OK ( 2.25 sec) H2_GP_overlap_checkforces.inp - OK ( 3.66 sec) H2_GP_r12_checkforces.inp - OK ( 1.94 sec) H2_LAZY_checkforces.inp - OK ( 2.11 sec) H2_NN_r12_checkforces.inp - OK ( 2.67 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-pao-4 (120 of 381) done in 27.43 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-3 silicon_cluster.inp -14.000246 OK ( 0.57 sec) silicon_cluster_2.inp -14.1634971 OK ( 0.61 sec) silicon_cluster_3.inp -14.50340225 OK ( 0.59 sec) silicon_cluster_4.inp -14.55204355 OK ( 0.77 sec) silicon_cluster_5.inp -14.56627672 OK ( 0.61 sec) silicon_cluster_6.inp -14.56368579 OK ( 0.62 sec) al2o3.inp -281.4947998 OK ( 1.29 sec) al2o3-res.inp -281.5185543 OK ( 1.78 sec) nh3_4x6.inp -0.6090690347 OK ( 0.72 sec) nh3_4x6_npt.inp -0.6125676353 OK ( 0.68 sec) nh3_dist.inp -0.6090687766 OK ( 0.69 sec) nh3_dist_npt.inp -0.6125675494 OK ( 0.70 sec) cu_eam_0.inp 0.165412608 OK ( 0.66 sec) cu_eam_1.inp -4.097149918 OK ( 0.72 sec) cu_eam_2.inp -4.096778366 OK ( 0.66 sec) cu_eam_3.inp -0.08911861109 OK ( 0.77 sec) NaCl.inp -75.42718738 OK ( 0.75 sec) NaCl-H2O.inp -8.480018753 OK ( 0.69 sec) water_2_TS.inp -0.000702308 OK ( 1.73 sec) water_2_TS_CG.inp -0.0034700359 OK ( 3.24 sec) argon.inp -0.0001787063 OK ( 0.52 sec) 2d_pot.inp -0.3565460964 OK ( 0.59 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.71 sec) ace_ala_nme-ambconn.inp -0.118530085 OK ( 0.70 sec) ace_ala_nme-amber.inp -0.109070715 OK ( 0.54 sec) agpt.inp -2.920773279 OK ( 0.78 sec) flibe_nopol.inp 0.01126002809 OK ( 0.53 sec) fli_nopol_small1.inp 2.935980451 OK ( 0.48 sec) fli_nopol_small2.inp 0.008731955712 OK ( 0.53 sec) fli_nopol_small3.inp 3.641354401e-06 OK ( 0.48 sec) ch4_no_dihedrals.inp 0.0003547017347 OK ( 0.49 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-3 (121 of 381) done in 25.21 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/MC/regtest MC_QS.inp -51.34794469 OK ( 1.07 sec) MC_QS_restart.inp -51.34909 OK ( 1.22 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.31 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.22 sec) GEMC_swap_box1.inp 0.558722 OK ( 3.17 sec) canonical.inp 0.55333815 OK ( 0.59 sec) canonical_bias.inp 0.38566238 OK ( 0.77 sec) virial.inp -723.498 OK ( 0.90 sec) hmc.inp -2.49775342 OK ( 6.80 sec) MC_QS_cluster.inp -123.5071437 OK ( 9.27 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/MC/regtest (122 of 381) done in 28.33 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-kp-1 c_1.inp -45.1038466 OK ( 2.14 sec) c_2.inp -45.68042106 OK ( 4.42 sec) c_3.inp -45.66762356 OK ( 2.59 sec) c_4.inp -45.66762356 OK ( 2.51 sec) c_5.inp -46.02680479 OK ( 1.76 sec) c_6.inp -45.65758014 OK ( 1.65 sec) c_gapw.inp -302.0626071 OK ( 3.03 sec) c_gapwxc.inp -45.66746891 OK ( 2.99 sec) cn_1.inp -49.27303753 OK ( 3.22 sec) c_dos.inp -45.65703654 OK ( 3.08 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-kp-1 (123 of 381) done in 27.38 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-nmr-1 H2O-NMR-1.inp 60.5916 OK ( 1.49 sec) H2O-NMR-1_rst.inp 60.5916 OK ( 1.36 sec) H2O-NMR-2.inp 60.5387 OK ( 1.65 sec) H2O-NMR-3.inp 60.4205 OK ( 1.47 sec) H2O-NMR-4.inp 75.1661 OK ( 1.14 sec) H2O-NMR-5.inp 60.5387 OK ( 1.62 sec) H2O-NMR-6.inp 60.5387 OK ( 1.59 sec) H2O-NMR-7.inp 60.5916 OK ( 1.42 sec) H2O-NMR-8.inp 60.5387 OK ( 1.58 sec) H2O-NMR-9.inp 60.4205 OK ( 1.39 sec) H2O-NMR-10.inp 60.5916 OK ( 1.49 sec) H2O-NMR-11.inp 60.5387 OK ( 1.67 sec) H2O-NMR-12.inp 60.6583 OK ( 1.54 sec) H2O-NMR-1-postene.inp 60.5916 OK ( 1.50 sec) H2O-NMR-1-postgeo.inp 64.1761 OK ( 4.39 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-nmr-1 (124 of 381) done in 25.29 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw G0W0_H2O_PBE0.inp - RUNTIME FAIL ( 2.26 sec) G0W0_H2O_PBE0_ADMM.inp -17.08840479 OK ( 1.90 sec) G0W0_H2O_PBE_ADMM.inp -17.11063526 OK ( 1.59 sec) evGW_H2O_PBE.inp -17.05243767 OK ( 1.58 sec) evGW_H2O_PBE_Fermi_level_offset.inp - RUNTIME FAIL ( 4.87 sec) evGW_OH_PBE.inp -16.41492052 OK ( 2.13 sec) evGW_H2O_PBE_RI_HFX.inp -13.11247419 OK ( 1.31 sec) G0W0_H2O_PBE_periodic.inp - RUNTIME FAIL ( 4.73 sec) G0W0_H2O_PBE_pade.inp 16.2212 OK ( 1.36 sec) evGW_OH_PBE_svd.inp -16.41492052 OK ( 2.13 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.11247419 OK ( 1.41 sec) scGW0_H2O_PBE.inp -17.1184412 OK ( 1.51 sec) G0W0_H2O_PBE0_Hedin_shift.inp 16.8059 OK ( 1.49 sec) evGW0_H2O_PBE_set_sc_flag.inp 16.5546 OK ( 1.11 sec) evGW_H2O_PBE_set_sc_flag.inp 17.0863 OK ( 1.27 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw (125 of 381) done in 30.63 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-nmr-4 he-gapw-1.inp 100.307 OK ( 0.87 sec) h2o-gapw-1.inp 458.213 OK ( 1.51 sec) ch4-gapw-1.inp 332.896 OK ( 1.36 sec) o2-gapw-uks-1.inp 754.575 OK ( 3.17 sec) he-gapw-no-soft-1.inp 8.07283e-07 OK ( 0.82 sec) c2h2_list-1.inp 287.924 OK ( 1.78 sec) no_list-1.inp 587.006 OK ( 2.80 sec) h2o-no2-selected-states-1.inp 431.547 OK ( 2.27 sec) h2o-no2-selected-states-2.inp 323.211 OK ( 3.27 sec) w2_3-selected-states-1.inp 364.094 OK ( 1.64 sec) w2_3-selected-states-2.inp 1698.09 OK ( 1.07 sec) ch4-gapw-restart-1.inp 332.896 OK ( 1.49 sec) o2-gapw-uks-restart-1.inp 754.575 OK ( 3.39 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-nmr-4 (126 of 381) done in 25.44 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-mp2-grad-solvers H2O_grad_cg.inp -16.99004985 OK ( 4.12 sec) H2O_grad_sd.inp -16.99004941 OK ( 4.35 sec) H2O_grad_pr.inp -16.9900491 OK ( 4.66 sec) H2O_grad_richardson.inp -16.99005083 OK ( 4.64 sec) H2O_grad_cg_enforce.inp -16.99004985 OK ( 4.37 sec) H2O_grad_cg_recalc.inp -16.99004945 OK ( 4.75 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-mp2-grad-solvers (127 of 381) done in 26.89 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-1-2 water_3.inp 0.002476946664 OK ( 0.92 sec) water_3_g3x3.inp -0.0001460912836 OK ( 0.84 sec) water_3_dist.inp -0.000146090953 OK ( 0.84 sec) water32_hbonds_2.inp -1.107906624 OK ( 0.58 sec) water_hbonds_dist.inp 7.579961446e-05 OK ( 0.94 sec) ethene.inp 0.003001931812 OK ( 0.65 sec) butane.inp 0.04659131174 OK ( 1.03 sec) deca_ala.inp -1.036150905 OK ( 0.61 sec) deca_ala2.inp -1.036144564 OK ( 0.64 sec) deca_ala2_xyz.inp -1.011389102 OK ( 0.89 sec) deca_ala2_xyz_pdb.inp -1.026383719 OK ( 0.64 sec) deca_ala3.inp -1.036150905 OK ( 0.65 sec) deca_ala_reftraj.inp -1.036150905 OK ( 0.64 sec) deca_ala4.inp -1.041881139 OK ( 0.63 sec) deca_ala_reftraj2.inp -1.041881139 OK ( 0.67 sec) deca_ala_reftraj2_deprecated.inp -1.041881139 OK ( 0.64 sec) deca_ala_reftraj3.inp -1.041515539 OK ( 0.56 sec) deca_ala_reftraj3_deprecated.inp -1.041515539 OK ( 0.58 sec) deca_ala5.inp -0.9626461164 OK ( 0.62 sec) h2po4.inp -7.93833783 OK ( 1.35 sec) multi_psf.inp -3.795124601 OK ( 2.28 sec) multi_frag.inp -4.17322869 OK ( 3.26 sec) multi_frag_check.inp -4.17322869 OK ( 1.56 sec) deca_ala_intern.inp 0.1527991429 OK ( 0.63 sec) water_intern.inp 0.003267090217 OK ( 0.55 sec) argon_msst.inp 400.6214697 OK ( 0.61 sec) argon_msst_damped.inp 393.9878894 OK ( 0.70 sec) h2.inp 0.0031286159 OK ( 0.57 sec) h2_parse.inp 0.0031286159 OK ( 0.55 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-1-2 (128 of 381) done in 25.63 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802 OK ( 5.07 sec) Ar_mixed_planar.inp -21.07446762 OK ( 4.94 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642934 OK ( 1.33 sec) Ar_spatial_dep_dielec.inp -33.08869361 OK ( 4.26 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446805 OK ( 8.42 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ps-implicit-1-3 (129 of 381) done in 24.02 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-debug-2 h2o_lri.inp 22.21656445 OK ( 4.96 sec) h2o_pade_fd.inp 16.83333632 OK ( 6.00 sec) h2o_hfx.inp 10.69901972 OK ( 3.29 sec) h2o_hfx_admm.inp 15.32510905 OK ( 5.22 sec) h2o_admm_gapw.inp 10.85719649 OK ( 4.46 sec) h2o_admm_x.inp 10.87904453 OK ( 4.33 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-debug-2 (130 of 381) done in 28.26 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-2 H2O-32_ewald.inp -0.6115439358 OK ( 0.65 sec) H2O-32_PME.inp -0.6115441813 OK ( 0.70 sec) H2O-32_SPME.inp -0.6115450213 OK ( 0.66 sec) H2O-32_SPME_avg2.inp -0.6052731985 OK ( 0.61 sec) H2O-32_SPME_res_1.inp -0.600749554 OK ( 0.61 sec) H2O-32_SPME_res_2.inp -0.5899348033 OK ( 0.61 sec) H2O-32_SPME_res_3.inp -0.5958816533 OK ( 0.61 sec) H2O-32_SPME_res_4.inp -0.6089530269 OK ( 0.58 sec) H2O-32_NPT.inp -0.6145239942 OK ( 0.61 sec) H2O-32_NPT_res_1.inp -0.5973149057 OK ( 0.64 sec) H2O-32_NPT_res_2.inp -0.5883765526 OK ( 0.79 sec) H2O-32_NPT_res_3.inp -0.6017091629 OK ( 0.59 sec) H2O-32_NPT_res_4.inp -0.6173833818 OK ( 0.63 sec) H2O-32_NPT_res_5.inp -0.6145239942 OK ( 0.65 sec) water_IPBV.inp -7.744266187 OK ( 1.47 sec) water_IPBV_flex.inp -6.428099995 OK ( 1.41 sec) sod.inp 11.94215043 OK ( 0.68 sec) sod2.inp 11.94215043 OK ( 0.68 sec) H2O-32_SPME_fixed.inp -0.6246238854 OK ( 1.00 sec) H2O-32_SPME_fixed_mol.inp -0.6293465297 OK ( 1.04 sec) nacl_wat.inp -9.110296224 OK ( 1.90 sec) H2O-ST_debug.inp 1.97803e-06 OK ( 1.82 sec) H2O-32_SPME_fixed_clv.inp -8.022027443e-05 OK ( 0.72 sec) H2O-32_SPME_fixed_cross_clv.inp -0.004523242226 OK ( 0.70 sec) H2O_cs_intra_debug.inp:M054 6.99546743e-18 OK ( 1.94 sec) H2O_cs_intra_debug.inp:M082 1.57e-06 OK ( 1.94 sec) H2O_cs_intra_geo_opt.inp -0.9176996145 OK ( 0.75 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-2 (131 of 381) done in 25.00 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-rel h2o-1.inp -75.93975428 OK ( 2.05 sec) h2o-2.inp -75.93978939 OK ( 1.94 sec) h2o-3.inp -75.94409355 OK ( 5.80 sec) h2o-4.inp -75.95928404 OK ( 6.39 sec) h2o-5.inp -75.51398967 OK ( 5.43 sec) Hg_rel.inp -19596.66536 OK ( 8.44 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-rel (132 of 381) done in 30.06 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-hfx-ri-2 CH-hfx-ri-rho.inp -38.26474358 OK ( 4.53 sec) CH-hfx-ri-mo.inp - RUNTIME FAIL ( 4.73 sec) Ne-hfx-pbc-metric-rho.inp -636.7201038 OK ( 2.93 sec) Ne-hfx-pbc-metric-mo.inp -635.5117223 OK ( 4.67 sec) CH3-b3lyp-ADMM.inp - RUNTIME FAIL ( 3.19 sec) H2O-pbe0-stress-truncated.inp 11057.81487 OK ( 6.39 sec) H2O-hfx-stress-identity.inp 7894.29744 OK ( 2.70 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-hfx-ri-2 (133 of 381) done in 29.15 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-kp-hfx-ri-admm hBN_gapw_lsd.inp - RUNTIME FAIL ( 4.97 sec) hBN_gpw_pbe0.inp - RUNTIME FAIL ( 3.15 sec) LiH_gapw_pbex.inp - RUNTIME FAIL ( 1.94 sec) LiH_gpw_none.inp - RUNTIME FAIL ( 3.13 sec) diamond_admmp.inp - RUNTIME FAIL ( 5.16 sec) diamond_admmq.inp - RUNTIME FAIL ( 5.19 sec) diamond_admms.inp - RUNTIME FAIL ( 2.16 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-kp-hfx-ri-admm (134 of 381) done in 25.68 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-as-2 h2_gpw_nostore.inp:E_total -1.12622646 OK ( 2.25 sec) h2_gpw_nostore.inp:M092 4.08481739 OK ( 2.25 sec) h2_gpw_ht.inp:E_total -1.12622646 OK ( 1.76 sec) h2_gpw_ht.inp:M092 4.08599253 OK ( 1.76 sec) h2_gpw_ht_nostore.inp:E_total -1.12622646 OK ( 2.11 sec) h2_gpw_ht_nostore.inp:M092 4.08599253 OK ( 2.11 sec) h2_gpw_nostore_group.inp:E_total -1.12622646 OK ( 2.42 sec) h2_gpw_nostore_group.inp:M092 4.08481739 OK ( 2.42 sec) h2_gpw_ht_group.inp:E_total -1.12622646 OK ( 1.92 sec) h2_gpw_ht_group.inp:M092 4.08599253 OK ( 1.92 sec) h2_gpw_ht_nostore_group.inp:E_total -1.12622646 OK ( 2.16 sec) h2_gpw_ht_nostore_group.inp:M092 4.08599253 OK ( 2.16 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-as-2 (135 of 381) done in 25.27 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/xTB/regtest-2 H2O-field-gopt.inp -5.769708187 OK ( 1.67 sec) H2O-field-gopt-lsd.inp -5.769707972 OK ( 1.80 sec) H2O-field.inp - OK ( 3.07 sec) H2O-field-lsd.inp -5.769592333 OK ( 0.88 sec) HF-field.inp -5.701622778 OK ( 1.17 sec) HF-field-gopt.inp -5.655931832 OK ( 1.93 sec) HF-field-debug.inp - OK ( 4.53 sec) HF-dfilter-debug.inp - OK ( 2.78 sec) HF-dfield-gopt.inp -5.660658889 OK ( 1.35 sec) HF-dfield.inp -5.660522424 OK ( 0.79 sec) HF-dfield-debug.inp - OK ( 2.06 sec) HF-loc-field.inp -5.652863033 OK ( 0.57 sec) HF-loc-field-gopt.inp -5.65791503 OK ( 1.23 sec) HF-loc-field-debug.inp - OK ( 1.22 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/xTB/regtest-2 (136 of 381) done in 25.05 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-mp2-block H2O_block_mp2.inp -17.18255771 OK ( 4.46 sec) CH3_block_mp2.inp -7.284101371 OK ( 3.04 sec) H2O_block_lr.inp -16.85061087 OK ( 2.81 sec) H2O_block_rpa.inp -17.14569122 OK ( 3.56 sec) H2O_block_mp2_grad.inp -16.99004945 OK ( 6.01 sec) H2O_block_sos_mp2_grad.inp -17.12960093 OK ( 4.67 sec) H2O_block_rpa_grad.inp -17.50431504 OK ( 3.14 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-mp2-block (137 of 381) done in 27.69 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324627 OK ( 10.12 sec) H2O_mixed_periodic_planar.inp -17.23057684 OK ( 11.28 sec) H2O_spatial_rho_dep_dielec.inp -17.2244645 OK ( 5.94 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-ps-implicit-2-2 (138 of 381) done in 27.35 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gapw-1 CO.inp -110.2423313 OK ( 0.69 sec) CO_xastphh.inp -100.2517107 OK ( 0.87 sec) CO_xastphh_r.inp -90.51322995 OK ( 1.02 sec) CO_xastpfh.inp -79.09997117 OK ( 1.23 sec) CH3SH_xastpfh_overlap.inp -430.5191253 OK ( 5.39 sec) CH3SH_xastpfh_list.inp -430.5190793 OK ( 2.02 sec) c8_pmix_gapw_all.inp -302.6337674 OK ( 1.93 sec) c8_pmix_gapw_all_xashh.inp -297.7708829 OK ( 1.61 sec) c8_broy_gapw_all.inp -303.719427 OK ( 0.93 sec) c8_broy_gapw_all_xashh.inp -294.5732141 OK ( 1.62 sec) CO_xastpfh_gsot.inp -79.09997114 OK ( 1.60 sec) CO_xastpflex.inp -104.7756481 OK ( 2.61 sec) CO_xastpflex_c0.3l0.7.inp -96.35045463 OK ( 0.86 sec) CO_xastpflex_c0.3.inp -96.24333753 OK ( 0.87 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gapw-1 (139 of 381) done in 23.24 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 3.24 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 2.90 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 3.13 sec) O2-HF-uks.inp 524.866496 OK ( 1.82 sec) CH3F-PBEh-admm-pseudo.inp 680.050621 OK ( 3.34 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 1.65 sec) Ne-pbc-truncated.inp - RUNTIME FAIL ( 2.71 sec) SiH4-HF-xps_only.inp - RUNTIME FAIL ( 4.09 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 3.87 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw2x (140 of 381) done in 26.76 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.369362463 OK ( 2.89 sec) CH3-BP-MO_NO_DIAG.inp -7.369362463 OK ( 2.93 sec) CH3-BP-NONE.inp -7.367849869 OK ( 2.77 sec) CH3-BP-NONE_OT_OFF.inp -7.398047942 OK ( 3.03 sec) CH3-BP-NO_CORR_GPW.inp -7.403396367 OK ( 2.23 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343 OK ( 3.00 sec) H2O-admm-emd.inp -16.76431183 OK ( 3.29 sec) H2-admm-rtp.inp -0.7637960793 OK ( 3.42 sec) H2-admm-rtp_restart.inp -0.7637960807 OK ( 2.25 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-admm-1 (141 of 381) done in 25.82 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-nequip water-sp.inp -17.19544091 OK ( 5.33 sec) water-bulk-dp.inp 37803.69609 OK ( 5.40 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-nequip (142 of 381) done in 10.73 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-almo-md almo-md-full-scf.inp -136.7058452 OK ( 4.44 sec) almo-md-full-x-then-scf.inp -136.9860951 OK ( 7.01 sec) almo-md-no-aspc.inp -136.4734843 OK ( 2.77 sec) xalmo-scf-md.inp -136.7055993 OK ( 5.00 sec) almo-md.inp -136.6225825 OK ( 3.12 sec) almo-md-wannier.inp -136.473479 OK ( 2.37 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-almo-md (143 of 381) done in 24.70 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-LnPP2 cecl3.inp -77.31559707 OK ( 1.71 sec) prcl3.inp -78.91224829 OK ( 1.60 sec) ndcl3.inp -79.61092935 OK ( 1.67 sec) pmcl3.inp -79.80305284 OK ( 1.68 sec) smcl3.inp -80.73520444 OK ( 1.62 sec) eucl3.inp -81.46010323 OK ( 1.65 sec) gdcl3.inp -82.08536205 OK ( 1.75 sec) tbcl3.inp -82.73896727 OK ( 1.70 sec) dycl3.inp -83.38393687 OK ( 1.77 sec) hocl3.inp -84.04982299 OK ( 1.78 sec) ercl3.inp -84.72562058 OK ( 1.80 sec) tmcl3.inp -85.00748037 OK ( 1.88 sec) ybcl3.inp -85.8791809 OK ( 1.91 sec) lucl3.inp -86.48488078 OK ( 1.71 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-LnPP2 (144 of 381) done in 24.22 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-lvlshift c2h2-gpw-inverse.inp:E_total -12.47387109 OK ( 3.02 sec) c2h2-gpw-inverse.inp:E_gap_DFT_2 0.261219 OK ( 3.02 sec) c2h2-gpw-off.inp:E_total -12.47387109 OK ( 3.02 sec) c2h2-gpw-off.inp:E_gap_DFT_2 0.261219 OK ( 3.02 sec) c2h2-gpw-off_svd.inp:E_total -12.3631507 OK ( 5.60 sec) c2h2-gpw-off_svd.inp:E_gap_DFT_2 0.299207 OK ( 5.60 sec) c2h2-gpw-reduce.inp:E_total -12.47387109 OK ( 3.27 sec) c2h2-gpw-reduce.inp:E_gap_DFT_2 0.261219 OK ( 3.27 sec) c2h2-gpw-restore.inp:E_total -12.47387109 OK ( 2.92 sec) c2h2-gpw-restore.inp:E_gap_DFT_2 0.261219 OK ( 2.92 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-lvlshift (145 of 381) done in 35.69 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-rtp-2 H2-emd_CN.inp -0.9022396856 OK ( 1.00 sec) H2-emd_EM.inp -0.9022400194 OK ( 1.42 sec) H2-emd_ETRS_PADE.inp -0.9022400194 OK ( 1.09 sec) H2-rtp_CN.inp -0.9022396834 OK ( 0.98 sec) H2-rtp_ETRS_PADE.inp -0.9022396835 OK ( 1.08 sec) H2-emd_restart.inp -0.9022400194 OK ( 1.10 sec) H2-emd_restart-1.inp -0.9022410277 OK ( 0.93 sec) H2-rtp_restart.inp -0.9022396835 OK ( 1.03 sec) H2-rtp_restart-1.inp -0.9022396836 OK ( 0.76 sec) H2-rtp-efield.inp -0.8312583089 OK ( 1.72 sec) H2-rtp-efield-vg.inp -0.8355022778 OK ( 1.63 sec) H2-rtp-efield-vg-restart.inp -0.7958942999 OK ( 0.95 sec) H2-emd-efield.inp -0.8760125223 OK ( 1.69 sec) H2-emd-efield-ramp.inp -0.8704554332 OK ( 1.57 sec) H2-emd-efield-custom.inp -0.8805787785 OK ( 1.61 sec) H2-rtp_ETRS_ARNOLDI.inp -0.8805676355 OK ( 1.06 sec) H2-emd_ETRS_ARNOLDI.inp -17.08579286 OK ( 2.10 sec) H2-emd_VG_ETRS_ARNOLDI.inp -17.08551343 OK ( 2.07 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-rtp-2 (146 of 381) done in 23.78 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Pimd/regtest-1 h2o_pint_fist_nose.inp 0.01072113287 OK ( 0.56 sec) h2o_pint_fist_nose_restart.inp 0.01072368584 OK ( 0.66 sec) h2o_pint_qs_nve.inp -17.13740405 OK ( 2.51 sec) h2o_pint_qs_nose.inp -17.12953708 OK ( 2.61 sec) h2o_pint_qs_nose_restart.inp -17.12953688 OK ( 2.55 sec) h2o_pint_exact_harm.inp 0.00285427771 OK ( 0.57 sec) h2o_pint_rpmd.inp 0.01150348773 OK ( 0.60 sec) h2o_pint_constraints_nose.inp 0.009752748812 OK ( 0.56 sec) h2o_pint_constraints_exact.inp 0.002812781208 OK ( 0.56 sec) h2o_pint_beadwise_constraints_exact.inp 0.002656664555 OK ( 0.56 sec) he32_only.inp -2.141557593e-05 OK ( 1.87 sec) he32_only_restart.inp -1.437723666e-05 OK ( 1.66 sec) water-in-helium.inp 0.001071754682 OK ( 1.74 sec) water-in-helium-restart.inp 0.001071612015 OK ( 1.61 sec) water-in-helium-lastforce.inp 0.001070816683 OK ( 1.56 sec) h2o_cmd_nose.inp 0.02504992648 OK ( 0.96 sec) h2o_cmd_pile.inp 0.006724687766 OK ( 0.78 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Pimd/regtest-1 (147 of 381) done in 21.92 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-admm-qps-2 H2O-ADMMP-GAPW_force.inp - OK ( 4.74 sec) H2O-ADMMQ-OPTX_geopt.inp -16.88367438 OK ( 2.82 sec) H2O-ADMMS-HYB_stress.inp 21234.33999 OK ( 2.56 sec) O2-ADMMP-HYB_geopt.inp -31.76841059 OK ( 2.37 sec) O2-ADMMQ-GAPW_stress.inp 26891.45758 OK ( 3.17 sec) O2-ADMMS-OPTX_force.inp - OK ( 5.79 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-admm-qps-2 (148 of 381) done in 21.44 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/SE/regtest-3-4 SiO2_lr_quad.inp -80.52738667 OK ( 2.54 sec) Al2O3.inp -202.4557038 OK ( 1.60 sec) gly_noangvel.inp -49.65419017 OK ( 2.14 sec) Co_complex.inp -134.129934 OK ( 1.05 sec) N3_rp_md.inp -270.16556 OK ( 4.39 sec) N3_dp_md.inp -270.1656937 OK ( 3.68 sec) N3_rp_dp_md.inp -270.165613 OK ( 4.44 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/SE/regtest-3-4 (149 of 381) done in 19.84 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.66 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.73 sec) H+.inp 0.016349648 OK ( 0.65 sec) ef.inp 0.0002374429735 OK ( 0.50 sec) h2o-32-g3x3-mult.inp -0.6108811618 OK ( 0.55 sec) 1atom_multipole.inp 3.42644949e-07 OK ( 0.55 sec) multipole_charge.inp -15.28764244 OK ( 0.52 sec) multipole_charge_check.inp -15.28764165 OK ( 0.49 sec) multipole_charge2.inp 6.59667401 OK ( 0.50 sec) multipole_charge3.inp 2.73306025 OK ( 0.53 sec) multipole_charge_dipole.inp -0.07507070758 OK ( 0.51 sec) multipole_charge_quadrupole.inp -0.0750696115 OK ( 0.49 sec) multipole_dipole.inp -0.01081858895 OK ( 0.53 sec) multipole_dipole_quadrupole.inp -0.002019442612 OK ( 0.49 sec) multipole_quadrupole.inp -0.001005395772 OK ( 0.48 sec) multipole_zero.inp 0.1138900356 OK ( 0.52 sec) deca_ala_include.inp -1.036150905 OK ( 0.61 sec) multipole_ch_dip.dbg_f.inp -1.244734915 OK ( 0.89 sec) multipole_ch_dip.dbg_f_real.inp -1.244734654 OK ( 1.11 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929488 OK ( 1.34 sec) multipole_ch_dip_qu.dbg_f.inp -0.4259598384 OK ( 0.77 sec) multipole_ch_qu.dbg_f.inp -1.023163613 OK ( 0.72 sec) multipole_ch_qu.dbg_f_real.inp -1.023163703 OK ( 1.90 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514 OK ( 1.40 sec) multipole_charge.dbg_f.inp -0.4486011401 OK ( 0.56 sec) multipole_charge.dbg_f_real.inp -0.445548301 OK ( 1.20 sec) multipole_charge.dbg_f_rec.inp -0.4486216233 OK ( 0.54 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-1-3 (150 of 381) done in 19.77 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.4955367553 OK ( 2.30 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703449 OK ( 1.88 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711206 OK ( 1.90 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703449 OK ( 1.86 sec) MD-1.inp -8.090700101 OK ( 5.30 sec) MD-2_OT.inp -8.088156907 OK ( 5.21 sec) MD-2_no_OT.inp -8.088175947 OK ( 5.15 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-admm-4 (151 of 381) done in 23.60 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-md-extrap extrap-1.inp -34.29743922 OK ( 1.06 sec) extrap-2.inp -34.29743947 OK ( 1.10 sec) extrap-3.inp -34.29743947 OK ( 1.01 sec) extrap-4.inp -34.29743962 OK ( 1.38 sec) extrap-5.inp -34.29743947 OK ( 1.02 sec) extrap-6.inp -34.2974397 OK ( 1.07 sec) extrap-7.inp -34.29743936 OK ( 1.27 sec) extrap-8.inp -34.29743792 OK ( 0.92 sec) extrap-9.inp -34.29743943 OK ( 1.13 sec) extrap-10.inp -34.29743947 OK ( 1.10 sec) extrap-1-far.inp -34.03789069 OK ( 1.04 sec) extrap-2-far.inp -34.03789067 OK ( 0.95 sec) extrap-3-far.inp -34.03789067 OK ( 0.96 sec) extrap-4-far.inp -34.03789067 OK ( 1.04 sec) extrap-5-far.inp -34.03789067 OK ( 0.96 sec) extrap-6-far.inp -34.03789056 OK ( 0.97 sec) extrap-7-far.inp -34.03789065 OK ( 1.08 sec) extrap-8-far.inp -34.03789067 OK ( 1.03 sec) extrap-9-far.inp -34.03789088 OK ( 1.08 sec) extrap-10-far.inp -34.03789067 OK ( 1.03 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-md-extrap (152 of 381) done in 21.22 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-15 metadyn1.inp -0.004656729457 OK ( 0.63 sec) metadyn2.inp -0.001467269462 OK ( 0.63 sec) metadyn3.inp -0.004655413968 OK ( 0.66 sec) metadyn4.inp -0.004664340983 OK ( 0.64 sec) metadyn5.inp 0.002608156579 OK ( 0.63 sec) metadyn6.inp -0.0001905990685 OK ( 0.67 sec) metadyn7.inp -0.0003393490556 OK ( 0.64 sec) metadyn8.inp 0.009809400932 OK ( 0.66 sec) fixed_points.inp 17.20019987 OK ( 0.56 sec) mtd_test0.inp -0.007528444529 OK ( 2.99 sec) mtd_test0_hill.inp -0.008277939535 OK ( 2.85 sec) mtd_test0_cuthill.inp -0.00876148635 OK ( 2.90 sec) mtd_test0_hillslow.inp -0.009752719333 OK ( 2.87 sec) mtd_test0_cuthillslow.inp -0.009807947449 OK ( 3.08 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/Fist/regtest-15 (153 of 381) done in 20.41 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/xTB/regtest-3 NdF3.inp -16.3090402 OK ( 0.61 sec) h2o_rtp.inp -5.765391523 OK ( 2.70 sec) h2o_emd.inp -5.766214835 OK ( 1.79 sec) si8_wan.inp -14.36588819 OK ( 1.02 sec) si_kp.inp -14.73033123 OK ( 1.41 sec) tmol.inp -41.90845661 OK ( 0.78 sec) ch2o.inp -7.844565703 OK ( 0.64 sec) ch2o_print.inp -7.844565703 OK ( 0.65 sec) ch2o_cube.inp -7.844565703 OK ( 0.75 sec) ch2o_dens.inp -7.844565703 OK ( 1.02 sec) ch2o_loc.inp -13.55045388 OK ( 0.98 sec) ch2o_mos.inp -7.844565703 OK ( 0.76 sec) si_print.inp -14.73033123 OK ( 1.50 sec) si_band.inp -14.73033123 OK ( 1.21 sec) H2O-geo-pdos.inp -5.768724843 OK ( 0.65 sec) graphite-stm.inp -7.914032283 OK ( 1.26 sec) si_dos.inp -14.73033123 OK ( 1.31 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/xTB/regtest-3 (154 of 381) done in 19.04 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-debug-3 h2o_pbe0.inp 0.4119019637 OK ( 3.14 sec) h2o_pbe0_admm.inp 0.4263691899 OK ( 2.62 sec) h2o_HSE06.inp 0.4362638654 OK ( 4.17 sec) h2o_HSE06_admm.inp 0.3816884589 OK ( 5.29 sec) h2o_pbe0TC.inp 0.4301922613 OK ( 4.42 sec) h2o_pbe0TC_admm.inp 0.3903946649 OK ( 2.45 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-debug-3 (155 of 381) done in 22.08 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599809 OK ( 3.39 sec) 2H2O_dpa_2.inp -34.38594922 OK ( 3.25 sec) 2H2O_dpa_3.inp -34.3855582 OK ( 3.66 sec) 2H2O_dpa_4.inp -34.32111694 OK ( 2.92 sec) 2H2O_dpa_5.inp -34.38555831 OK ( 4.70 sec) 2H2O_dpa_6.inp -34.32111695 OK ( 4.02 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-lrigpw-2 (156 of 381) done in 21.94 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.28 sec) CH4-PBE0_TC.inp -7.943922074 OK ( 2.33 sec) CH3-PBE0_TC.inp -7.343518038 OK ( 2.68 sec) CH3-PBE0_TC_LRC.inp -7.35848767 OK ( 3.22 sec) CH4-PBE0_TC_LRC.inp -7.960998212 OK ( 2.44 sec) farming-1.inp - OK ( 4.26 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.8719672 OK ( 1.14 sec) Ne-periodic-shortrange.inp -772.9818464 OK ( 3.09 sec) wB97X-V.inp -1.110989886 OK ( 1.81 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-hybrid-4 (157 of 381) done in 22.25 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166 OK ( 0.74 sec) C4H10-qmmm-gauss-1.inp -27.99615936 OK ( 0.64 sec) C4H10-qmmm-gauss-2.inp -14.56442038 OK ( 0.82 sec) C4H10-qmmm-gauss-3.inp -16.28646466 OK ( 1.02 sec) C4H10-qmmm-gauss-4.inp -14.206401 OK ( 1.05 sec) C4H10-qmmm-gauss-5.inp -14.28544754 OK ( 0.93 sec) C4H10-qmmm-gauss-6.inp -14.31222248 OK ( 0.97 sec) C4H10-qmmm-gauss-7.inp -14.81644226 OK ( 0.97 sec) C4H10-qmmm-gauss-9.inp -14.55938091 OK ( 0.85 sec) C4H10-qmmm-gauss-10.inp -58.78194355 OK ( 0.86 sec) C4H10-qmmm-gauss-11.inp -69.41864519 OK ( 1.18 sec) C11H24-qmmm-gauss-0.inp -27.43055948 OK ( 1.13 sec) sio2-qmmm-gauss-1.inp -487.2560265 OK ( 1.00 sec) sio2-qmmm-gauss-2.inp -487.3189845 OK ( 1.06 sec) sio2-qmmm-gauss-3.inp -488.027141 OK ( 0.88 sec) constr.inp -28.23141514 OK ( 1.72 sec) C4H10-qmmm-gauss-12.inp -14.31222248 OK ( 1.02 sec) constr_hb_mm.inp -30.72831524 OK ( 1.47 sec) constr_hb_qm.inp -30.55019252 OK ( 1.47 sec) water_3_dist.inp -17.13144098 OK ( 1.00 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QMMM/QS/regtest-3 (158 of 381) done in 20.79 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/DFTB/regtest-scc-2 base1.inp -4.08612338 OK ( 1.46 sec) base2.inp -4.08612338 OK ( 2.32 sec) base3.inp -4.085204604 OK ( 2.78 sec) str1.inp -4.086129009 OK ( 3.14 sec) str2.inp -32.67545045 OK ( 6.85 sec) str3.inp -4.085216098 OK ( 6.41 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/DFTB/regtest-scc-2 (159 of 381) done in 22.96 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254 OK ( 0.56 sec) simple_non-ortho_grid_validate.inp -18.04976254 OK ( 0.63 sec) simple_non-ortho_grid_ref.inp -18.04976254 OK ( 0.58 sec) simple_non-ortho_grid_cpu.inp -18.04976254 OK ( 0.57 sec) simple_non-ortho_grid_dgemm.inp -18.05635362 OK ( 0.66 sec) simple_ortho_grid_auto.inp -21.04944231 OK ( 0.85 sec) simple_ortho_grid_validate.inp -21.04944231 OK ( 0.90 sec) simple_ortho_grid_ref.inp -21.04944231 OK ( 0.88 sec) simple_ortho_grid_cpu.inp -21.04944231 OK ( 0.87 sec) simple_ortho_grid_dgemm.inp -21.04944232 OK ( 0.80 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472 OK ( 2.31 sec) H2O-1_non-ortho_grid_cpu.inp -17.17857472 OK ( 2.34 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857473 OK ( 2.45 sec) H2O-1_ortho_grid_auto.inp -17.17857476 OK ( 2.16 sec) H2O-1_ortho_grid_cpu.inp -17.17857476 OK ( 2.08 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476 OK ( 2.03 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-grid (160 of 381) done in 20.66 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-mp2-stress H2O_stress_an.inp -5255.52816 OK ( 2.29 sec) H2O_stress_numdiag_mme.inp - RUNTIME FAIL ( 4.92 sec) H2_stress_num.inp -31570.87759 OK ( 4.59 sec) H2_stress_num_mme.inp -11000.39785 OK ( 5.19 sec) CH3_stress_an.inp 166390.217 OK ( 4.58 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-mp2-stress (161 of 381) done in 21.57 sec Got more than 50 errors, aborting... ------------------------------- Errors --------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-tddfpt-force-3/h2o_f33.inp.out Spec: {'matcher': 'E_total', 'tol': 5e-10, 'ref': -16.75717077859828} Difference too large: 1.33e-03 > 5e-10, value: -16.77947056355701. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-tddfpt-force-3/h2o_f34.inp.out qs_scf_new_mos 52 9.0 0.000 0.000 0.561 0.561 qs_scf_loop_do_ot 52 10.0 0.000 0.000 0.561 0.561 ot_scf_mini 52 11.0 0.000 0.001 0.539 0.539 dbt_copy 6281 15.7 0.048 0.049 0.508 0.528 apply_hfx 23 10.0 0.000 0.000 0.503 0.505 hfx_matrix 23 11.0 0.000 0.000 0.502 0.504 qs_ks_update_qs_env_forces 3 6.0 0.000 0.000 0.482 0.482 precalc_derivatives 12 12.5 0.155 0.156 0.473 0.473 response_force 3 7.0 0.000 0.000 0.463 0.463 mp_sync 43949 16.7 0.392 0.454 0.392 0.454 integrate_v_rspace 112 12.2 0.003 0.003 0.429 0.433 ot_mini 52 12.0 0.000 0.000 0.377 0.377 reshape_mm_small 2481 19.1 0.151 0.151 0.364 0.367 potential_pw2rs 112 13.2 0.003 0.003 0.355 0.359 qs_ot_get_derivative 52 13.0 0.000 0.000 0.330 0.330 dbt_tas_dbm 3267 19.3 0.004 0.004 0.325 0.326 dbt_tas_create_split 10394 20.4 0.007 0.008 0.323 0.323 dbt_tas_create_split_rows_or_c 10394 21.4 0.026 0.026 0.316 0.316 make_m2s 3426 14.9 0.021 0.022 0.305 0.311 fhxc_kernel 19 12.0 0.000 0.000 0.284 0.284 dbm_multiply 3267 21.3 0.258 0.282 0.258 0.282 mp_alltoall_z22v 1221 17.5 0.194 0.248 0.194 0.248 dbt_tas_distribution_new 8927 19.3 0.110 0.111 0.229 0.229 mp_sum_l 89193 18.3 0.183 0.217 0.183 0.217 reshape_mm_compatible 3267 19.3 0.034 0.035 0.216 0.216 sum_up_and_integrate 55 11.8 0.000 0.000 0.208 0.212 mp_cart_create 21200 20.9 0.188 0.194 0.202 0.208 make_images 3426 15.9 0.051 0.053 0.199 0.207 multiply_cannon 1713 14.9 0.084 0.084 0.195 0.204 init_scf_loop 3 8.0 0.000 0.000 0.202 0.202 cp_dbcsr_sm_fm_multiply 270 11.7 0.003 0.003 0.198 0.200 dbt_reshape 2481 16.9 0.088 0.096 0.172 0.182 qs_ot_get_derivative_taylor 33 14.0 0.001 0.001 0.181 0.181 dbt_crop 5886 17.4 0.072 0.085 0.160 0.181 x_to_yz 577 16.5 0.077 0.086 0.164 0.175 dbt_split_blocks_generic 1416 16.3 0.028 0.029 0.173 0.174 yz_to_x 644 16.4 0.030 0.032 0.138 0.171 dbt_distribution_new_expert 3965 17.3 0.025 0.025 0.164 0.168 change_split 4140 20.4 0.010 0.010 0.164 0.165 apply_op_2_dft 23 10.0 0.001 0.001 0.152 0.154 dbm_reserve_blocks 22400 20.1 0.133 0.150 0.133 0.150 p_env_update_rho 23 10.0 0.000 0.000 0.146 0.146 pw_gather_p 644 15.4 0.137 0.144 0.137 0.144 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:18:59.182 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 144247 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-tddfpt -force-3 cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x79631c236872 in ??? #1 0x79631c235a05 in ??? #2 0x79631be21baf in ??? #3 0x79631be72884 in ??? #4 0x79631be21afd in ??? #5 0x79631be0a87e in ??? #6 0x79631be0a79a in ??? #7 0x79631be1a186 in ??? #8 0x796334e0cffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x796334bffb25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x796334bffb25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 144247 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-tddfpt-force-3/h2o_f35.inp.out qs_scf_loop_do_ot 52 10.0 0.000 0.000 0.561 0.561 ot_scf_mini 52 11.0 0.000 0.000 0.539 0.540 hfx_ri_update_ks_Pmat_KS 657 15.0 0.002 0.002 0.531 0.531 response_force 3 7.0 0.000 0.000 0.524 0.524 precalc_derivatives 12 12.5 0.140 0.142 0.435 0.435 integrate_v_rspace 112 12.2 0.003 0.003 0.428 0.433 hfx_ri_update_ks_Pmat_Px3C 657 15.0 0.001 0.001 0.387 0.387 ot_mini 52 12.0 0.000 0.000 0.382 0.382 potential_pw2rs 112 13.2 0.003 0.003 0.355 0.362 qs_ot_get_derivative 52 13.0 0.000 0.000 0.336 0.336 qs_ks_update_qs_env_forces 3 6.0 0.000 0.000 0.336 0.336 make_m2s 3430 14.9 0.021 0.022 0.308 0.314 dbt_tas_dbm 2974 19.5 0.003 0.003 0.308 0.308 mp_alltoall_z22v 1221 17.5 0.217 0.306 0.217 0.306 reshape_mm_small 2158 19.4 0.131 0.131 0.295 0.300 fhxc_kernel 19 12.0 0.000 0.000 0.276 0.277 dbm_multiply 2974 21.5 0.241 0.276 0.241 0.276 dbt_split_blocks_generic 2236 17.0 0.044 0.050 0.257 0.261 dbt_tas_create_split 9897 20.5 0.007 0.007 0.252 0.252 dbt_tas_create_split_rows_or_c 9897 21.5 0.025 0.025 0.245 0.246 dbt_distribution_new_expert 6180 17.9 0.038 0.038 0.230 0.243 mp_cart_create 22528 21.0 0.188 0.208 0.203 0.223 switch_ri_flavor 11 13.2 0.000 0.000 0.219 0.220 sum_up_and_integrate 55 11.8 0.000 0.000 0.212 0.217 make_images 3430 15.9 0.052 0.054 0.201 0.210 dbt_tas_distribution_new 10520 19.5 0.113 0.116 0.207 0.209 mp_sum_l 80593 18.5 0.158 0.207 0.158 0.207 multiply_cannon 1715 14.9 0.084 0.085 0.198 0.207 yz_to_x 644 16.4 0.029 0.031 0.153 0.206 cp_dbcsr_sm_fm_multiply 270 11.7 0.003 0.003 0.194 0.196 dbt_reshape 2686 17.1 0.091 0.108 0.178 0.193 x_to_yz 577 16.5 0.075 0.086 0.169 0.191 hfx_ri_update_ks_mo_copy_1 440 14.8 0.001 0.001 0.188 0.189 qs_ot_get_derivative_taylor 33 14.0 0.001 0.001 0.186 0.186 init_scf_loop 3 8.0 0.000 0.000 0.186 0.186 reshape_mm_compatible 2974 19.5 0.031 0.032 0.178 0.178 hfx_ri_update_ks_mo_MOx3C_R 220 14.8 0.000 0.000 0.173 0.173 hfx_ri_update_ks_mo_MOx3C_L 220 14.8 0.000 0.000 0.167 0.167 fft_wrap_pw1pw2_60 244 14.7 0.005 0.005 0.130 0.163 apply_op_2_dft 23 10.0 0.001 0.001 0.159 0.162 build_3c_derivatives 36 13.5 0.037 0.053 0.146 0.149 p_env_update_rho 23 10.0 0.000 0.000 0.148 0.148 pw_gather_p 644 15.4 0.128 0.144 0.128 0.144 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:19:07.132 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 144846 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-tddfpt -force-3 cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x794a94338872 in ??? #1 0x794a94337a05 in ??? #2 0x794a93f23baf in ??? #3 0x794a93f74884 in ??? #4 0x794a93f23afd in ??? #5 0x794a93f0c87e in ??? #6 0x794a93f0c79a in ??? #7 0x794a93f1c186 in ??? #8 0x794aacf0effb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x794aacd01b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x794aacd01b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 144847 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-xastdp/Ne-pbc-truncated.inp.out Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) sum_in w_i(1-|z_in|^2)/n Initial Spread (Berry) : 3196.9914021055 78.1540959326 9.7692619916 Localization by iterative distributed Jacobi rotation Iteration Functional Tolerance Time Localization for spin 1 converged in 4 iterations Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) sum_in w_i(1-|z_in|^2)/n Total Spread (Berry) : 0.2749014559 0.2744185491 0.0343023186 # Diagonalize localized MOs wrt the KS matrix in the subspace of each excited atom for better donor state identification. # Assign the relevant subset of the 8 lowest energy MOs to excited atoms Associated Associated Distance to MO spread (Ang^2) Spin MO index atom index atom kind MO center (Ang) -w_i ln(|z_ij|^2) --------------------------------------------------------------------------------- 1 5 1 Ne 1.858E-14 9.623E-03 --------------------------------------------------------------------------------- # Integrating the xc kernel on the atomic grids ... Excited atom, natoms in RI_REGION: --------------------------------- 1 1 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7b562b45b872 in ??? #1 0x7b562b45aa05 in ??? #2 0x7b562b046baf in ??? #3 0x7b5644031518 in MPID_Alloc_mem at src/mpid/ch4/src/ch4_init.c:988 #4 0x7b5643e22559 in internal_Alloc_mem at src/binding/c/c_binding.c:70142 #5 0x7b5643e22559 in PMPI_Alloc_mem at src/binding/c/c_binding.c:70199 #6 0x2c89ebd in dbm_mpi_alloc_mem at /opt/cp2k/src/dbm/dbm_mpi.c:483 #7 0x2c7f877 in actual_malloc at /opt/cp2k/src/dbm/dbm_mempool.c:43 #8 0x2c7f877 in internal_mempool_malloc at /opt/cp2k/src/dbm/dbm_mempool.c:155 #9 0x2c7f877 in dbm_mempool_host_malloc at /opt/cp2k/src/dbm/dbm_mempool.c:170 #10 0x2c7e2d6 in dbm_shard_allocate_promised_blocks at /opt/cp2k/src/dbm/dbm_shard.c:237 #11 0x2c8955e in dbm_reserve_blocks at /opt/cp2k/src/dbm/dbm_matrix.c:356 #12 0x2c7b819 in __dbm_api_MOD_dbm_reserve_blocks at /opt/cp2k/src/dbm/dbm_api.F:615 #13 0x2b59e32 in __dbt_tas_base_MOD_dbt_tas_reserve_blocks_index at /opt/cp2k/src/dbt/tas/dbt_tas_base.F:767 #14 0x2ab564a in __dbt_block_MOD_dbt_reserve_blocks_index at /opt/cp2k/src/dbt/dbt_block.F:255 #15 0x2866f36 in __xas_tdp_integrals_MOD_create_pqx_tensor._omp_fn.0 at /opt/cp2k/src/xas_tdp_integrals.F:247 #16 0x7b562b221265 in ??? #17 0x2878432 in __xas_tdp_integrals_MOD_create_pqx_tensor at /opt/cp2k/src/xas_tdp_integrals.F:243 #18 0x251d12d in __xas_tdp_atom_MOD_calculate_density_coeffs at /opt/cp2k/src/xas_tdp_atom.F:1003 #19 0x252744a in __xas_tdp_atom_MOD_init_xas_atom_env at /opt/cp2k/src/xas_tdp_atom.F:223 #20 0x24befe7 in xas_tdp_core at /opt/cp2k/src/xas_tdp_methods.F:333 #21 0x24c4693 in __xas_tdp_methods_MOD_xas_tdp at /opt/cp2k/src/xas_tdp_methods.F:214 #22 0x16ef277 in __qs_energy_utils_MOD_qs_energies_properties at /opt/cp2k/src/qs_energy_utils.F:188 #23 0xba298a in __qs_energy_MOD_qs_energies at /opt/cp2k/src/qs_energy.F:162 #24 0x1181a42 in __force_env_methods_MOD_force_env_calc_energy_force at /opt/cp2k/src/force_env_methods.F:260 #25 0x6a30a6 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:325 #26 0x6a5e91 in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:928 #27 0x697394 in cp2k at /opt/cp2k/src/start/cp2k.F:379 #28 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 153944 RUNNING AT affb2bb2c98b = EXIT CODE: 11 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Segmentation fault (signal 11) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw-cubic/scGW0_H2O_PBE_default_values.inp.out # 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 -------------- *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 282 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]: 419 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 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Backtrace for this error: #0 0x7cb535b5a872 in ??? #1 0x7cb535b59a05 in ??? #2 0x7cb535745baf in ??? #3 0x7cb54e7304d0 in MPID_Alloc_mem at src/mpid/ch4/src/ch4_init.c:988 #4 0x7cb54e521559 in internal_Alloc_mem at src/binding/c/c_binding.c:70142 #5 0x7cb54e521559 in PMPI_Alloc_mem at src/binding/c/c_binding.c:70199 #6 0x2c89ebd in dbm_mpi_alloc_mem at /opt/cp2k/src/dbm/dbm_mpi.c:483 #7 0x2c7f877 in actual_malloc at /opt/cp2k/src/dbm/dbm_mempool.c:43 #8 0x2c7f877 in internal_mempool_malloc at /opt/cp2k/src/dbm/dbm_mempool.c:155 #9 0x2c7f877 in dbm_mempool_host_malloc at /opt/cp2k/src/dbm/dbm_mempool.c:170 #10 0x2c7e2d6 in dbm_shard_allocate_promised_blocks at /opt/cp2k/src/dbm/dbm_shard.c:237 #11 0x2c8955e in dbm_reserve_blocks at /opt/cp2k/src/dbm/dbm_matrix.c:356 #12 0x2c7b819 in __dbm_api_MOD_dbm_reserve_blocks at /opt/cp2k/src/dbm/dbm_api.F:615 #13 0x2b844a9 in __dbt_tas_reshape_ops_MOD_dbt_tas_replicate._omp_fn.2 at /opt/cp2k/src/dbt/tas/dbt_tas_reshape_ops.F:469 #14 0x7cb535929d5d in ??? #15 0x7cb535794946 in ??? #16 0x7cb53581a873 in ??? #17 0xffffffffffffffff in ??? =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 155496 RUNNING AT affb2bb2c98b = EXIT CODE: 11 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Segmentation fault (signal 11) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw-cubic/G0W0_H2O_PBE_GAPW.inp.out x_to_yz 126 13.4 0.025 0.028 0.089 0.098 density_rs2pw 13 7.0 0.000 0.000 0.096 0.098 dbt_contract 61 11.0 0.001 0.001 0.090 0.090 dbt_tas_total 127 11.7 0.004 0.004 0.083 0.083 calc_screening_functions 1 6.0 0.029 0.029 0.082 0.082 xc_functional_eval 60 10.2 0.000 0.000 0.080 0.081 pbe_lda_eval 60 11.2 0.080 0.081 0.080 0.081 compute_mat_P_omega_contract 10 8.0 0.002 0.002 0.080 0.080 calc_pair_dist_radii 1 6.0 0.025 0.025 0.079 0.079 dbt_tas_multiply 67 12.2 0.000 0.000 0.077 0.077 get_minimax_grid 1 7.0 0.000 0.001 0.074 0.076 compute_QP_energies 1 7.0 0.000 0.000 0.070 0.070 compute_self_energy_cubic_gw 1 8.0 0.001 0.001 0.069 0.069 ps_wavelet_solve 13 8.8 0.052 0.053 0.064 0.064 prepare_gapw_den 13 7.8 0.000 0.000 0.060 0.062 sum_up_and_integrate 13 7.8 0.000 0.000 0.058 0.059 integrate_v_rspace 13 8.8 0.000 0.000 0.057 0.058 calculate_vxc_atom 13 7.8 0.008 0.012 0.058 0.058 pw_gather_p 127 11.7 0.049 0.057 0.049 0.057 mp_sum_d 614 2.9 0.042 0.057 0.042 0.057 potential_pw2rs 13 9.8 0.000 0.000 0.054 0.054 put_rho0_on_grid 13 8.8 0.004 0.004 0.048 0.050 create_qs_kind_set 1 2.0 0.000 0.000 0.043 0.043 read_qs_kind 2 3.0 0.021 0.021 0.043 0.043 pw_scatter_p 126 12.4 0.041 0.042 0.041 0.042 mp_sync 1193 10.6 0.027 0.041 0.027 0.041 contract_cubic_gw 20 9.0 0.000 0.000 0.040 0.040 dbt_copy 134 10.3 0.002 0.002 0.038 0.039 dbt_tas_dbm 67 14.2 0.000 0.000 0.038 0.038 dbm_multiply 67 16.2 0.034 0.035 0.034 0.035 gaVxcgb_GC 24 9.0 0.017 0.031 0.017 0.031 get_l_sq_wghts_cos_tf_t_to_w 1 8.0 0.027 0.027 0.027 0.027 parser_read_line 8109 4.0 0.001 0.002 0.025 0.025 qs_init_subsys 1 2.0 0.001 0.001 0.025 0.025 get_l_sq_wghts_cos_tf_w_to_t 1 8.0 0.025 0.025 0.025 0.025 parser_read_line_low 13 5.2 0.005 0.009 0.023 0.024 get_l_sq_wghts_sin_tf_t_to_w 1 8.0 0.022 0.023 0.022 0.023 qs_env_setup 1 3.0 0.000 0.000 0.021 0.022 qs_env_rebuild_pw_env 2 3.5 0.000 0.000 0.021 0.022 pw_env_rebuild 1 5.0 0.000 0.000 0.021 0.022 qs_scf_new_mos 12 5.0 0.000 0.000 0.022 0.022 transfer_rs2pw 66 8.3 0.000 0.000 0.022 0.022 broadcast_input_information 13 6.2 0.010 0.010 0.018 0.022 ------------------------------------------------------------------------------- The number of warnings for this run is : 12 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:23:11.427 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 155714 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-gw-cub ic cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7df748be5872 in ??? #1 0x7df748be4a05 in ??? #2 0x7df7487d0baf in ??? #3 0x7df748821884 in ??? #4 0x7df7487d0afd in ??? #5 0x7df7487b987e in ??? #6 0x7df7487b979a in ??? #7 0x7df7487c9186 in ??? #8 0x7df7617bbffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7df7615aeb25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7df7615aeb25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 155715 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw-cubic/G0W0_H2O_PBE0.inp.out build_2c_integrals 1 8.0 0.110 0.220 0.220 0.220 build_3c_integrals 1 6.0 0.107 0.210 0.212 0.213 xc_rho_set_and_dset_create 14 10.0 0.004 0.004 0.194 0.197 get_l_sq_wghts_cos_tf_t_to_w 1 8.0 0.193 0.193 0.193 0.193 get_l_sq_wghts_cos_tf_w_to_t 1 8.0 0.122 0.168 0.123 0.169 mp_alltoall_z22v 279 14.1 0.120 0.164 0.120 0.164 get_l_sq_wghts_sin_tf_t_to_w 1 8.0 0.097 0.153 0.097 0.153 xc_pw_divergence 14 10.0 0.000 0.000 0.150 0.153 compute_mat_P_omega_contract 26 8.0 0.004 0.005 0.146 0.149 dbt_contract 157 11.0 0.003 0.003 0.141 0.142 dbt_tas_total 281 11.4 0.006 0.006 0.127 0.127 qs_rho_update_rho_low 15 5.0 0.000 0.000 0.125 0.125 calculate_rho_elec 15 6.0 0.005 0.005 0.125 0.125 compute_self_energy_cubic_gw 1 8.0 0.001 0.001 0.123 0.124 dbt_tas_multiply 125 12.1 0.000 0.000 0.117 0.117 pw_poisson_rebuild 15 8.9 0.000 0.000 0.111 0.111 ps_wavelet_create 1 10.0 0.000 0.000 0.111 0.111 RS_z_slice_distribution 1 11.0 0.109 0.109 0.111 0.111 density_rs2pw 15 7.0 0.000 0.000 0.105 0.106 x_to_yz 146 13.4 0.028 0.034 0.090 0.105 yz_to_x 133 12.7 0.012 0.013 0.070 0.091 xc_functional_eval 14 11.0 0.000 0.000 0.076 0.078 pbe_lda_eval 14 12.0 0.076 0.078 0.076 0.078 ps_wavelet_solve 15 8.9 0.063 0.065 0.077 0.077 dbt_copy 326 10.3 0.004 0.005 0.070 0.076 sum_up_and_integrate 15 7.9 0.000 0.000 0.071 0.073 integrate_v_rspace 15 8.9 0.000 0.000 0.070 0.072 contract_cubic_gw 52 9.0 0.000 0.000 0.069 0.069 potential_pw2rs 15 9.9 0.000 0.000 0.062 0.063 powell_optimize 42024 11.0 0.059 0.059 0.059 0.059 pw_gather_p 133 11.7 0.049 0.058 0.049 0.058 calc_screening_functions 1 10.0 0.020 0.021 0.056 0.057 pw_scatter_p 146 12.4 0.049 0.049 0.049 0.049 compute_vec_Sigma_x_minus_vxc_ 1 4.0 0.000 0.000 0.049 0.049 dbt_tas_dbm 125 14.1 0.000 0.000 0.046 0.046 dbm_multiply 125 16.1 0.039 0.044 0.039 0.044 fit_and_continuation_2pole_fit 26964 8.0 0.039 0.040 0.039 0.040 calc_pair_dist_radii 1 10.0 0.013 0.013 0.036 0.036 create_qs_kind_set 1 2.0 0.000 0.000 0.035 0.036 read_qs_kind 2 3.0 0.017 0.017 0.035 0.036 compute_mat_P_omega_calc_M_occ 26 9.0 0.004 0.005 0.032 0.032 dbt_split_blocks_generic 320 10.7 0.005 0.006 0.031 0.031 qs_scf_new_mos 14 5.0 0.000 0.000 0.030 0.031 ------------------------------------------------------------------------------- The number of warnings for this run is : 16 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:23:15.558 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 155907 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-gw-cub ic cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7ab8bea32872 in ??? #1 0x7ab8bea31a05 in ??? #2 0x7ab8be61dbaf in ??? #3 0x7ab8be66e884 in ??? #4 0x7ab8be61dafd in ??? #5 0x7ab8be60687e in ??? #6 0x7ab8be60679a in ??? #7 0x7ab8be616186 in ??? #8 0x7ab8d7608ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7ab8d73fbb25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7ab8d73fbb25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 155908 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw-cubic/scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp.out 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 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7ed009b5a872 in ??? #1 0x7ed009b59a05 in ??? #2 0x7ed009745baf in ??? #3 0x7ed022730518 in MPID_Alloc_mem at src/mpid/ch4/src/ch4_init.c:988 #4 0x7ed022521559 in internal_Alloc_mem at src/binding/c/c_binding.c:70142 #5 0x7ed022521559 in PMPI_Alloc_mem at src/binding/c/c_binding.c:70199 #6 0x2c89ebd in dbm_mpi_alloc_mem at /opt/cp2k/src/dbm/dbm_mpi.c:483 #7 0x2c7f877 in actual_malloc at /opt/cp2k/src/dbm/dbm_mempool.c:43 #8 0x2c7f877 in internal_mempool_malloc at /opt/cp2k/src/dbm/dbm_mempool.c:155 #9 0x2c7f877 in dbm_mempool_host_malloc at /opt/cp2k/src/dbm/dbm_mempool.c:170 #10 0x2c7e2d6 in dbm_shard_allocate_promised_blocks at /opt/cp2k/src/dbm/dbm_shard.c:237 #11 0x2c8955e in dbm_reserve_blocks at /opt/cp2k/src/dbm/dbm_matrix.c:356 #12 0x2c7b819 in __dbm_api_MOD_dbm_reserve_blocks at /opt/cp2k/src/dbm/dbm_api.F:615 #13 0x2b59e32 in __dbt_tas_base_MOD_dbt_tas_reserve_blocks_index at /opt/cp2k/src/dbt/tas/dbt_tas_base.F:767 #14 0x2ab564a in __dbt_block_MOD_dbt_reserve_blocks_index at /opt/cp2k/src/dbt/dbt_block.F:255 #15 0xe6deed in __qs_tensors_MOD_alloc_block_3c._omp_fn.0 at /opt/cp2k/src/qs_tensors.F:886 #16 0x7ed009920265 in ??? #17 0xe9717c in alloc_block_3c at /opt/cp2k/src/qs_tensors.F:875 #18 0xea1245 in __qs_tensors_MOD_build_3c_integrals at /opt/cp2k/src/qs_tensors.F:2283 #19 0x2357e59 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /opt/cp2k/src/mp2_integrals.F:829 #20 0x161bb54 in __mp2_gpw_MOD_mp2_gpw_main at /opt/cp2k/src/mp2_gpw.F:428 #21 0xd19b3e in __mp2_MOD_mp2_main at /opt/cp2k/src/mp2.F:711 #22 0xba2a18 in qs_energies_mp2 at /opt/cp2k/src/qs_energy.F:201 #23 0xba2a18 in __qs_energy_MOD_qs_energies at /opt/cp2k/src/qs_energy.F:136 #24 0x1181a42 in __force_env_methods_MOD_force_env_calc_energy_force at /opt/cp2k/src/force_env_methods.F:260 #25 0x6a30a6 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:325 #26 0x6a5e91 in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:928 #27 0x697394 in cp2k at /opt/cp2k/src/start/cp2k.F:379 #28 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 156649 RUNNING AT affb2bb2c98b = EXIT CODE: 11 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Segmentation fault (signal 11) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw-cubic/scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp.out mp_alltoall_z22v 279 14.1 0.138 0.212 0.138 0.212 xc_rho_set_and_dset_create 14 10.0 0.004 0.005 0.199 0.200 xc_pw_divergence 14 10.0 0.000 0.000 0.158 0.159 dbt_total 421 9.2 0.001 0.001 0.150 0.150 compute_QP_energies 1 7.0 0.000 0.000 0.131 0.131 compute_self_energy_cubic_gw 4 8.0 0.002 0.002 0.130 0.130 qs_rho_update_rho_low 15 5.0 0.000 0.000 0.130 0.130 calculate_rho_elec 15 6.0 0.005 0.005 0.130 0.130 x_to_yz 146 13.4 0.028 0.040 0.099 0.127 density_rs2pw 15 7.0 0.000 0.000 0.108 0.112 yz_to_x 133 12.7 0.012 0.014 0.079 0.111 pw_poisson_rebuild 15 8.9 0.000 0.000 0.109 0.109 ps_wavelet_create 1 10.0 0.000 0.000 0.109 0.109 RS_z_slice_distribution 1 11.0 0.107 0.107 0.109 0.109 dbt_contract 78 11.0 0.002 0.002 0.094 0.094 mp2_main_alloc_hfx 1 4.0 0.080 0.094 0.080 0.094 dbt_tas_total 181 12.1 0.005 0.005 0.084 0.084 dbt_tas_multiply 104 12.7 0.000 0.000 0.081 0.081 xc_functional_eval 14 11.0 0.000 0.000 0.077 0.078 pbe_lda_eval 14 12.0 0.077 0.078 0.077 0.078 sum_up_and_integrate 15 7.9 0.000 0.000 0.078 0.078 integrate_v_rspace 15 8.9 0.000 0.000 0.076 0.077 ps_wavelet_solve 15 8.9 0.059 0.063 0.074 0.074 potential_pw2rs 15 9.9 0.000 0.001 0.069 0.069 pw_gather_p 133 11.7 0.050 0.069 0.050 0.069 contract_cubic_gw 41 9.0 0.000 0.000 0.067 0.067 powell_optimize 42024 11.0 0.058 0.060 0.058 0.060 calc_screening_functions 1 10.0 0.021 0.021 0.056 0.056 compute_mat_P_omega 1 7.0 0.001 0.002 0.053 0.054 dbt_copy 156 10.3 0.003 0.003 0.049 0.050 pw_scatter_p 146 12.4 0.048 0.049 0.048 0.049 calc_pair_dist_radii 1 10.0 0.016 0.020 0.039 0.044 compute_mat_P_omega_contract 5 8.0 0.001 0.001 0.040 0.040 compute_vec_Sigma_x_minus_vxc_ 1 4.0 0.000 0.000 0.040 0.040 mp_sync 1584 11.1 0.027 0.036 0.027 0.036 create_qs_kind_set 1 2.0 0.000 0.000 0.032 0.032 read_qs_kind 2 3.0 0.015 0.016 0.032 0.032 qs_scf_new_mos 14 5.0 0.000 0.000 0.029 0.030 mp_sum_i 106 15.5 0.015 0.029 0.015 0.029 restraint_control 1 2.0 0.000 0.000 0.014 0.029 fft_wrap_pw1pw2_20 30 10.4 0.001 0.001 0.019 0.027 mp_sum_d 569 3.1 0.014 0.026 0.014 0.026 dbt_tas_dbm 104 14.7 0.000 0.000 0.023 0.023 ------------------------------------------------------------------------------- The number of warnings for this run is : 16 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:23:30.215 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 156947 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-gw-cub ic cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x789eadab7872 in ??? #1 0x789eadab6a05 in ??? #2 0x789ead6a2baf in ??? #3 0x789ead6f3884 in ??? #4 0x789ead6a2afd in ??? #5 0x789ead68b87e in ??? #6 0x789ead68b79a in ??? #7 0x789ead69b186 in ??? #8 0x789ec668dffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x789ec6480b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x789ec6480b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 156948 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw-cubic/G0W0_OH_PBE.inp.out get_2c_integrals 1 6.0 0.000 0.000 0.236 0.236 RI_2c_integral_mat 1 7.0 0.000 0.000 0.233 0.233 build_2c_integrals 1 8.0 0.117 0.232 0.232 0.232 density_rs2pw 30 7.0 0.001 0.001 0.222 0.228 build_3c_integrals 1 6.0 0.105 0.208 0.209 0.210 sum_up_and_integrate 15 7.9 0.000 0.000 0.148 0.149 integrate_v_rspace 30 8.9 0.001 0.001 0.146 0.146 get_l_sq_wghts_cos_tf_t_to_w 1 8.0 0.096 0.146 0.096 0.146 contract_cubic_gw 104 9.0 0.000 0.000 0.140 0.140 get_l_sq_wghts_cos_tf_w_to_t 1 8.0 0.088 0.137 0.089 0.138 potential_pw2rs 30 9.9 0.001 0.001 0.135 0.137 get_l_sq_wghts_sin_tf_t_to_w 1 8.0 0.087 0.134 0.087 0.134 pw_gather_p 250 11.7 0.090 0.129 0.090 0.129 dbt_copy 640 10.2 0.008 0.008 0.122 0.123 pw_poisson_rebuild 15 8.9 0.000 0.000 0.113 0.113 ps_wavelet_create 1 10.0 0.000 0.000 0.113 0.113 RS_z_slice_distribution 1 11.0 0.110 0.111 0.113 0.113 xc_functional_eval 14 11.0 0.000 0.000 0.101 0.103 pbe_lsd_eval 14 12.0 0.101 0.103 0.101 0.103 compute_mat_P_omega_calc_P_t 52 9.0 0.000 0.000 0.090 0.090 pw_scatter_p 262 12.6 0.082 0.084 0.082 0.084 ps_wavelet_solve 15 8.9 0.059 0.061 0.075 0.075 reshape_mm_small 378 14.8 0.023 0.023 0.068 0.069 fit_and_continuation_2pole_fit 46683 8.0 0.066 0.069 0.066 0.069 dbt_tas_estimate_result_nze 104 14.0 0.005 0.005 0.069 0.069 dbt_tas_dbm 378 14.8 0.000 0.000 0.064 0.064 fft_wrap_pw1pw2_20 60 10.4 0.001 0.001 0.043 0.062 dbt_split_blocks_generic 638 10.7 0.010 0.010 0.058 0.059 powell_optimize 42024 7.0 0.057 0.057 0.057 0.057 dbm_multiply 378 16.8 0.053 0.057 0.053 0.057 calc_screening_functions 1 6.0 0.020 0.021 0.055 0.056 dbt_distribution_new_expert 1750 11.5 0.010 0.010 0.052 0.053 qs_scf_new_mos 14 5.0 0.000 0.000 0.050 0.050 dbt_tas_replicate 378 14.8 0.022 0.024 0.049 0.049 compute_mat_P_omega_calc_M_occ 52 9.0 0.006 0.007 0.048 0.048 dbt_tas_mm_1N 284 16.1 0.000 0.000 0.043 0.045 mp_sum_d 650 3.6 0.022 0.043 0.022 0.043 compute_mat_P_omega_Fourier_tr 52 9.0 0.001 0.001 0.040 0.043 rpa_num_int_RPA_matrix_operati 26 7.0 0.000 0.000 0.040 0.040 dbt_tas_distribution_new 2506 13.5 0.022 0.022 0.039 0.040 dbt_reshape 478 11.1 0.019 0.020 0.037 0.038 dbcsr_multiply_generic 85 8.5 0.002 0.002 0.037 0.038 contract_P_omega_with_mat_L 52 8.0 0.000 0.000 0.037 0.037 ------------------------------------------------------------------------------- The number of warnings for this run is : 18 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:23:46.537 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 158321 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-gw-cub ic cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7ded3fe49872 in ??? #1 0x7ded3fe48a05 in ??? #2 0x7ded3fa34baf in ??? #3 0x7ded3fa85884 in ??? #4 0x7ded3fa34afd in ??? #5 0x7ded3fa1d87e in ??? #6 0x7ded3fa1d79a in ??? #7 0x7ded3fa2d186 in ??? #8 0x7ded58a1fffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7ded58812b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7ded58812b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 158321 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw-cubic/G0W0_OH_PBE_ADMM.inp.out Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 321 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 28916 HFX_MEM_INFO| Number of sph. ERI's calculated: 5712 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 5712 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: 1.39 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]: 594 RI_INFO| RI metric: TRUNCATED COULOMB RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 69 GENERAL_INFO| Number of basis functions: 18 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 14 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7e178a18e872 in ??? #1 0x7e178a18da05 in ??? #2 0x7e1789d79baf in ??? #3 0x7e17a2d64518 in MPID_Alloc_mem at src/mpid/ch4/src/ch4_init.c:988 #4 0x7e17a2b55559 in internal_Alloc_mem at src/binding/c/c_binding.c:70142 #5 0x7e17a2b55559 in PMPI_Alloc_mem at src/binding/c/c_binding.c:70199 #6 0x2c89ebd in dbm_mpi_alloc_mem at /opt/cp2k/src/dbm/dbm_mpi.c:483 #7 0x2c7f877 in actual_malloc at /opt/cp2k/src/dbm/dbm_mempool.c:43 #8 0x2c7f877 in internal_mempool_malloc at /opt/cp2k/src/dbm/dbm_mempool.c:155 #9 0x2c7f877 in dbm_mempool_host_malloc at /opt/cp2k/src/dbm/dbm_mempool.c:170 #10 0x2c7e2d6 in dbm_shard_allocate_promised_blocks at /opt/cp2k/src/dbm/dbm_shard.c:237 #11 0x2c8955e in dbm_reserve_blocks at /opt/cp2k/src/dbm/dbm_matrix.c:356 #12 0x2c7b819 in __dbm_api_MOD_dbm_reserve_blocks at /opt/cp2k/src/dbm/dbm_api.F:615 #13 0x2b59e32 in __dbt_tas_base_MOD_dbt_tas_reserve_blocks_index at /opt/cp2k/src/dbt/tas/dbt_tas_base.F:767 #14 0x2ab564a in __dbt_block_MOD_dbt_reserve_blocks_index at /opt/cp2k/src/dbt/dbt_block.F:255 #15 0xe6deed in __qs_tensors_MOD_alloc_block_3c._omp_fn.0 at /opt/cp2k/src/qs_tensors.F:886 #16 0x7e1789f54265 in ??? #17 0xe9717c in alloc_block_3c at /opt/cp2k/src/qs_tensors.F:875 #18 0xea1245 in __qs_tensors_MOD_build_3c_integrals at /opt/cp2k/src/qs_tensors.F:2283 #19 0x2357e59 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /opt/cp2k/src/mp2_integrals.F:829 #20 0x161ee53 in __mp2_gpw_MOD_mp2_gpw_main at /opt/cp2k/src/mp2_gpw.F:408 #21 0xd19b3e in __mp2_MOD_mp2_main at /opt/cp2k/src/mp2.F:711 #22 0xba2a18 in qs_energies_mp2 at /opt/cp2k/src/qs_energy.F:201 #23 0xba2a18 in __qs_energy_MOD_qs_energies at /opt/cp2k/src/qs_energy.F:136 #24 0x1181a42 in __force_env_methods_MOD_force_env_calc_energy_force at /opt/cp2k/src/force_env_methods.F:260 #25 0x6a30a6 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:325 #26 0x6a5e91 in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:928 #27 0x697394 in cp2k at /opt/cp2k/src/start/cp2k.F:379 #28 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 159041 RUNNING AT affb2bb2c98b = EXIT CODE: 11 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Segmentation fault (signal 11) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-kp-hfx-ri-admm-2/hBN_gpw_pbe0.inp.out build_2c_derivatives 4 13.0 0.106 0.208 0.218 0.219 dbt_split_blocks_generic 1848 14.9 0.042 0.044 0.217 0.218 build_2c_integrals 4 16.0 0.103 0.206 0.209 0.209 hfx_ri_update_ks_kp_3c 32 12.5 0.037 0.039 0.188 0.204 xc_pw_divergence 8 12.5 0.000 0.000 0.191 0.192 mp_sync 9516 14.5 0.113 0.170 0.113 0.170 get_subgroup_3c_derivs 2 11.0 0.011 0.011 0.161 0.161 calculate_rho_elec 8 10.8 0.004 0.004 0.152 0.152 dbt_tas_estimate_result_nze 241 16.1 0.019 0.020 0.140 0.147 dbt_distribution_new_expert 4299 16.1 0.024 0.024 0.144 0.146 precalc_derivatives_cpy 4 12.0 0.001 0.001 0.132 0.140 dbm_reserve_blocks 7368 18.8 0.127 0.134 0.127 0.134 dbt_reshape 1132 15.2 0.068 0.070 0.132 0.134 dbt_tas_reserve_blocks_index 6764 17.9 0.008 0.008 0.122 0.129 density_rs2pw 8 11.8 0.000 0.000 0.125 0.126 reshape_mm_small 604 17.4 0.036 0.038 0.107 0.114 get_subgroup_3c_tensors 4 12.5 0.000 0.000 0.108 0.108 dbt_tas_copy 1723 15.4 0.050 0.053 0.101 0.105 create_qs_kind_set 1 2.0 0.000 0.000 0.104 0.104 read_qs_kind 2 3.0 0.041 0.041 0.104 0.104 get_ext_2c_int 147 12.6 0.014 0.017 0.090 0.094 sum_up_and_integrate 4 10.5 0.000 0.000 0.093 0.094 dbt_tas_mm_3N 96 18.3 0.000 0.000 0.087 0.090 xc_functional_eval 8 13.5 0.000 0.000 0.089 0.090 pbe_lda_eval 8 14.5 0.089 0.090 0.089 0.090 integrate_v_rspace 8 11.5 0.000 0.000 0.088 0.089 admm_mo_calc_rho_aux_kp 4 10.5 0.000 0.000 0.087 0.088 contract_pmat_3c 6 12.0 0.011 0.011 0.087 0.087 dbt_create_new 2149 15.6 0.014 0.014 0.087 0.087 dbt_tas_distribution_new 5885 17.5 0.066 0.066 0.082 0.083 mp_alltoall_z22v 134 17.5 0.076 0.078 0.076 0.078 qs_rho_update_rho_low 4 9.0 0.000 0.000 0.078 0.078 dbt_tas_reshape 798 18.1 0.005 0.006 0.072 0.076 potential_pw2rs 8 12.5 0.000 0.000 0.073 0.074 mp_cart_create 7646 18.5 0.066 0.068 0.072 0.074 get_subgroup_3c_tensors_apc 4 13.5 0.008 0.008 0.073 0.073 dbt_tas_replicate 604 17.4 0.039 0.041 0.067 0.071 x_to_yz 68 16.6 0.032 0.032 0.068 0.069 pw_gather_p 66 15.4 0.068 0.069 0.068 0.069 build_3c_derivatives 4 12.0 0.023 0.026 0.061 0.069 hfx_ri_update_forces_kp_2c_1 30 11.0 0.000 0.000 0.063 0.069 dbt_tas_mm_1N 288 18.4 0.000 0.000 0.065 0.068 dbt_reserve_blocks_index 3761 16.6 0.005 0.005 0.063 0.067 ------------------------------------------------------------------------------- The number of warnings for this run is : 3 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:24:19.680 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 161434 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-kp-hfx -ri-admm-2 cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7de027719872 in ??? #1 0x7de027718a05 in ??? #2 0x7de027304baf in ??? #3 0x7de027355884 in ??? #4 0x7de027304afd in ??? #5 0x7de0272ed87e in ??? #6 0x7de0272ed79a in ??? #7 0x7de0272fd186 in ??? #8 0x7de0402efffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7de0400e2b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7de0400e2b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 161434 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-kp-hfx-ri-admm-2/LiH_gpw_none.inp.out dbcsr_finalize 34220 12.9 0.041 0.043 0.128 0.131 reshape_mm_compatible 1671 17.2 0.022 0.024 0.116 0.128 dbt_tas_mm_2 155 18.4 0.000 0.000 0.110 0.123 dbt_destroy 20381 13.9 0.096 0.098 0.111 0.114 ------------------------------------------------------------------------------- The number of warnings for this run is : 3 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:24:32.260 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 162221 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-kp-hfx -ri-admm-2 cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: corrupted size vs. prev_size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7894cb559872 in ??? #1 0x7894cb558a05 in ??? #2 0x7894cb144baf in ??? #3 0x7894cb195884 in ??? #4 0x7894cb144afd in ??? #5 0x7894cb12d87e in ??? #6 0x7894cb12e60e in ??? #7 0x7894cb19f7b4 in ??? #8 0x7894cb1a01a5 in ??? #9 0x7894cb1a0332 in ??? #10 0x7894cb1a19af in ??? #11 0x7894cb1a420d in ??? #12 0x7894e414cbf8 in MPIDIG_mpi_free_mem at src/mpid/ch4/src/mpidig_init.c:224 #13 0x7894e412fe44 in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1032 #0 0x7f295d362872 in ??? #1 0x7f295d361a05 in ??? #2 0x7f295cf4dbaf in ??? #3 0x7f295cf9e884 in ??? #4 0x7f295cf4dafd in ??? #5 0x7f295cf3687e in ??? #6 0x7f295cf3679a in ??? #7 0x7f295cf46186 in ??? #8 0x7f2975f38ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #14 0x7894e3f22b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #15 0x7894e3f22b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #16 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #17 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #18 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #19 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #20 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #21 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #22 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 #9 0x7f2975d2bb25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7f2975d2bb25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 162222 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-kp-hfx-ri-admm-2/hBN_gapw_lsd_stress.inp.out calculate_rho_elec 8 7.8 0.004 0.004 0.146 0.146 xc_pw_divergence 8 9.5 0.000 0.000 0.142 0.144 dbt_reserve_blocks_index 2369 13.5 0.004 0.005 0.115 0.135 dbt_reserve_blocks_index_array 2038 12.8 0.002 0.002 0.112 0.132 dbt_tas_mm_1N 184 15.4 0.000 0.000 0.108 0.126 build_3c_derivatives 1 9.0 0.041 0.048 0.111 0.126 precalc_derivatives_cpy 1 9.0 0.000 0.000 0.101 0.116 dbt_split_copyback 606 11.8 0.074 0.085 0.101 0.115 density_rs2pw 8 8.8 0.000 0.000 0.099 0.106 dbt_distribution_new_expert 2749 13.1 0.015 0.016 0.098 0.102 ------------------------------------------------------------------------------- The number of warnings for this run is : 3 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:24:38.410 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 162661 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-kp-hfx -ri-admm-2 cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x798b33606872 in ??? #1 0x798b33605a05 in ??? #2 0x798b331f1baf in ??? #3 0x798b33242884 in ??? #4 0x798b331f1afd in ??? #5 0x798b331da87e in ??? #6 0x798b331da79a in ??? #7 0x798b331ea186 in ??? #8 0x798b4c1dcffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #0 0x78b36fd59872 in ??? #1 0x78b36fd58a05 in ??? #2 0x78b36f944baf in ??? #3 0x78b36f995884 in ??? #4 0x78b36f944afd in ??? #5 0x78b36f92d87e in ??? #6 0x78b36f92d79a in ??? #7 0x78b36f93d186 in ??? #8 0x78b38892fffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x798b4bfcfb25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x798b4bfcfb25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 #9 0x78b388722b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x78b388722b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 162661 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-kp-hfx-ri-admm-2/diamond_admmp.inp.out calculate_rho_elec 8 10.8 0.002 0.002 0.090 0.090 dbt_tas_mm_2 152 18.7 0.000 0.000 0.088 0.090 dbt_pgrid_create_expert 6653 17.1 0.007 0.007 0.084 0.088 reshape_mm_compatible 1060 17.4 0.012 0.013 0.086 0.087 build_3c_derivatives 4 12.0 0.030 0.030 0.085 0.085 xc_pw_divergence 8 12.5 0.000 0.000 0.080 0.080 dbt_tas_reserve_blocks_templat 3906 16.5 0.012 0.012 0.078 0.079 dbt_tas_replicate 1026 17.4 0.040 0.040 0.075 0.077 dbcsr_complete_redistribute 948 12.9 0.017 0.017 0.075 0.077 copy_dbcsr_to_fm 482 11.8 0.003 0.003 0.075 0.075 ------------------------------------------------------------------------------- The number of warnings for this run is : 3 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:24:43.302 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 162958 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-kp-hfx -ri-admm-2 cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7e64bf3bf872 in ??? #1 0x7e64bf3bea05 in ??? #2 0x7e64befaabaf in ??? #3 0x7e64beffb884 in ??? #4 0x7e64befaaafd in ??? #5 0x7e64bef9387e in ??? #6 0x7e64bef9379a in ??? #7 0x7e64befa3186 in ??? #8 0x7e64d7f95ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #0 0x7cf1c0aae872 in ??? #1 0x7cf1c0aada05 in ??? #2 0x7cf1c0699baf in ??? #3 0x7cf1c06ea884 in ??? #4 0x7cf1c0699afd in ??? #5 0x7cf1c068287e in ??? #6 0x7cf1c068279a in ??? #7 0x7cf1c0692186 in ??? #8 0x7cf1d9684ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7e64d7d88b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7e64d7d88b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 #9 0x7cf1d9477b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7cf1d9477b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 162958 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-kp-hfx-ri-admm-2/diamond_admms.inp.out mp_cart_create 8317 18.0 0.077 0.085 0.083 0.091 yz_to_x 196 17.1 0.013 0.014 0.068 0.091 dbcsr_finalize 8199 13.3 0.022 0.023 0.083 0.089 dbt_split_copyback 1019 14.8 0.058 0.063 0.079 0.086 qs_scf_new_mos_kp 2 9.0 0.000 0.000 0.086 0.086 do_general_diag_kp 2 10.0 0.001 0.001 0.086 0.086 mp_sum_l 4429 15.0 0.056 0.084 0.056 0.084 calculate_vxc_atom 16 12.0 0.026 0.027 0.083 0.084 dbt_create_new 2318 15.6 0.014 0.015 0.082 0.083 dbt_tas_mm_2 78 18.2 0.000 0.000 0.079 0.080 ------------------------------------------------------------------------------- The number of warnings for this run is : 5 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:24:48.416 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 163189 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-kp-hfx -ri-admm-2 cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7dcbc32c0872 in ??? #1 0x7dcbc32bfa05 in ??? #2 0x7dcbc2eabbaf in ??? #3 0x7dcbc2efc884 in ??? #4 0x7dcbc2eabafd in ??? #5 0x7dcbc2e9487e in ??? #6 0x7dcbc2e9479a in ??? #7 0x7dcbc2ea4186 in ??? #8 0x7dcbdbe96ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #0 0x7c3d764bd872 in ??? #1 0x7c3d764bca05 in ??? #2 0x7c3d760a8baf in ??? #3 0x7c3d760f9884 in ??? #4 0x7c3d760a8afd in ??? #5 0x7c3d7609187e in ??? #6 0x7c3d7609179a in ??? #7 0x7c3d760a1186 in ??? #8 0x7c3d8f093ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7dcbdbc89b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7dcbdbc89b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 #9 0x7c3d8ee86b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7c3d8ee86b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 163190 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-kp-hfx-ri-admm-2/diamond_admmq.inp.out hfx_ri_update_forces_kp_2c_2 20 8.0 0.002 0.003 0.499 0.526 precalc_derivatives 1 8.0 0.001 0.001 0.479 0.479 hfx_ri_update_ks_kp_3c 40 9.5 0.090 0.093 0.435 0.451 mp_bcast_dm 3 11.0 0.205 0.410 0.205 0.410 hfx_ri_pre_scf_kp 1 11.0 0.000 0.001 0.299 0.299 dbt_tas_mm_3N 125 14.8 0.000 0.000 0.260 0.271 hfx_ri_pre_scf_calc_tensors 1 12.0 0.001 0.001 0.256 0.256 dbt_split_blocks_generic 2262 11.9 0.054 0.057 0.249 0.253 dbm_reserve_blocks 9256 15.8 0.224 0.238 0.224 0.238 dbt_reshape 1341 12.1 0.129 0.138 0.227 0.233 precalc_derivatives_2c 1 9.0 0.000 0.000 0.227 0.227 dbt_tas_reserve_blocks_index 8492 14.9 0.011 0.012 0.214 0.225 build_2c_derivatives 2 10.0 0.106 0.208 0.219 0.221 build_2c_integrals 2 13.0 0.103 0.205 0.209 0.209 dbt_tas_copy 2283 12.4 0.099 0.101 0.204 0.205 dbt_tas_estimate_result_nze 298 13.0 0.034 0.035 0.187 0.189 get_subgroup_3c_derivs 1 8.0 0.015 0.018 0.185 0.185 reshape_mm_small 764 14.3 0.047 0.048 0.159 0.163 precalc_derivatives_cpy 2 9.0 0.001 0.001 0.154 0.155 dbt_distribution_new_expert 5027 13.2 0.027 0.027 0.149 0.154 dbt_tas_mm_2 62 15.1 0.000 0.000 0.136 0.144 get_subgroup_3c_tensors 2 9.5 0.000 0.000 0.140 0.141 contract_pmat_3c 3 9.0 0.017 0.018 0.127 0.127 dbt_tas_reshape 1014 15.0 0.006 0.006 0.117 0.126 dbt_tas_replicate 764 14.3 0.071 0.076 0.116 0.124 dbt_tas_mm_1N 346 15.5 0.000 0.000 0.111 0.120 dbt_tas_reserve_blocks_templat 2879 13.6 0.009 0.009 0.113 0.116 get_ext_2c_int 170 9.5 0.028 0.030 0.114 0.114 convert_to_new_pgrid 2334 14.4 0.007 0.008 0.105 0.109 hfx_ri_update_forces_kp_2c_1 38 8.0 0.000 0.000 0.105 0.109 dbm_copy 1556 15.4 0.098 0.102 0.098 0.102 get_subgroup_3c_tensors_apc 2 10.5 0.013 0.013 0.101 0.101 dbt_reserve_blocks_index 4599 13.6 0.007 0.007 0.094 0.100 dbt_reserve_blocks_index_array 3914 12.9 0.004 0.004 0.088 0.095 dbt_create_new 2513 12.7 0.016 0.016 0.092 0.093 fft_wrap_pw1pw2 67 10.5 0.000 0.000 0.089 0.090 dbt_tas_distribution_new 7050 14.6 0.071 0.072 0.087 0.087 fft_wrap_pw1pw2_80 43 11.7 0.005 0.005 0.084 0.086 build_3c_derivatives 2 9.0 0.029 0.030 0.083 0.084 mp_cart_create 9062 15.5 0.070 0.077 0.076 0.083 get_force_from_3c_trace 38 9.0 0.078 0.080 0.078 0.080 qs_vxc_create 4 7.5 0.000 0.000 0.079 0.079 xc_vxc_pw_create 4 8.5 0.004 0.004 0.078 0.078 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:24:53.307 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 163574 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-kp-hfx -ri-admm-2 cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7ee8918c1872 in ??? #1 0x7ee8918c0a05 in ??? #2 0x7ee8914acbaf in ??? #3 0x7ee8914fd884 in ??? #4 0x7ee8914acafd in ??? #5 0x7ee89149587e in ??? #6 0x7ee89149579a in ??? #7 0x7ee8914a5186 in ??? #8 0x7ee8aa497ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7ee8aa28ab25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7ee8aa28ab25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 163575 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-rpa-cubic-scaling-2/H2O_md.inp.out powell_optimize 43201 14.0 0.058 0.058 0.058 0.058 calc_screening_functions 1 13.0 0.021 0.021 0.057 0.057 dbt_tas_replicate 284 16.7 0.027 0.027 0.054 0.056 ks_ref_potential 4 11.5 0.000 0.000 0.056 0.056 prepare_for_response 2 10.5 0.000 0.000 0.055 0.055 perform_3c_ops_3c_KBK 48 11.5 0.000 0.000 0.055 0.055 dbt_tas_estimate_result_nze 58 15.5 0.003 0.003 0.055 0.055 dbt_reshape 376 13.7 0.027 0.028 0.052 0.053 xc_calc_2nd_deriv_analytical 10 14.7 0.004 0.004 0.052 0.052 pw_scatter_p 372 16.1 0.051 0.052 0.051 0.052 dbcsr_finalize 2290 14.0 0.012 0.012 0.049 0.049 qs_scf_new_mos 20 7.4 0.000 0.000 0.045 0.046 create_qs_kind_set 1 2.0 0.000 0.000 0.045 0.045 read_qs_kind 2 3.0 0.022 0.022 0.045 0.045 dbm_reserve_blocks 2274 17.5 0.043 0.045 0.043 0.045 dbt_tas_mm_1N 210 17.7 0.000 0.000 0.044 0.045 build_3c_derivatives 4 10.5 0.011 0.016 0.043 0.043 multiply_cannon_loop 1007 14.9 0.009 0.009 0.043 0.043 dbcsr_complete_redistribute 255 13.1 0.007 0.007 0.034 0.042 cp_dbcsr_sm_fm_multiply 36 13.4 0.000 0.000 0.034 0.041 p_env_psi0_changed 2 10.5 0.000 0.000 0.040 0.040 calc_pair_dist_radii 1 13.0 0.017 0.017 0.040 0.040 dbt_split_blocks_generic 272 12.6 0.008 0.008 0.038 0.038 dbt_tas_create_split 1216 17.6 0.001 0.001 0.036 0.036 dbt_tas_create_split_rows_or_c 1216 18.6 0.003 0.003 0.035 0.036 pw_poisson_solve 40 11.0 0.000 0.000 0.035 0.035 perform_3c_ops_3c_dm 48 11.5 0.000 0.000 0.035 0.035 perform_3c_ops_3c_M 12 11.5 0.000 0.000 0.033 0.033 mp_cart_create 2800 17.5 0.028 0.031 0.030 0.033 dbt_tas_reserve_blocks_index 1990 16.5 0.003 0.003 0.033 0.033 perform_3c_ops_3c_R 12 11.5 0.003 0.004 0.032 0.032 copy_fm_to_dbcsr 141 12.7 0.001 0.001 0.025 0.032 dbt_distribution_new_expert 736 13.7 0.005 0.005 0.029 0.031 dbcsr_merge_all 1956 15.3 0.023 0.023 0.031 0.031 compute_mat_P_omega_calc_M_occ 24 11.5 0.003 0.003 0.031 0.031 dbt_tas_distribution_new 1328 16.0 0.017 0.017 0.030 0.030 dbt_tas_reshape 296 17.3 0.002 0.002 0.030 0.030 fft_wrap_pw1pw2_20 78 14.0 0.001 0.001 0.028 0.030 mp2_ri_gpw_compute_in 2 7.5 0.002 0.002 0.029 0.029 make_images_data 2014 15.9 0.011 0.011 0.028 0.028 reshape_mm_compatible 372 16.6 0.004 0.004 0.028 0.028 dbcsr_special_finalize 3021 15.9 0.006 0.006 0.027 0.028 cp_dbcsr_plus_fm_fm_t 33 10.7 0.000 0.000 0.027 0.027 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:25:14.630 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 165185 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-rpa-cu bic-scaling-2 cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7d84c92ad872 in ??? #1 0x7d84c92aca05 in ??? #2 0x7d84c8e98baf in ??? #3 0x7d84c8ee9884 in ??? #4 0x7d84c8e98afd in ??? #5 0x7d84c8e8187e in ??? #6 0x7d84c8e8179a in ??? #7 0x7d84c8e91186 in ??? #8 0x7d84e1e83ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7d84e1c76b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7d84e1c76b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 165185 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-rpa-cubic-scaling-2/H2O_md_periodic.inp.out p_env_psi0_changed 2 10.5 0.000 0.000 0.072 0.072 grid_integrate_task_list 39 13.0 0.055 0.071 0.055 0.071 dbt_tas_replicate 464 15.3 0.031 0.033 0.065 0.065 hfx_ri_pre_scf_Pmat_int 2 15.5 0.000 0.000 0.062 0.062 perform_3c_ops_pre_3c 6 11.5 0.017 0.018 0.062 0.062 hfx_ri_pre_scf_calc_tensors 2 16.5 0.001 0.001 0.061 0.062 transfer_rs2pw 170 11.9 0.001 0.001 0.045 0.061 dbt_tas_estimate_result_nze 67 15.3 0.003 0.004 0.059 0.059 qs_scf_new_mos 21 7.4 0.000 0.000 0.050 0.059 dbt_split_blocks_generic 404 12.3 0.010 0.010 0.058 0.058 ------------------------------------------------------------------------------- The number of warnings for this run is : 3 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:25:21.644 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 165433 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-rpa-cu bic-scaling-2 cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x79bd7d095872 in ??? #1 0x79bd7d094a05 in ??? #2 0x79bd7cc80baf in ??? #3 0x79bd7ccd1884 in ??? #4 0x79bd7cc80afd in ??? #5 0x79bd7cc6987e in ??? #6 0x79bd7cc6979a in ??? #7 0x79bd7cc79186 in ??? #8 0x79bd95c6bffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #0 0x790cb9ad1872 in ??? #1 0x790cb9ad0a05 in ??? #2 0x790cb96bcbaf in ??? #3 0x790cb970d884 in ??? #4 0x790cb96bcafd in ??? #5 0x790cb96a587e in ??? #6 0x790cb96a579a in ??? #7 0x790cb96b5186 in ??? #8 0x790cd26a7ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x79bd95a5eb25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x79bd95a5eb25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 #9 0x790cd249ab25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x790cd249ab25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 165434 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-rpa-cubic-scaling-2/H2O_dh_admm.inp.out qs_fxc_analytic 6 14.5 0.000 0.000 0.111 0.111 ot_mini 17 10.5 0.000 0.000 0.111 0.111 dbt_copy 660 12.7 0.005 0.006 0.105 0.108 sum_up_and_integrate 19 10.9 0.000 0.000 0.094 0.106 tddft_hfx_matrix 8 11.5 0.000 0.000 0.101 0.102 compute_mat_P_omega 2 9.5 0.001 0.001 0.099 0.099 pw_gather_p 589 16.4 0.089 0.099 0.089 0.099 apply_xc_admm 6 13.5 0.001 0.001 0.094 0.095 qs_ot_get_derivative 17 11.5 0.000 0.000 0.091 0.091 pw_scatter_p 661 16.6 0.088 0.089 0.088 0.089 apply_hfx 6 13.5 0.000 0.000 0.086 0.086 hfx_matrix 6 14.5 0.000 0.000 0.085 0.086 compute_mat_P_omega_contract 6 10.5 0.003 0.003 0.084 0.084 dbt_tas_dbm 372 16.6 0.000 0.000 0.083 0.083 dbm_multiply 372 18.6 0.075 0.077 0.075 0.077 dbcsr_finalize 3518 14.1 0.016 0.018 0.062 0.070 perform_2c_ops 6 10.5 0.000 0.000 0.069 0.069 qs_ot_get_derivative_taylor 17 12.5 0.000 0.000 0.067 0.067 create_qs_kind_set 1 2.0 0.000 0.000 0.061 0.062 read_qs_kind 2 3.0 0.028 0.029 0.061 0.062 perform_3c_ops_pre_3c 6 11.5 0.017 0.018 0.060 0.061 reshape_mm_small 284 16.7 0.018 0.018 0.057 0.058 fft_wrap_pw1pw2_20 140 14.8 0.002 0.002 0.049 0.054 perform_3c_ops_3c_KBK 48 11.5 0.000 0.000 0.053 0.053 ks_ref_potential 2 11.5 0.000 0.000 0.053 0.053 dbt_tas_estimate_result_nze 58 15.5 0.003 0.003 0.051 0.051 transfer_rs2pw 302 13.2 0.001 0.001 0.048 0.050 copy_dbcsr_to_fm 209 12.3 0.002 0.002 0.048 0.050 dbt_tas_replicate 284 16.7 0.025 0.025 0.049 0.050 multiply_cannon_loop 1355 14.8 0.011 0.012 0.046 0.049 powell_optimize 35537 13.0 0.048 0.048 0.048 0.048 mp_sum_l 7753 14.0 0.032 0.047 0.032 0.047 dbcsr_complete_redistribute 494 13.7 0.012 0.012 0.046 0.046 dbt_reshape 376 13.7 0.023 0.024 0.045 0.046 p_env_update_rho 6 13.5 0.000 0.000 0.045 0.045 calc_screening_functions 1 12.0 0.013 0.013 0.043 0.043 dbcsr_merge_all 3003 15.3 0.029 0.032 0.038 0.042 dbcsr_add_d 1196 12.8 0.001 0.001 0.034 0.040 make_images_data 2710 15.8 0.015 0.015 0.038 0.040 dbcsr_add_anytype 1196 13.8 0.005 0.006 0.033 0.039 dbt_tas_mm_1N 210 17.7 0.000 0.000 0.038 0.038 build_3c_derivatives 4 10.5 0.010 0.015 0.038 0.038 dbm_reserve_blocks 2274 17.5 0.035 0.038 0.035 0.038 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:25:26.581 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 165835 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-rpa-cu bic-scaling-2 cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7ec418157872 in ??? #1 0x7ec418156a05 in ??? #2 0x7ec417d42baf in ??? #3 0x7ec417d93884 in ??? #4 0x7ec417d42afd in ??? #5 0x7ec417d2b87e in ??? #6 0x7ec417d2b79a in ??? #7 0x7ec417d3b186 in ??? #8 0x7ec430d2dffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7ec430b20b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7ec430b20b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 165835 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-rpa-cubic-scaling-2/H2O_dh_meta.inp.out 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 MEMORY_INFO| Memory for 3-center derivatives (compressed): 0.73 MiB MEMORY_INFO| Compression factor: 2.87 cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x78a9095f0872 in ??? #1 0x78a9095efa05 in ??? #2 0x78a9091dbbaf in ??? #3 0x78a90922c884 in ??? #4 0x78a9091dbafd in ??? #5 0x78a9091c487e in ??? #6 0x78a9091c479a in ??? #7 0x78a9091d4186 in ??? #8 0x78a9221c6ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x78a921fb9b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x78a921fb9b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7f86f in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7f86f in internal_mempool_malloc at /opt/cp2k/src/dbm/dbm_mempool.c:154 #14 0x2c7f86f in dbm_mempool_host_malloc at /opt/cp2k/src/dbm/dbm_mempool.c:170 #15 0x2c7e2d6 in dbm_shard_allocate_promised_blocks at /opt/cp2k/src/dbm/dbm_shard.c:237 #16 0x2c7e476 in dbm_multiply_cpu_process_batch at /opt/cp2k/src/dbm/dbm_multiply_cpu.c:79 #17 0x2c7ce99 in backend_process_batch at /opt/cp2k/src/dbm/dbm_multiply.c:172 #18 0x2c7ce99 in multiply_packs._omp_fn.0 at /opt/cp2k/src/dbm/dbm_multiply.c:335 #19 0x78a9093b6265 in ??? #20 0x2c7d387 in multiply_packs at /opt/cp2k/src/dbm/dbm_multiply.c:229 #21 0x2c7d387 in dbm_multiply at /opt/cp2k/src/dbm/dbm_multiply.c:392 #22 0x2c7b1de in __dbm_api_MOD_dbm_multiply at /opt/cp2k/src/dbm/dbm_api.F:798 #23 0x2b75563 in __dbt_tas_mm_MOD_dbt_tas_multiply at /opt/cp2k/src/dbt/tas/dbt_tas_mm.F:495 #24 0x2af86bc in dbt_contract_expert at /opt/cp2k/src/dbt/dbt_methods.F:1121 #25 0x2b01dbb in __dbt_methods_MOD_dbt_contract at /opt/cp2k/src/dbt/dbt_methods.F:551 #26 0x29603db in __rpa_im_time_force_methods_MOD_init_im_time_forces at /opt/cp2k/src/rpa_im_time_force_methods.F:523 #27 0x2278e05 in rpa_num_int at /opt/cp2k/src/rpa_main.F:1251 #28 0x227d400 in __rpa_main_MOD_rpa_ri_compute_en at /opt/cp2k/src/rpa_main.F:646 #29 0x161f1a7 in __mp2_gpw_MOD_mp2_gpw_main at /opt/cp2k/src/mp2_gpw.F:541 #30 0xd19b3e in __mp2_MOD_mp2_main at /opt/cp2k/src/mp2.F:711 #31 0xba2a18 in qs_energies_mp2 at /opt/cp2k/src/qs_energy.F:201 #32 0xba2a18 in __qs_energy_MOD_qs_energies at /opt/cp2k/src/qs_energy.F:136 #33 0x23df05f in qs_forces at /opt/cp2k/src/qs_force.F:200 #34 0x1181a42 in __force_env_methods_MOD_force_env_calc_energy_force at /opt/cp2k/src/force_env_methods.F:260 #35 0x7eaa10 in qs_mol_dyn_low at /opt/cp2k/src/motion/md_run.F:371 #36 0x7eb989 in __md_run_MOD_qs_mol_dyn at /opt/cp2k/src/motion/md_run.F:149 #37 0x6a0d62 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:360 #38 0x6a5e91 in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:928 #39 0x697394 in cp2k at /opt/cp2k/src/start/cp2k.F:379 #40 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 166022 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-rpa-cubic-scaling-2/H2O_dh_stress.inp.out compute_2c_integrals 1 8.0 0.000 0.000 0.118 0.118 make_images 2080 13.3 0.030 0.030 0.115 0.117 compute_2c_integrals_loop_lm 1 9.0 0.000 0.000 0.108 0.117 mp2_eri_2c_integrate_gpw 1 10.0 0.007 0.007 0.108 0.117 mp_alltoall_i22 607 13.0 0.062 0.115 0.062 0.115 build_Y_matrix 6 10.0 0.000 0.000 0.108 0.108 sum_up_and_integrate 24 9.2 0.000 0.000 0.096 0.103 mp_alltoall_z22v 1589 17.8 0.094 0.102 0.094 0.102 matrix_exponential 20 10.7 0.001 0.001 0.097 0.097 qs_ot_get_derivative_diag 22 11.0 0.000 0.000 0.092 0.093 density_rs2pw 66 10.2 0.001 0.001 0.088 0.092 apply_xc_admm 3 12.0 0.000 0.000 0.091 0.091 x_to_yz 831 17.0 0.047 0.050 0.089 0.089 admm_mo_calc_rho_aux 25 9.0 0.000 0.000 0.086 0.087 apply_op_2_dft 3 12.0 0.000 0.000 0.085 0.086 qs_rho_update_rho_low 32 7.1 0.000 0.000 0.083 0.083 prepare_for_response 1 9.0 0.000 0.000 0.078 0.078 grid_collocate_task_list 66 10.2 0.072 0.077 0.072 0.077 qs_fxc_fdiff 3 13.0 0.000 0.000 0.076 0.076 yz_to_x 758 16.7 0.015 0.015 0.068 0.074 grid_integrate_task_list 62 11.4 0.064 0.068 0.064 0.068 calc_potential_gpw 179 10.7 0.000 0.000 0.051 0.068 mp_sum_lv 56 2.8 0.033 0.066 0.033 0.066 create_qs_kind_set 1 2.0 0.000 0.000 0.065 0.065 read_qs_kind 2 3.0 0.028 0.029 0.065 0.065 dbt_copy 346 11.2 0.003 0.003 0.061 0.062 pw_gather_p 758 15.7 0.059 0.059 0.059 0.059 compute_mat_P_omega 1 8.0 0.000 0.001 0.055 0.055 tddft_hfx_matrix 4 10.0 0.000 0.000 0.055 0.055 mp2_eri_2c_integrate_gpw_pot_l 42 11.0 0.000 0.000 0.049 0.053 collocate_single_gaussian 42 11.0 0.001 0.002 0.048 0.053 dbt_tas_dbm 186 15.1 0.000 0.000 0.052 0.052 powell_optimize 36259 12.0 0.049 0.050 0.049 0.050 abc_contract_xsmm 84798 9.9 0.036 0.050 0.036 0.050 dbcsr_finalize 2604 12.7 0.013 0.013 0.049 0.049 dbm_multiply 186 17.1 0.047 0.049 0.047 0.049 virial_gpw_potential 69 10.0 0.000 0.000 0.030 0.049 calc_screening_functions 1 11.0 0.015 0.015 0.047 0.048 pw_gather_s 828 13.4 0.036 0.048 0.036 0.048 compute_mat_P_omega_contract 3 9.0 0.001 0.001 0.047 0.048 qs_ot_get_p 24 8.9 0.000 0.000 0.047 0.048 parser_read_line 11810 4.0 0.002 0.003 0.041 0.042 pw_integral_ab_c1d_c1d_gs 533 11.0 0.026 0.041 0.026 0.042 ------------------------------------------------------------------------------- The number of warnings for this run is : 3 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:25:33.769 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 166110 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-rpa-cu bic-scaling-2 cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7dd2279e3872 in ??? #1 0x7dd2279e2a05 in ??? #2 0x7dd2275cebaf in ??? #3 0x7dd22761f884 in ??? #4 0x7dd2275ceafd in ??? #5 0x7dd2275b787e in ??? #6 0x7dd2275b779a in ??? #7 0x7dd2275c7186 in ??? #8 0x7dd2405b9ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7dd2403acb25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7dd2403acb25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 166110 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-rpa-cubic-scaling-2/CH3_md_admm.inp.out 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 MEMORY_INFO| Memory for 3-center derivatives (compressed): 1.34 MiB MEMORY_INFO| Compression factor: 2.73 cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7bfc22eee872 in ??? #1 0x7bfc22eeda05 in ??? #2 0x7bfc22ad9baf in ??? #3 0x7bfc22b2a884 in ??? #4 0x7bfc22ad9afd in ??? #5 0x7bfc22ac287e in ??? #6 0x7bfc22ac279a in ??? #7 0x7bfc22ad2186 in ??? #8 0x7bfc3bac4ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7bfc3b8b7b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7bfc3b8b7b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7f86f in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7f86f in internal_mempool_malloc at /opt/cp2k/src/dbm/dbm_mempool.c:154 #14 0x2c7f86f in dbm_mempool_host_malloc at /opt/cp2k/src/dbm/dbm_mempool.c:170 #15 0x2c7c752 in multiply_packs._omp_fn.0 at /opt/cp2k/src/dbm/dbm_multiply.c:233 #16 0x7bfc22cb4265 in ??? #17 0x2c7d387 in multiply_packs at /opt/cp2k/src/dbm/dbm_multiply.c:229 #18 0x2c7d387 in dbm_multiply at /opt/cp2k/src/dbm/dbm_multiply.c:392 #19 0x2c7b1de in __dbm_api_MOD_dbm_multiply at /opt/cp2k/src/dbm/dbm_api.F:798 #20 0x2b75563 in __dbt_tas_mm_MOD_dbt_tas_multiply at /opt/cp2k/src/dbt/tas/dbt_tas_mm.F:495 #21 0x2af86bc in dbt_contract_expert at /opt/cp2k/src/dbt/dbt_methods.F:1121 #22 0x2b01dbb in __dbt_methods_MOD_dbt_contract at /opt/cp2k/src/dbt/dbt_methods.F:551 #23 0x29603db in __rpa_im_time_force_methods_MOD_init_im_time_forces at /opt/cp2k/src/rpa_im_time_force_methods.F:523 #24 0x2278e05 in rpa_num_int at /opt/cp2k/src/rpa_main.F:1251 #25 0x227d400 in __rpa_main_MOD_rpa_ri_compute_en at /opt/cp2k/src/rpa_main.F:646 #26 0x161f1a7 in __mp2_gpw_MOD_mp2_gpw_main at /opt/cp2k/src/mp2_gpw.F:541 #27 0xd19b3e in __mp2_MOD_mp2_main at /opt/cp2k/src/mp2.F:711 #28 0xba2a18 in qs_energies_mp2 at /opt/cp2k/src/qs_energy.F:201 #29 0xba2a18 in __qs_energy_MOD_qs_energies at /opt/cp2k/src/qs_energy.F:136 #30 0x23df05f in qs_forces at /opt/cp2k/src/qs_force.F:200 #31 0x1181a42 in __force_env_methods_MOD_force_env_calc_energy_force at /opt/cp2k/src/force_env_methods.F:260 #32 0x7eaa10 in qs_mol_dyn_low at /opt/cp2k/src/motion/md_run.F:371 #33 0x7eb989 in __md_run_MOD_qs_mol_dyn at /opt/cp2k/src/motion/md_run.F:149 #34 0x6a0d62 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:360 #35 0x6a5e91 in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:928 #36 0x697394 in cp2k at /opt/cp2k/src/start/cp2k.F:379 #37 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 166265 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-rpa-cubic-scaling-2/H2O_added_mos.inp.out density_rs2pw 38 8.4 0.001 0.001 0.384 0.386 mp_alltoall_z22v 656 15.4 0.357 0.372 0.357 0.372 calc_rpa_loop_forces 1 8.0 0.002 0.002 0.361 0.361 calculate_exx 3 3.7 0.000 0.000 0.337 0.350 dbt_total 875 10.0 0.002 0.002 0.315 0.315 x_to_yz 348 14.7 0.129 0.132 0.308 0.314 add_exx_to_rhs 1 9.0 0.000 0.000 0.294 0.294 integrate_v_rspace 37 9.7 0.001 0.001 0.286 0.290 potential_pw2rs 37 10.7 0.002 0.002 0.248 0.250 yz_to_x 308 14.1 0.049 0.049 0.227 0.238 tddft_hfx_matrix 1 10.0 0.000 0.000 0.237 0.238 sum_up_and_integrate 29 8.4 0.000 0.000 0.231 0.235 update_im_time_forces 1 9.0 0.000 0.000 0.235 0.235 mp_sync 3205 12.0 0.142 0.227 0.142 0.227 dbt_contract 229 11.5 0.004 0.004 0.226 0.226 response_equation_new 1 9.0 0.000 0.000 0.223 0.223 linres_solver 1 10.0 0.000 0.001 0.220 0.220 apply_op 3 11.0 0.000 0.000 0.213 0.213 dbt_tas_total 393 12.9 0.011 0.012 0.204 0.204 dbt_tas_multiply 264 12.9 0.000 0.000 0.197 0.198 dbcsr_multiply_generic 530 11.2 0.010 0.011 0.188 0.190 create_kernel 3 10.0 0.000 0.000 0.187 0.187 pw_gather_p 308 13.1 0.182 0.186 0.182 0.186 compute_mat_P_omega 3 7.3 0.002 0.004 0.178 0.181 calc_rpa_loop_forces_dbcsr 3 9.0 0.000 0.000 0.171 0.171 xc_calc_2nd_deriv 5 12.2 0.001 0.001 0.167 0.167 pw_scatter_p 348 13.7 0.163 0.163 0.163 0.163 apply_op_2_dft 2 12.0 0.000 0.000 0.154 0.154 compute_mat_P_omega_contract 9 8.3 0.006 0.006 0.147 0.147 xc_prep_2nd_deriv 5 12.2 0.000 0.000 0.146 0.146 qs_fxc_analytic 2 13.0 0.000 0.000 0.126 0.127 perform_3c_ops 3 9.0 0.013 0.013 0.121 0.121 build_Y_matrix 6 10.0 0.000 0.000 0.119 0.119 pw_poisson_solve 38 8.8 0.000 0.000 0.111 0.111 matrix_exponential 22 10.7 0.001 0.001 0.105 0.105 qs_init_subsys 1 2.0 0.001 0.001 0.096 0.096 xc_calc_2nd_deriv_analytical 5 13.2 0.007 0.007 0.095 0.096 qs_env_setup 1 3.0 0.000 0.000 0.093 0.095 qs_env_rebuild_pw_env 5 3.4 0.000 0.000 0.093 0.095 pw_env_rebuild 1 5.0 0.000 0.000 0.093 0.095 pw_grid_setup 5 6.0 0.000 0.000 0.092 0.094 pw_grid_setup_internal 5 7.0 0.001 0.001 0.092 0.094 ks_ref_potential 2 10.0 0.000 0.000 0.093 0.093 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:25:47.603 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 166625 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-rpa-cu bic-scaling-2 cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x79cd6d022872 in ??? #1 0x79cd6d021a05 in ??? #2 0x79cd6cc0dbaf in ??? #3 0x79cd6cc5e884 in ??? #4 0x79cd6cc0dafd in ??? #5 0x79cd6cbf687e in ??? #6 0x79cd6cbf679a in ??? #7 0x79cd6cc06186 in ??? #8 0x79cd85bf8ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x79cd859ebb25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x79cd859ebb25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 166625 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_at_HSE06.inp.out xc_pw_derive 60 11.0 0.000 0.000 0.184 0.195 tensor_operation_3c_W 112 9.0 0.000 0.000 0.184 0.185 dbt_tas_estimate_result_nze 339 14.0 0.010 0.011 0.176 0.176 compute_Wc_real_space_tau_GW 156 9.0 0.000 0.000 0.175 0.176 reshape_mm_small 1073 14.9 0.066 0.066 0.159 0.162 inversion_of_M_and_mult_with_c 1 7.0 0.000 0.000 0.155 0.155 xc_pw_divergence 10 10.0 0.000 0.000 0.126 0.138 dbt_tas_dbm 1187 14.9 0.001 0.001 0.129 0.130 dbt_copy 1005 10.8 0.011 0.012 0.124 0.127 mp_sync 9309 12.7 0.096 0.127 0.096 0.127 dbt_tas_create_split 3828 15.9 0.002 0.003 0.115 0.115 dbt_tas_create_split_rows_or_c 3828 16.9 0.009 0.009 0.113 0.113 dbm_multiply 1187 16.9 0.106 0.109 0.106 0.109 qs_rho_update_rho_low 11 5.0 0.000 0.000 0.101 0.101 calculate_rho_elec 11 6.0 0.003 0.003 0.101 0.101 real_space_to_kpoint_transform 25 9.8 0.020 0.022 0.100 0.100 mp_alltoall_z22v 181 14.2 0.070 0.097 0.070 0.097 mp2_main_alloc_hfx 1 4.0 0.079 0.092 0.079 0.092 dbt_tas_distribution_new 3736 15.0 0.042 0.043 0.088 0.089 density_rs2pw 11 7.0 0.000 0.000 0.084 0.086 compute_Wc_real_space_tau_GW_3 156 10.0 0.000 0.000 0.083 0.084 dbcsr_complete_redistribute 797 11.0 0.019 0.020 0.079 0.081 mp_cart_create 8197 16.0 0.070 0.075 0.075 0.080 reshape_mm_compatible 1187 14.9 0.012 0.012 0.079 0.079 compute_mat_P_omega_calc_M_occ 96 9.0 0.008 0.009 0.078 0.078 trafo_to_mo_and_kpoints 13 9.0 0.001 0.001 0.072 0.072 compute_mat_P_omega_calc_P_t 96 9.0 0.000 0.000 0.070 0.070 transform_P_from_real_space_to 6 9.0 0.000 0.000 0.069 0.070 mat_P_to_subgroup 156 10.0 0.001 0.001 0.067 0.068 yz_to_x 86 12.7 0.009 0.009 0.047 0.063 x_to_yz 95 13.5 0.024 0.028 0.057 0.063 change_split 1640 15.6 0.004 0.004 0.062 0.062 dbcsr_new_transposed 1187 10.9 0.004 0.005 0.056 0.061 powell_optimize 43554 11.0 0.060 0.061 0.060 0.061 calc_screening_functions 1 10.0 0.022 0.022 0.060 0.060 sum_up_and_integrate 11 7.8 0.000 0.000 0.058 0.059 integrate_v_rspace 11 8.8 0.000 0.000 0.057 0.058 pbe_lda_eval 10 12.0 0.056 0.057 0.056 0.057 dbt_tas_replicate 1073 14.9 0.020 0.022 0.054 0.054 dbcsr_redistribute 1176 11.9 0.013 0.013 0.046 0.051 dbt_distribution_new_expert 1590 12.6 0.009 0.009 0.049 0.050 potential_pw2rs 11 9.8 0.000 0.000 0.050 0.050 dbt_tas_reshape 1073 15.7 0.006 0.006 0.045 0.049 ------------------------------------------------------------------------------- The number of warnings for this run is : 3 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:25:23.085 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 165577 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-gw-kpo ints cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7a8f49ff4872 in ??? #1 0x7a8f49ff3a05 in ??? #2 0x7a8f49bdfbaf in ??? #3 0x7a8f49c30884 in ??? #4 0x7a8f49bdfafd in ??? #5 0x7a8f49bc887e in ??? #6 0x7a8f49bc879a in ??? #7 0x7a8f49bd8186 in ??? #8 0x7a8f62bcaffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7a8f629bdb25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7a8f629bdb25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 165577 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_RI_overlap.inp.out qs_rho_update_rho_low 12 5.0 0.000 0.000 0.119 0.119 calculate_rho_elec 12 6.0 0.004 0.004 0.119 0.119 dbt_tas_create_split 3828 15.9 0.002 0.003 0.104 0.105 density_rs2pw 12 7.0 0.000 0.000 0.100 0.102 dbt_tas_create_split_rows_or_c 3828 16.9 0.009 0.009 0.102 0.102 real_space_to_kpoint_transform 25 9.8 0.020 0.021 0.094 0.094 dbt_tas_distribution_new 3736 15.0 0.039 0.039 0.080 0.081 mp_sync 9252 12.7 0.058 0.079 0.058 0.079 compute_mat_P_omega_calc_M_occ 96 9.0 0.009 0.010 0.078 0.078 dbcsr_complete_redistribute 801 11.0 0.020 0.020 0.073 0.075 reshape_mm_compatible 1187 14.9 0.012 0.012 0.074 0.074 trafo_to_mo_and_kpoints 13 9.0 0.001 0.001 0.072 0.072 compute_Wc_real_space_tau_GW_3 156 10.0 0.000 0.000 0.069 0.069 compute_mat_P_omega_calc_P_t 96 9.0 0.000 0.000 0.068 0.068 mp_cart_create 8199 16.0 0.062 0.062 0.067 0.067 transform_P_from_real_space_to 6 9.0 0.000 0.000 0.064 0.064 xc_functional_eval 11 11.0 0.000 0.000 0.062 0.064 pbe_lda_eval 11 12.0 0.062 0.063 0.062 0.063 sum_up_and_integrate 12 7.8 0.000 0.000 0.060 0.062 integrate_v_rspace 12 8.8 0.000 0.000 0.060 0.061 mat_P_to_subgroup 156 10.0 0.001 0.001 0.059 0.059 dbt_tas_replicate 1073 14.9 0.022 0.023 0.059 0.059 x_to_yz 104 13.5 0.028 0.028 0.056 0.059 change_split 1640 15.6 0.004 0.004 0.057 0.058 mp_alltoall_z22v 198 14.2 0.053 0.056 0.053 0.056 dbt_reshape 796 11.9 0.027 0.029 0.049 0.053 dbt_crop 1508 12.0 0.025 0.027 0.049 0.053 potential_pw2rs 12 9.8 0.000 0.000 0.052 0.052 pw_gather_p 94 11.7 0.049 0.050 0.049 0.050 dbt_tas_reshape 1073 15.7 0.006 0.006 0.050 0.050 dbcsr_new_transposed 1188 10.9 0.004 0.005 0.050 0.050 dbt_split_blocks_generic 532 11.8 0.007 0.007 0.048 0.048 dbt_distribution_new_expert 1590 12.6 0.009 0.009 0.046 0.046 compute_mat_P_omega_calc_M_vir 96 9.0 0.000 0.000 0.045 0.045 dbm_reserve_blocks 6103 16.4 0.041 0.045 0.041 0.045 dbcsr_finalize 3890 12.1 0.011 0.011 0.042 0.044 dbt_tas_mm_3N 224 16.5 0.000 0.000 0.039 0.042 dbcsr_redistribute 1176 11.9 0.013 0.013 0.040 0.041 dbt_tas_mm_2 321 15.0 0.000 0.000 0.040 0.040 dbt_tas_reserve_blocks_index 5030 15.4 0.005 0.005 0.037 0.040 create_qs_kind_set 1 2.0 0.000 0.000 0.036 0.039 read_qs_kind 2 3.0 0.016 0.017 0.036 0.039 yz_to_x 94 12.7 0.011 0.012 0.037 0.038 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:25:28.079 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 165906 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-gw-kpo ints cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7ae34cb12872 in ??? #1 0x7ae34cb11a05 in ??? #2 0x7ae34c6fdbaf in ??? #3 0x7ae34c74e884 in ??? #4 0x7ae34c6fdafd in ??? #5 0x7ae34c6e687e in ??? #6 0x7ae34c6e679a in ??? #7 0x7ae34c6f6186 in ??? #8 0x7ae3656e8ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7ae3654dbb25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7ae3654dbb25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 165906 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp.out mat_P_to_subgroup 156 10.0 0.001 0.001 0.071 0.072 transform_P_from_real_space_to 6 9.0 0.000 0.000 0.071 0.071 mp_cart_create 7336 15.9 0.064 0.066 0.069 0.070 compute_mat_P_omega_calc_P_t 96 9.0 0.000 0.000 0.070 0.070 trafo_to_mo_and_kpoints 12 9.0 0.001 0.001 0.069 0.069 dbcsr_desymmetrize_deep 743 10.9 0.008 0.008 0.047 0.063 calc_screening_functions 1 6.0 0.023 0.024 0.060 0.060 powell_optimize 42255 7.0 0.058 0.058 0.058 0.058 change_split 1464 15.6 0.004 0.004 0.058 0.058 dbcsr_new_transposed 1147 10.9 0.004 0.005 0.053 0.055 scf_env_do_scf 1 3.0 0.000 0.000 0.053 0.053 scf_env_do_scf_inner_loop 1 4.0 0.000 0.000 0.053 0.053 mp_alltoall_i22 2609 12.4 0.032 0.053 0.032 0.053 dbt_tas_replicate 945 14.9 0.019 0.020 0.051 0.052 fft_wrap_pw1pw2 28 9.4 0.000 0.000 0.050 0.051 qs_ks_build_kohn_sham_matrix 2 6.0 0.000 0.000 0.051 0.051 fft_wrap_pw1pw2_50 16 10.7 0.003 0.004 0.046 0.048 dbt_reshape 713 11.9 0.023 0.024 0.046 0.047 compute_mat_P_omega_calc_M_vir 96 9.0 0.000 0.000 0.047 0.047 dbcsr_redistribute 1144 11.9 0.013 0.013 0.043 0.046 dbt_tas_reshape 945 15.7 0.005 0.005 0.044 0.046 dbt_split_blocks_generic 462 11.8 0.006 0.007 0.045 0.045 dbt_distribution_new_expert 1386 12.6 0.008 0.008 0.044 0.044 dbcsr_finalize 3611 12.2 0.011 0.011 0.042 0.044 dbt_crop 1348 12.0 0.022 0.024 0.042 0.044 compute_Wc_real_space_tau_GW_2 156 10.0 0.001 0.001 0.041 0.042 qs_ks_update_qs_env 1 5.0 0.000 0.000 0.042 0.042 rebuild_ks_matrix 1 6.0 0.000 0.000 0.042 0.042 dbt_tas_mm_3N 192 16.5 0.000 0.000 0.038 0.039 fft3d_ps 28 11.4 0.019 0.023 0.036 0.038 dbt_tas_mm_2 289 15.0 0.000 0.000 0.037 0.037 dbm_reserve_blocks 5434 16.3 0.035 0.037 0.035 0.037 create_qs_kind_set 1 2.0 0.000 0.000 0.036 0.036 read_qs_kind 2 3.0 0.016 0.016 0.036 0.036 cp_fm_copy_general 347 9.8 0.001 0.001 0.035 0.036 calc_pair_dist_radii 1 6.0 0.013 0.013 0.035 0.035 mp_comm_dup 2647 18.4 0.034 0.034 0.035 0.035 mp_comm_split_direct 3422 17.8 0.033 0.033 0.034 0.034 dbt_tas_reserve_blocks_index 4489 15.4 0.004 0.004 0.031 0.033 cp_cfm_cholesky_invert 156 11.0 0.031 0.032 0.031 0.032 qs_vxc_create 2 7.0 0.000 0.000 0.029 0.029 xc_vxc_pw_create 1 9.0 0.000 0.000 0.029 0.029 compute_Wc_real_space_tau_GW_4 156 10.0 0.013 0.013 0.028 0.029 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:25:32.105 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 166066 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-gw-kpo ints cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7c78d2c67872 in ??? #1 0x7c78d2c66a05 in ??? #2 0x7c78d2852baf in ??? #3 0x7c78d28a3884 in ??? #4 0x7c78d2852afd in ??? #5 0x7c78d283b87e in ??? #6 0x7c78d283b79a in ??? #7 0x7c78d284b186 in ??? #8 0x7c78eb83dffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7c78eb630b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7c78eb630b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 166067 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp.out dbt_reshape 713 11.9 0.020 0.024 0.041 0.044 dbt_split_blocks_generic 462 11.8 0.006 0.007 0.042 0.042 mp_sum_l 6567 13.9 0.031 0.042 0.031 0.042 dbt_crop 1348 12.0 0.020 0.020 0.039 0.042 compute_Wc_real_space_tau_GW_2 156 10.0 0.001 0.001 0.039 0.041 calculate_rho_elec 4 7.0 0.001 0.001 0.040 0.040 dbm_reserve_blocks 5434 16.3 0.028 0.039 0.028 0.039 cp_fm_copy_general 347 9.8 0.001 0.001 0.037 0.039 dbt_tas_mm_3N 192 16.5 0.000 0.000 0.034 0.035 dbt_tas_reserve_blocks_index 4489 15.4 0.004 0.004 0.027 0.034 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:25:36.724 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 166209 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-gw-kpo ints cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x79811317f872 in ??? #1 0x79811317ea05 in ??? #2 0x798112d6abaf in ??? #3 0x798112dbb884 in ??? #4 0x798112d6aafd in ??? #5 0x798112d5387e in ??? #6 0x798112d5379a in ??? #7 0x798112d63186 in ??? #8 0x79812bd55ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #0 0x7f5f3e7e4872 in ??? #1 0x7f5f3e7e3a05 in ??? #2 0x7f5f3e3cfbaf in ??? #3 0x7f5f3e420884 in ??? #4 0x7f5f3e3cfafd in ??? #5 0x7f5f3e3b887e in ??? #6 0x7f5f3e3b879a in ??? #7 0x7f5f3e3c8186 in ??? #8 0x7f5f573baffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x79812bb48b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x79812bb48b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #9 0x7f5f571adb25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7f5f571adb25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 166209 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw-kpoints/G0W0_IH_SOC.inp.out mp_alltoall_i22 2437 12.3 0.042 0.061 0.042 0.061 compute_mat_P_omega_contract 6 8.0 0.002 0.002 0.061 0.061 potential_pw2rs 11 9.8 0.000 0.000 0.054 0.054 parallel_gemm_cfm 986 10.4 0.001 0.001 0.052 0.052 parallel_gemm_cfm_cosma 986 11.4 0.051 0.052 0.051 0.052 pw_gather_p 86 11.7 0.043 0.051 0.043 0.051 mat_P_to_subgroup 156 10.0 0.001 0.001 0.051 0.051 dbt_tas_estimate_result_nze 87 14.0 0.002 0.002 0.050 0.050 mp_sync 2683 12.3 0.034 0.044 0.034 0.044 transform_P_from_real_space_to 6 9.0 0.000 0.000 0.043 0.044 tensor_operation_3c_W 28 9.0 0.000 0.000 0.043 0.043 parser_read_line 15417 4.0 0.003 0.003 0.041 0.042 reshape_mm_small 270 15.0 0.016 0.016 0.041 0.041 dbcsr_finalize 3330 12.1 0.009 0.009 0.035 0.039 dbcsr_new_transposed 1011 10.9 0.003 0.003 0.037 0.039 parser_read_line_low 21 5.0 0.008 0.014 0.038 0.039 trafo_to_mo_and_kpoints 13 9.0 0.000 0.000 0.038 0.038 broadcast_input_information 21 6.0 0.013 0.013 0.029 0.037 compute_Wc_real_space_tau_GW 156 9.0 0.000 0.000 0.036 0.036 calculate_and_print_soc 2 8.0 0.001 0.001 0.032 0.032 dbt_tas_dbm 299 14.9 0.000 0.000 0.032 0.032 dbt_tas_create_split 996 15.7 0.001 0.001 0.032 0.032 dbcsr_redistribute 1000 11.9 0.008 0.009 0.030 0.032 pw_scatter_p 95 12.5 0.031 0.031 0.031 0.031 dbt_tas_create_split_rows_or_c 996 16.7 0.002 0.002 0.031 0.031 inversion_of_M_and_mult_with_c 1 7.0 0.000 0.000 0.031 0.031 dbm_multiply 299 16.9 0.025 0.029 0.025 0.029 qs_init_subsys 1 2.0 0.001 0.001 0.028 0.028 qs_env_setup 1 3.0 0.000 0.000 0.023 0.027 qs_env_rebuild_pw_env 2 3.5 0.000 0.000 0.023 0.026 pw_env_rebuild 1 5.0 0.001 0.001 0.023 0.026 qs_scf_new_mos 10 5.0 0.000 0.000 0.024 0.026 mp_cart_create 2433 15.1 0.024 0.024 0.025 0.025 pw_grid_setup 4 6.0 0.000 0.000 0.021 0.025 pw_grid_setup_internal 4 7.0 0.001 0.002 0.021 0.025 dbt_tas_distribution_new 794 14.8 0.011 0.011 0.024 0.024 reshape_mm_compatible 299 14.9 0.003 0.003 0.021 0.021 pw_poisson_solve 11 7.8 0.000 0.000 0.020 0.020 compute_mat_P_omega_calc_M_occ 24 9.0 0.002 0.002 0.020 0.020 dbcsr_merge_all 1106 12.9 0.011 0.014 0.016 0.018 transfer_rs2pw 46 7.9 0.000 0.000 0.017 0.018 dbt_copy 293 10.7 0.002 0.002 0.017 0.018 mp_sum_l 2208 12.2 0.013 0.018 0.013 0.018 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:25:48.060 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 166693 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-gw-kpo ints cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7d3e674dc872 in ??? #1 0x7d3e674dba05 in ??? #2 0x7d3e670c7baf in ??? #3 0x7d3e67118884 in ??? #4 0x7d3e670c7afd in ??? #5 0x7d3e670b087e in ??? #6 0x7d3e670b079a in ??? #7 0x7d3e670c0186 in ??? #8 0x7d3e800b2ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7d3e7fea5b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7d3e7fea5b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 166694 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-scalable-gw/02_G0W0_IH_SOC_LDOS.inp.out cp_cfm_heevd 264 10.9 0.000 0.000 0.055 0.056 cp_cfm_heevd_base 264 11.9 0.055 0.056 0.055 0.056 fft3d_ps 263 11.9 0.028 0.028 0.053 0.055 density_rs2pw 25 7.5 0.000 0.000 0.047 0.055 dbcsr_desymmetrize_deep 506 11.3 0.005 0.005 0.039 0.054 add_to_LDOS_2d 3 6.0 0.003 0.003 0.053 0.053 grid_collocate_task_list 25 7.5 0.045 0.053 0.045 0.053 dbcsr_complete_redistribute 535 11.1 0.012 0.012 0.050 0.051 qs_rho_update_rho_low 12 5.0 0.000 0.000 0.049 0.049 compute_3c_and_contract_W 11 8.1 0.000 0.000 0.046 0.046 dbt_tas_estimate_result_nze 83 12.9 0.002 0.002 0.042 0.042 mp_alltoall_i22 1041 12.2 0.025 0.041 0.025 0.041 parser_read_line 15550 4.0 0.003 0.003 0.039 0.040 dbcsr_merge_all 3267 13.8 0.032 0.032 0.039 0.039 sum_up_and_integrate 12 8.1 0.000 0.000 0.034 0.039 integrate_v_rspace 12 9.1 0.000 0.000 0.033 0.039 parser_read_line_low 22 5.0 0.008 0.014 0.037 0.037 qs_scf_new_mos 11 5.0 0.000 0.000 0.032 0.036 xc_rho_set_and_dset_create 11 10.0 0.001 0.001 0.033 0.034 broadcast_input_information 22 6.0 0.012 0.012 0.028 0.034 xc_pw_derive 66 11.0 0.000 0.000 0.033 0.034 grid_integrate_task_list 12 10.1 0.021 0.026 0.021 0.026 compute_MinvVsqrt_Vsqrt 26 9.0 0.000 0.000 0.025 0.025 G_times_3c 20 8.0 0.000 0.000 0.024 0.024 xc_pw_divergence 11 10.0 0.000 0.000 0.022 0.024 transfer_rs2pw 101 8.5 0.000 0.001 0.016 0.023 dbcsr_iterator_start 23309 12.8 0.019 0.019 0.023 0.023 reshape_mm_small 166 14.4 0.010 0.010 0.021 0.021 setup_time_and_frequency_minim 1 7.0 0.000 0.000 0.021 0.021 transfer_rs2pw_50 26 9.4 0.003 0.003 0.013 0.020 RI_2c_integral_mat 29 10.0 0.001 0.001 0.019 0.019 abc_contract_xsmm 26060 10.7 0.011 0.019 0.011 0.019 fm_to_local_tensor 52 8.0 0.001 0.001 0.019 0.019 xc_functional_eval 11 11.0 0.000 0.000 0.016 0.018 pbe_lda_eval 11 12.0 0.016 0.018 0.016 0.018 mp_sendrecv_dv 101 10.5 0.010 0.017 0.010 0.017 dbcsr_iterator_stop 23309 12.8 0.014 0.014 0.017 0.017 print_LDOS_main 3 6.0 0.002 0.002 0.015 0.017 mp_alltoall_z22v 263 13.9 0.015 0.016 0.015 0.016 dbt_tas_dbm 166 14.4 0.000 0.000 0.016 0.016 dbm_multiply 166 16.4 0.014 0.015 0.014 0.015 alloc_block_3c 54 10.6 0.011 0.012 0.014 0.014 print_LDOS_2d_bins 3 7.0 0.007 0.014 0.007 0.014 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:25:52.738 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 166846 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-scalab le-gw cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7cbd4d88e872 in ??? #1 0x7cbd4d88da05 in ??? #2 0x7cbd4d479baf in ??? #3 0x7cbd4d4ca884 in ??? #4 0x7cbd4d479afd in ??? #5 0x7cbd4d46287e in ??? #6 0x7cbd4d46279a in ??? #7 0x7cbd4d472186 in ??? #8 0x7cbd66464ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7cbd66257b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7cbd66257b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 166846 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-scalable-gw/03_G0W0_bandstructure_IH_chain.inp.out local_dbt_to_global_fm 31 8.0 0.001 0.001 0.074 0.074 cp_cfm_heevd_base 232 8.6 0.073 0.074 0.073 0.074 diag_complex 7454 9.1 0.069 0.070 0.069 0.070 create_qs_kind_set 1 2.0 0.000 0.000 0.069 0.070 read_qs_kind 2 3.0 0.033 0.035 0.069 0.070 soc 1 5.0 0.000 0.000 0.063 0.063 contract_to_Sigma_contract 153 9.0 0.001 0.001 0.043 0.063 dbt_tas_dbm 986 14.9 0.001 0.001 0.044 0.063 dbm_multiply 986 16.9 0.042 0.061 0.042 0.061 trafo_V_xc_R_to_kp 1 7.0 0.000 0.000 0.060 0.061 H_KS_spinor_kp 1 6.0 0.000 0.000 0.060 0.060 copy_fm_to_dbcsr 663 9.4 0.002 0.002 0.059 0.059 sum_up_and_integrate 14 8.2 0.000 0.000 0.054 0.058 integrate_v_rspace 14 9.2 0.000 0.000 0.054 0.057 compute_Sigma_x 1 7.0 0.000 0.000 0.054 0.054 create_and_init_bs_env 1 5.0 0.000 0.000 0.053 0.053 compute_cfm_mo_coeff_kp_and_ei 1 6.0 0.000 0.000 0.052 0.052 contract_M_occ_vir_to_chi 22 8.0 0.002 0.003 0.033 0.050 compute_V_xc 1 7.0 0.000 0.000 0.050 0.050 dbt_copy 1688 10.9 0.006 0.008 0.035 0.047 potential_pw2rs 14 10.2 0.000 0.000 0.046 0.046 pw_gather_p 102 12.0 0.033 0.046 0.033 0.046 dbt_tas_create_split 3325 15.4 0.002 0.002 0.034 0.045 dbcsr_merge_all 2851 11.9 0.028 0.032 0.038 0.043 dbt_tas_create_split_rows_or_c 3325 16.4 0.005 0.007 0.032 0.043 dbt_tas_distribution_new 3346 14.6 0.017 0.021 0.034 0.042 reshape_mm_compatible 986 14.9 0.006 0.009 0.030 0.042 local_dbt_to_global_mat 279 9.0 0.001 0.001 0.037 0.038 parser_read_line 15550 4.0 0.003 0.003 0.036 0.037 dbt_create_matrix 468 10.0 0.003 0.003 0.036 0.036 dbcsr_filter_anytype 2392 10.6 0.006 0.006 0.033 0.036 mp_cart_create 7457 14.6 0.028 0.032 0.031 0.036 mp_alltoall_i22 4301 10.1 0.030 0.036 0.030 0.036 add_to_DOS_PDOS 188 6.5 0.035 0.035 0.035 0.035 dbt_tas_reshape 1200 15.4 0.004 0.006 0.024 0.035 parser_read_line_low 22 5.0 0.008 0.014 0.034 0.034 dbt_tas_replicate 986 14.9 0.012 0.017 0.023 0.033 pw_scatter_p 120 12.8 0.031 0.031 0.031 0.031 broadcast_input_information 22 6.0 0.011 0.014 0.026 0.031 dbt_tas_mm_3T 470 16.0 0.000 0.000 0.020 0.028 dbt_distribution_new_expert 1160 11.6 0.006 0.006 0.026 0.027 fm_MWM_R_t_to_local_tensor_W_R 10 8.0 0.000 0.000 0.027 0.027 mp_sum_i 1243 14.1 0.014 0.026 0.014 0.026 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:25:56.453 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 166945 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-scalab le-gw cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7d502ec60872 in ??? #1 0x7d502ec5fa05 in ??? #2 0x7d502e84bbaf in ??? #3 0x7d502e89c884 in ??? #4 0x7d502e84bafd in ??? #5 0x7d502e83487e in ??? #6 0x7d502e83479a in ??? #7 0x7d502e844186 in ??? #8 0x7d5047836ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7d5047629b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7d5047629b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 166946 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-scalable-gw/04_G0W0_SOC_TeH_chain_open_shell_kp_extrapol.inp.out get_l_sq_wghts_cos_tf_w_to_t 1 8.0 0.055 0.056 0.055 0.057 get_l_sq_wghts_cos_tf_t_to_w 1 8.0 0.056 0.057 0.056 0.057 pw_scatter_p 213 12.8 0.056 0.057 0.056 0.057 get_l_sq_wghts_sin_tf_t_to_w 1 8.0 0.054 0.055 0.054 0.055 transfer_rs2pw_50 28 8.9 0.017 0.018 0.038 0.051 qs_scf_new_mos 12 5.0 0.000 0.000 0.045 0.050 dbcsr_complete_redistribute 485 10.4 0.010 0.010 0.047 0.048 compute_3c_integrals 77 8.5 0.001 0.001 0.046 0.046 G_times_3c 40 8.0 0.000 0.000 0.043 0.043 compute_cfm_W_ikp_freq_j 98 10.0 0.000 0.000 0.043 0.043 grid_collocate_task_list 26 7.0 0.031 0.043 0.031 0.043 fm_to_local_tensor 104 8.0 0.001 0.001 0.043 0.043 compute_fm_chi_Gamma_freq 98 10.0 0.001 0.001 0.042 0.042 dbcsr_desymmetrize_deep 414 10.7 0.004 0.004 0.029 0.039 compute_V_k_by_lattice_sum 7 9.0 0.000 0.000 0.037 0.037 mp_sendrecv_dv 106 10.0 0.023 0.037 0.023 0.037 dbcsr_finalize 2566 11.8 0.010 0.011 0.034 0.036 cp_cfm_power 98 10.0 0.000 0.000 0.036 0.036 parser_read_line 15527 4.0 0.003 0.003 0.035 0.035 mp_sync 1769 12.0 0.020 0.032 0.020 0.032 parser_read_line_low 22 5.0 0.008 0.014 0.032 0.032 reshape_mm_small 224 14.4 0.013 0.013 0.031 0.032 grid_integrate_task_list 26 10.1 0.020 0.032 0.020 0.032 fft_wrap_pw1pw2_20 52 10.5 0.001 0.001 0.028 0.031 broadcast_input_information 22 6.0 0.008 0.012 0.024 0.031 init_scf_run 1 3.0 0.000 0.000 0.030 0.030 cp_cfm_heevd 110 10.6 0.000 0.000 0.029 0.029 cp_cfm_heevd_base 110 11.6 0.029 0.029 0.029 0.029 scf_env_initial_rho_setup 1 4.0 0.000 0.000 0.029 0.029 mp_alltoall_i22 899 11.5 0.019 0.029 0.019 0.029 build_2c_coulomb_matrix_kp 7 10.0 0.000 0.000 0.025 0.028 compute_3c_and_contract_W 13 8.2 0.000 0.000 0.028 0.028 lattice_sum 7 11.0 0.002 0.002 0.025 0.028 compute_MinvVsqrt_Vsqrt 26 9.0 0.000 0.000 0.027 0.027 compute_v_transl 3392 12.0 0.017 0.019 0.022 0.025 dos_pdos_ldos 1 5.0 0.000 0.000 0.019 0.024 dbcsr_add_d 983 11.0 0.001 0.001 0.021 0.024 dbcsr_add_anytype 983 12.0 0.003 0.003 0.020 0.024 transfer_pw2rs 106 11.0 0.000 0.000 0.023 0.023 dbt_tas_create_split 784 15.1 0.001 0.001 0.022 0.022 dbt_tas_dbm 224 14.4 0.000 0.000 0.022 0.022 dbt_tas_create_split_rows_or_c 784 16.1 0.002 0.002 0.022 0.022 pw_derive 183 11.6 0.021 0.022 0.021 0.022 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:25:59.780 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 167122 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-scalab le-gw cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f834af20872 in ??? #1 0x7f834af1fa05 in ??? #2 0x7f834ab0bbaf in ??? #3 0x7f834ab5c884 in ??? #4 0x7f834ab0bafd in ??? #5 0x7f834aaf487e in ??? #6 0x7f834aaf479a in ??? #7 0x7f834ab04186 in ??? #8 0x7f8363af6ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7f83638e9b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7f83638e9b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 167122 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-scalable-gw/07_G0W0_periodic_H2Te_kp_sampling_SCF.inp.out dbt_tas_reserve_blocks_templat 11075 14.2 0.024 0.026 0.070 0.078 dbt_align_index 12564 11.4 0.012 0.012 0.076 0.076 create_qs_kind_set 1 2.0 0.000 0.000 0.071 0.073 read_qs_kind 2 3.0 0.034 0.035 0.071 0.073 reshape_mm_template 1566 15.5 0.050 0.052 0.068 0.070 mp_comm_split_direct 24643 18.0 0.061 0.062 0.067 0.068 compute_V_xc 1 7.0 0.000 0.000 0.068 0.068 power 4856 8.1 0.004 0.004 0.066 0.068 dbcsr_desymmetrize_deep 1421 8.4 0.011 0.012 0.059 0.068 potential_pw2rs 14 10.2 0.000 0.000 0.065 0.065 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:26:11.678 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 167446 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-scalab le-gw cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x78475b626872 in ??? #1 0x78475b625a05 in ??? #2 0x78475b211baf in ??? #3 0x78475b262884 in ??? #4 0x78475b211afd in ??? #5 0x78475b1fa87e in ??? #6 0x78475b1fa79a in ??? #7 0x78475b20a186 in ??? #8 0x7847741fcffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #0 0x7daa4858e872 in ??? #1 0x7daa4858da05 in ??? #2 0x7daa48179baf in ??? #3 0x7daa481ca884 in ??? #4 0x7daa48179afd in ??? #5 0x7daa4816287e in ??? #6 0x7daa4816279a in ??? #7 0x7daa48172186 in ??? #8 0x7daa61164ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x784773fefb25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x784773fefb25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 #9 0x7daa60f57b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7daa60f57b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 167446 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-scalable-gw/08_G0W0_periodic_H2Te_kp_sampling_SCF_FREQ_MAX_FIT_10_eV.inp.out xc_pw_divergence 13 10.2 0.000 0.000 0.184 0.190 build_2c_coulomb_matrix_kp_sma 10240 10.0 0.188 0.188 0.188 0.188 dbm_reserve_blocks 35107 16.7 0.156 0.188 0.156 0.188 dbt_remap 783 11.0 0.070 0.073 0.154 0.165 dbt_tas_reserve_blocks_index 26731 15.9 0.022 0.023 0.136 0.161 mp_cart_create 41036 16.5 0.131 0.135 0.153 0.158 dbt_reshape 4754 11.8 0.091 0.104 0.137 0.155 qs_scf_new_mos_kp 11 5.0 0.000 0.000 0.144 0.149 do_general_diag_kp 11 6.0 0.002 0.002 0.144 0.149 qs_rho_update_rho_low 12 5.0 0.000 0.000 0.143 0.143 calculate_rho_elec 12 6.0 0.004 0.004 0.142 0.143 copy_dbcsr_to_fm 877 8.0 0.005 0.005 0.140 0.142 dbt_tas_mm_1N 2262 15.5 0.001 0.001 0.120 0.142 get_t_3c_int 4021 9.4 0.013 0.015 0.126 0.142 convert_to_new_pgrid 25128 14.9 0.065 0.074 0.117 0.137 dbt_tas_mm_2 2100 16.1 0.002 0.002 0.113 0.130 dbcsr_complete_redistribute 1376 9.4 0.029 0.030 0.122 0.125 dbt_tas_reshape_buffer_obtain 9942 16.5 0.043 0.048 0.105 0.122 dbt_tas_create_new 31958 15.3 0.107 0.121 0.107 0.121 density_rs2pw 12 7.0 0.000 0.000 0.114 0.121 G_occ_vir 25 8.0 0.001 0.001 0.118 0.118 mp_alltoall_z22v 222 14.5 0.096 0.111 0.096 0.111 fm_to_local_tensor 288 9.0 0.003 0.003 0.108 0.109 xc_functional_eval 13 11.2 0.000 0.000 0.097 0.103 pbe_lda_eval 13 12.2 0.097 0.103 0.097 0.103 sum_up_and_integrate 14 8.2 0.000 0.000 0.093 0.099 integrate_v_rspace 14 9.2 0.001 0.001 0.091 0.097 dbt_permute_index 16535 12.2 0.080 0.084 0.089 0.094 dbt_tas_reserve_blocks_templat 11075 14.2 0.026 0.030 0.079 0.092 mp_comm_dup 20455 18.5 0.074 0.077 0.083 0.087 dbt_align_index 12564 11.4 0.013 0.014 0.078 0.083 dos_pdos_ldos 1 5.0 0.000 0.000 0.074 0.081 x_to_yz 120 13.8 0.033 0.039 0.080 0.081 create_qs_kind_set 1 2.0 0.000 0.000 0.073 0.075 read_qs_kind 2 3.0 0.035 0.036 0.073 0.075 parallel_gemm_cfm 1168 8.6 0.001 0.001 0.073 0.074 yz_to_x 102 13.0 0.013 0.014 0.062 0.074 parallel_gemm_cfm_cosma 1168 9.6 0.072 0.073 0.072 0.073 dbcsr_finalize 6333 10.0 0.015 0.017 0.065 0.073 potential_pw2rs 14 10.2 0.000 0.000 0.071 0.072 dbcsr_desymmetrize_deep 1421 8.4 0.012 0.012 0.061 0.072 reshape_mm_template 1566 15.5 0.050 0.051 0.069 0.072 mp_comm_split_direct 24643 18.0 0.061 0.064 0.068 0.071 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:26:19.631 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 167721 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-scalab le-gw cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7fd1ba627872 in ??? #1 0x7fd1ba626a05 in ??? #2 0x7fd1ba212baf in ??? #3 0x7fd1ba263884 in ??? #4 0x7fd1ba212afd in ??? #5 0x7fd1ba1fb87e in ??? #6 0x7fd1ba1fb79a in ??? #7 0x7fd1ba20b186 in ??? #8 0x7fd1d31fdffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7fd1d2ff0b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7fd1d2ff0b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 167721 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-hfx-ri/H2O-hfx-coulomb.inp.out hfx_ri_update_ks_Pmat_KS 423 11.0 0.001 0.001 0.374 0.374 qs_scf_new_mos 47 5.0 0.000 0.000 0.338 0.338 qs_scf_loop_do_ot 47 6.0 0.000 0.000 0.338 0.338 ot_scf_mini 47 7.0 0.000 0.000 0.318 0.318 hfx_ri_update_ks_Pmat_Px3C 423 11.0 0.001 0.001 0.302 0.302 dbcsr_multiply_generic 721 9.9 0.016 0.017 0.296 0.297 mp_sync 11264 13.4 0.145 0.170 0.145 0.170 ot_mini 47 8.0 0.000 0.000 0.153 0.153 fft_wrap_pw1pw2 408 8.9 0.002 0.002 0.135 0.140 dbt_tas_dbm 858 16.0 0.001 0.001 0.139 0.139 make_m2s 1442 10.9 0.009 0.010 0.130 0.130 qs_ot_get_derivative 24 9.0 0.000 0.000 0.128 0.128 qs_rho_update_rho_low 48 5.0 0.000 0.000 0.125 0.125 calculate_rho_elec 48 6.0 0.004 0.004 0.120 0.120 dbt_copy 1477 12.3 0.011 0.012 0.115 0.120 fft_wrap_pw1pw2_50 191 9.9 0.008 0.008 0.110 0.116 qs_ot_get_p 48 8.0 0.000 0.000 0.111 0.112 init_scf_loop 1 4.0 0.000 0.000 0.106 0.106 dbm_multiply 858 18.0 0.091 0.099 0.091 0.099 qs_ot_get_derivative_diag 23 10.0 0.000 0.000 0.097 0.097 fft3d_ps 408 10.9 0.047 0.049 0.093 0.096 density_rs2pw 48 7.0 0.001 0.001 0.091 0.095 prepare_gapw_den 47 8.0 0.000 0.000 0.093 0.093 make_images 1442 11.9 0.020 0.021 0.079 0.083 multiply_cannon 721 10.9 0.033 0.034 0.082 0.082 qs_ot_p2m_diag 47 9.0 0.001 0.001 0.075 0.075 reshape_mm_small 571 16.0 0.035 0.035 0.071 0.072 dbt_tas_create_split 2733 17.1 0.002 0.002 0.071 0.072 dbt_tas_create_split_rows_or_c 2733 18.1 0.007 0.007 0.070 0.070 dbt_crop 1710 14.0 0.035 0.036 0.062 0.065 dbt_tas_mm_2 424 17.0 0.000 0.001 0.062 0.062 mp_sum_l 25926 14.5 0.053 0.060 0.053 0.060 hfx_ri_update_ks_Pmat_copy_2 423 11.0 0.000 0.001 0.058 0.058 create_qs_kind_set 1 2.0 0.000 0.000 0.051 0.053 read_qs_kind 2 3.0 0.024 0.024 0.051 0.053 reshape_mm_compatible 858 16.0 0.009 0.009 0.052 0.052 dbt_tas_mm_3T 424 17.0 0.000 0.000 0.047 0.051 calculate_rho_atom 94 9.0 0.037 0.050 0.037 0.050 dbt_reshape 583 13.8 0.025 0.027 0.045 0.048 dbt_tas_distribution_new 2037 16.1 0.023 0.023 0.045 0.046 hfx_ri_pre_scf_Pmat 1 11.0 0.000 0.000 0.045 0.045 mp_cart_create 5424 17.7 0.039 0.041 0.043 0.045 put_rho0_on_grid 47 9.0 0.004 0.005 0.040 0.041 dbm_reserve_blocks 5622 16.7 0.035 0.040 0.035 0.040 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:26:55.208 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 169217 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-hfx-ri cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x78e7aba22872 in ??? #1 0x78e7aba21a05 in ??? #2 0x78e7ab60dbaf in ??? #3 0x78e7ab65e884 in ??? #4 0x78e7ab60dafd in ??? #5 0x78e7ab5f687e in ??? #6 0x78e7ab5f679a in ??? #7 0x78e7ab606186 in ??? #8 0x78e7c45f8ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x78e7c43ebb25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x78e7c43ebb25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 169217 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-hfx-ri/CH3-ADMM.inp.out add_external_potential 1 2.0 0.000 0.000 0.000 0.000 create_local_fixd_list 1 3.0 0.000 0.000 0.000 0.000 wfi_create 1 3.0 0.000 0.000 0.000 0.000 atom_relint_setup 2 7.0 0.000 0.000 0.000 0.000 fp_env_read 1 2.0 0.000 0.000 0.000 0.000 external_e_potential 1 4.0 0.000 0.000 0.000 0.000 smeagol_control_create 1 3.0 0.000 0.000 0.000 0.000 topology_generate_bend 1 4.0 0.000 0.000 0.000 0.000 rescale_forces 1 2.0 0.000 0.000 0.000 0.000 tddfpt2_control_create 1 3.0 0.000 0.000 0.000 0.000 topology_coordinate_pack_6 1 4.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_14_ 1 4.0 0.000 0.000 0.000 0.000 pw_env_create 1 5.0 0.000 0.000 0.000 0.000 topology_constraint_pack_2 1 4.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_1 1 4.0 0.000 0.000 0.000 0.000 topology_coordinate_pack_5 1 4.0 0.000 0.000 0.000 0.000 topology_generate_molecule_PAR 1 5.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_12_ 1 4.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_3 1 4.0 0.000 0.000 0.000 0.000 compute_matrix_w 1 3.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_13_ 1 4.0 0.000 0.000 0.000 0.000 tddfpt2_control_release 1 2.0 0.000 0.000 0.000 0.000 allocate_qs_energy 1 3.0 0.000 0.000 0.000 0.000 topology_generate_bond_7 1 5.0 0.000 0.000 0.000 0.000 init_harris_env 1 3.0 0.000 0.000 0.000 0.000 topology_coordinate_pack_7b 1 4.0 0.000 0.000 0.000 0.000 topology_coordinate_pack_3 1 4.0 0.000 0.000 0.000 0.000 cp_result_value_copy 1 7.0 0.000 0.000 0.000 0.000 topology_coordinate_pack_4 1 4.0 0.000 0.000 0.000 0.000 cp_result_create 1 2.0 0.000 0.000 0.000 0.000 topology_constraint_pack_3 1 4.0 0.000 0.000 0.000 0.000 topology_constraint_pack_6 1 4.0 0.000 0.000 0.000 0.000 topology_generate_dihe 1 4.0 0.000 0.000 0.000 0.000 topology_constraint_pack_5 1 4.0 0.000 0.000 0.000 0.000 topology_generate_ub 1 4.0 0.000 0.000 0.000 0.000 topology_generate_impr 1 4.0 0.000 0.000 0.000 0.000 topology_coordinate_pack_2 1 4.0 0.000 0.000 0.000 0.000 topology_constraint_pack_4 1 4.0 0.000 0.000 0.000 0.000 excited_state_energy 1 3.0 0.000 0.000 0.000 0.000 check_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 topology_coordinate_pack_10 1 4.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_8 1 4.0 0.000 0.000 0.000 0.000 fp_env_write 1 2.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_1.1 1 4.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:27:09.341 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 169833 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-hfx-ri cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7e20fbfbb872 in ??? #1 0x7e20fbfbaa05 in ??? #2 0x7e20fbba6baf in ??? #3 0x7e20fbbf7884 in ??? #4 0x7e20fbba6afd in ??? #5 0x7e20fbb8f87e in ??? #6 0x7e20fbb8f79a in ??? #7 0x7e20fbb9f186 in ??? #8 0x7e2114b91ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7e2114984b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7e2114984b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 169835 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw/G0W0_H2O_PBE0.inp.out mp2_ri_gpw_compute_in_loop 1 6.0 0.000 0.000 0.071 0.071 mp_alltoall_z22v 241 14.0 0.052 0.068 0.052 0.068 xc_pw_divergence 12 10.0 0.000 0.000 0.058 0.059 powell_optimize 41894 11.0 0.058 0.059 0.058 0.059 calc_screening_functions 1 10.0 0.020 0.021 0.056 0.056 qs_rho_update_rho_low 13 5.0 0.000 0.000 0.054 0.054 calculate_rho_elec 13 6.0 0.002 0.002 0.054 0.054 rpa_ri_compute_en 1 5.0 0.000 0.000 0.053 0.053 dbcsr_multiply_generic 182 8.0 0.004 0.004 0.048 0.053 rpa_num_int 1 6.0 0.000 0.000 0.052 0.052 compute_QP_energies 1 7.0 0.015 0.016 0.047 0.047 x_to_yz 126 13.4 0.015 0.019 0.041 0.045 density_rs2pw 13 7.0 0.000 0.000 0.042 0.042 xc_functional_eval 12 11.0 0.000 0.000 0.041 0.042 pbe_lda_eval 12 12.0 0.041 0.042 0.041 0.042 yz_to_x 115 12.7 0.005 0.006 0.031 0.038 compute_vec_Sigma_x_minus_vxc_ 1 4.0 0.000 0.000 0.037 0.037 sum_up_and_integrate 13 7.8 0.000 0.000 0.035 0.037 integrate_v_rspace 13 8.8 0.000 0.000 0.034 0.036 calc_pair_dist_radii 1 10.0 0.012 0.013 0.035 0.035 create_qs_kind_set 1 2.0 0.000 0.000 0.032 0.032 read_qs_kind 2 3.0 0.016 0.016 0.032 0.032 ps_wavelet_solve 13 8.8 0.023 0.023 0.029 0.029 potential_pw2rs 13 9.8 0.000 0.000 0.028 0.029 qs_scf_new_mos 12 5.0 0.000 0.000 0.028 0.028 contract_B_L 2 7.0 0.000 0.000 0.017 0.023 ao_to_mo_and_store_B_mult_1 42 7.0 0.000 0.000 0.020 0.023 ao_to_mo_and_store_B_mult_gw_1 42 7.0 0.000 0.000 0.020 0.022 pw_gather_p 115 11.7 0.018 0.022 0.018 0.022 parser_read_line 6587 4.0 0.001 0.001 0.020 0.021 parser_read_line_low 11 5.2 0.004 0.007 0.019 0.020 make_m2s 364 9.0 0.001 0.001 0.018 0.020 broadcast_input_information 11 6.2 0.006 0.007 0.015 0.019 multiply_cannon 182 9.0 0.008 0.009 0.017 0.019 copy_dbcsr_to_fm 112 7.6 0.001 0.001 0.018 0.018 pw_scatter_p 126 12.4 0.017 0.018 0.017 0.018 fit_and_continuation_2pole_fit 11221 8.0 0.015 0.017 0.015 0.017 make_images 364 10.0 0.004 0.005 0.015 0.016 mp_cart_create 190 10.8 0.008 0.014 0.008 0.014 dbt_pgrid_create_expert 42 10.8 0.000 0.000 0.007 0.012 transfer_rs2pw 54 7.9 0.000 0.000 0.010 0.011 fft_wrap_pw1pw2_20 26 10.4 0.000 0.000 0.010 0.011 grid_collocate_task_list 13 7.0 0.009 0.011 0.009 0.011 dbcsr_complete_redistribute 125 8.6 0.003 0.003 0.010 0.011 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:27:56.674 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 171256 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-gw cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f0faae72872 in ??? #1 0x7f0faae71a05 in ??? #2 0x7f0faaa5dbaf in ??? #3 0x7f0faaaae884 in ??? #4 0x7f0faaa5dafd in ??? #5 0x7f0faaa4687e in ??? #6 0x7f0faaa4679a in ??? #7 0x7f0faaa56186 in ??? #8 0x7f0fc3a48ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7f0fc383bb25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7f0fc383bb25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 171257 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw/evGW_H2O_PBE_Fermi_level_offset.inp.out dbm_reserve_blocks 6717 15.1 0.088 0.093 0.088 0.093 compute_mat_P_omega_Fourier_tr 130 9.0 0.003 0.003 0.092 0.093 parallel_gemm_fm 938 8.9 0.001 0.001 0.092 0.092 parallel_gemm_fm_cosma 938 9.9 0.091 0.091 0.091 0.091 compute_mat_P_omega_calc_P_t 130 9.0 0.000 0.000 0.087 0.087 dbt_tas_replicate 710 14.6 0.038 0.040 0.083 0.083 dbt_tas_reserve_blocks_index 6007 14.1 0.008 0.008 0.078 0.083 mp_cart_create 8606 14.7 0.071 0.075 0.077 0.081 dbt_tas_distribution_new 5720 13.3 0.049 0.049 0.081 0.081 xc_functional_eval 14 11.0 0.000 0.000 0.077 0.079 pbe_lda_eval 14 12.0 0.077 0.078 0.077 0.078 dbt_create_new 2150 11.1 0.015 0.015 0.076 0.077 sum_up_and_integrate 15 7.9 0.000 0.000 0.073 0.075 yz_to_x 133 12.7 0.014 0.016 0.066 0.074 integrate_v_rspace 15 8.9 0.000 0.000 0.072 0.073 ps_wavelet_solve 15 8.9 0.057 0.060 0.072 0.073 pw_gather_p 133 11.7 0.069 0.071 0.069 0.071 compute_W_cubic_GW 130 7.0 0.002 0.002 0.071 0.071 potential_pw2rs 15 9.9 0.000 0.000 0.065 0.066 dbt_tas_create_split 2706 14.9 0.002 0.002 0.065 0.066 dbcsr_finalize 3807 11.3 0.019 0.019 0.065 0.065 dbcsr_multiply_generic 146 8.8 0.003 0.003 0.065 0.065 dbt_tas_create_split_rows_or_c 2706 15.9 0.007 0.007 0.063 0.064 dbt_reserve_blocks_index 4219 12.7 0.008 0.008 0.062 0.064 dbcsr_complete_redistribute 828 10.2 0.019 0.020 0.062 0.063 dbt_reserve_blocks_index_array 3567 12.1 0.004 0.004 0.061 0.063 dbt_crop 912 12.0 0.038 0.040 0.060 0.063 copy_fm_to_dbcsr 667 9.4 0.002 0.002 0.062 0.062 dbcsr_add_d 3397 10.0 0.002 0.002 0.060 0.061 dbt_pgrid_create_expert 4452 12.4 0.005 0.005 0.057 0.060 dbcsr_add_anytype 3397 11.0 0.012 0.015 0.058 0.060 powell_optimize 42024 11.0 0.059 0.059 0.059 0.059 dbt_destroy 5960 10.8 0.022 0.023 0.055 0.057 calc_screening_functions 1 10.0 0.021 0.021 0.056 0.056 dbt_tas_reshape 710 15.1 0.004 0.005 0.054 0.056 mp_comm_free 13867 13.4 0.053 0.053 0.053 0.053 pw_scatter_p 146 12.4 0.051 0.053 0.051 0.053 compute_mat_dm_global 130 8.0 0.002 0.002 0.049 0.049 trace_sigma_gw 260 9.0 0.009 0.010 0.047 0.047 create_2c_tensor 276 8.1 0.020 0.022 0.045 0.045 compute_vec_Sigma_x_minus_vxc_ 1 4.0 0.000 0.000 0.044 0.044 compute_Greens_function_time 130 9.0 0.001 0.001 0.043 0.043 reshape_mm_compatible 710 14.6 0.008 0.008 0.038 0.038 dbt_tas_mm_2 91 15.2 0.000 0.000 0.038 0.038 ------------------------------------------------------------------------------- The number of warnings for this run is : 17 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:28:06.631 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 171571 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-gw cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x780178443872 in ??? #1 0x780178442a05 in ??? #2 0x78017802ebaf in ??? #3 0x78017807f884 in ??? #4 0x78017802eafd in ??? #5 0x78017801787e in ??? #6 0x78017801779a in ??? #7 0x780178027186 in ??? #8 0x780191019ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x780190e0cb25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x780190e0cb25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 171572 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw/G0W0_H2O_PBE_periodic.inp.out qs_ks_build_kohn_sham_matrix 13 6.8 0.001 0.001 0.173 0.176 qs_ks_update_qs_env 12 5.0 0.000 0.000 0.170 0.173 rebuild_ks_matrix 12 6.0 0.000 0.000 0.170 0.173 multiply_cannon_loop 4075 11.9 0.036 0.036 0.153 0.154 dbcsr_finalize 8250 10.9 0.023 0.024 0.118 0.123 pw_poisson_solve 13 7.8 0.000 0.000 0.113 0.113 compute_QP_energies 3 7.0 0.032 0.035 0.113 0.113 make_images_data 8150 12.9 0.044 0.044 0.112 0.113 calc_screening_functions 1 6.0 0.041 0.041 0.110 0.111 parallel_gemm_fm 263 9.3 0.000 0.000 0.106 0.110 parallel_gemm_fm_cosma 263 10.3 0.106 0.110 0.106 0.110 powell_optimize 78361 7.0 0.106 0.107 0.106 0.107 dbcsr_special_finalize 12057 12.9 0.024 0.024 0.094 0.100 compute_GW_self_energy_deep 120 8.0 0.029 0.030 0.095 0.096 pw_poisson_rebuild 13 8.8 0.000 0.000 0.096 0.096 ps_wavelet_create 1 10.0 0.000 0.000 0.096 0.096 RS_z_slice_distribution 1 11.0 0.095 0.095 0.096 0.096 dbcsr_create_new 40698 12.3 0.059 0.061 0.085 0.088 dbcsr_data_release 665039 11.2 0.085 0.087 0.085 0.087 mp2_ri_gpw_compute_in 1 5.0 0.000 0.000 0.084 0.084 mp2_ri_gpw_compute_in_loop 1 6.0 0.000 0.000 0.082 0.082 hybrid_alltoall_any 12153 12.9 0.038 0.039 0.075 0.078 dbcsr_iterator_seek 495462 10.7 0.062 0.072 0.062 0.072 dbcsr_merge_all 4212 11.9 0.051 0.051 0.069 0.072 rpa_num_int_RPA_matrix_operati 120 7.0 0.004 0.008 0.071 0.072 mp_alltoall_i22 4134 10.9 0.043 0.063 0.043 0.063 calc_pair_dist_radii 1 6.0 0.021 0.021 0.058 0.059 calc_mat_Q 120 8.0 0.000 0.000 0.051 0.056 contract_S_to_Q 120 9.0 0.000 0.001 0.050 0.055 dbcsr_merge_single_wm 7812 14.0 0.034 0.036 0.048 0.054 build_berry_moment_matrix 972 10.0 0.036 0.049 0.037 0.051 calculate_norms 15908 13.0 0.049 0.049 0.049 0.049 fft_wrap_pw1pw2 241 10.0 0.001 0.001 0.049 0.049 make_images_sizes 8150 12.9 0.005 0.006 0.043 0.047 fft_wrap_pw1pw2_50 163 11.3 0.003 0.003 0.044 0.044 dbcsr_destroy 40666 11.1 0.027 0.028 0.042 0.042 mp_alltoall_i44 8150 13.9 0.037 0.042 0.037 0.042 multiply_cannon_multrec 7982 12.9 0.026 0.029 0.038 0.041 create_qs_kind_set 1 2.0 0.000 0.000 0.039 0.040 read_qs_kind 2 3.0 0.016 0.017 0.039 0.040 qs_rho_update_rho_low 13 5.0 0.000 0.000 0.034 0.039 calculate_rho_elec 13 6.0 0.001 0.001 0.034 0.039 dbcsr_data_new 114660 12.7 0.035 0.038 0.035 0.038 setup_buffer_matrices 8150 11.9 0.012 0.012 0.036 0.036 ------------------------------------------------------------------------------- The number of warnings for this run is : 15 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:28:14.782 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 171972 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-gw cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7b07fb8be872 in ??? #1 0x7b07fb8bda05 in ??? #2 0x7b07fb4a9baf in ??? #3 0x7b07fb4fa884 in ??? #4 0x7b07fb4a9afd in ??? #5 0x7b07fb49287e in ??? #6 0x7b07fb49279a in ??? #7 0x7b07fb4a2186 in ??? #8 0x7b0814494ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7b0814287b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7b0814287b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 171973 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-hfx-ri-2/CH-hfx-ri-mo.inp.out integrate_v_rspace 44 12.7 0.001 0.001 0.250 0.254 ot_mini 40 12.0 0.000 0.000 0.240 0.240 prepare_gapw_den 42 11.9 0.000 0.000 0.229 0.236 potential_pw2rs 44 13.7 0.001 0.001 0.221 0.225 mp_alltoall_z22v 660 16.9 0.168 0.213 0.168 0.213 make_m2s 2494 14.8 0.015 0.015 0.209 0.210 hfx_ri_update_ks_mo_MOx3C_L 252 14.9 0.000 0.000 0.200 0.200 hfx_ri_update_ks_mo_MOx3C_R 252 14.9 0.000 0.000 0.200 0.200 hfx_ri_update_ks_mo_copy_1 504 14.9 0.001 0.001 0.200 0.200 hfx_ri_update_forces 2 10.0 0.008 0.008 0.200 0.200 qs_ot_get_derivative 40 13.0 0.000 0.000 0.200 0.200 init_scf_loop 2 8.0 0.000 0.000 0.192 0.192 put_rho0_on_grid 42 12.9 0.015 0.016 0.171 0.178 yz_to_x 422 15.5 0.034 0.037 0.140 0.162 qs_ot_get_p 84 11.9 0.000 0.000 0.155 0.156 pw_gather_p 422 14.5 0.134 0.156 0.134 0.156 dbt_split_blocks_generic 1456 17.4 0.027 0.028 0.150 0.152 transfer_rs2pw 380 12.2 0.002 0.002 0.131 0.145 multiply_cannon 1247 14.8 0.057 0.058 0.140 0.144 hfx_ri_update_ks_mo_RIx3C 252 14.9 0.000 0.000 0.135 0.135 dbt_distribution_new_expert 3971 18.1 0.023 0.023 0.134 0.134 make_images 2494 15.8 0.034 0.035 0.129 0.133 mp_sync 16216 16.8 0.125 0.128 0.125 0.128 qs_ot_get_derivative_diag 32 14.0 0.000 0.001 0.124 0.124 dbt_tas_dbm 1098 19.6 0.001 0.001 0.124 0.124 x_to_yz 238 16.5 0.044 0.048 0.106 0.123 transfer_rs2pw_150 128 13.6 0.070 0.072 0.107 0.122 mp_cart_create 10262 20.9 0.105 0.114 0.112 0.121 reshape_mm_small 740 19.6 0.045 0.045 0.113 0.113 dbm_multiply 1098 21.6 0.104 0.112 0.104 0.112 fft_wrap_pw1pw2_50 128 14.0 0.004 0.004 0.092 0.109 dbt_tas_create_split 3911 20.4 0.003 0.003 0.104 0.105 dbt_tas_create_split_rows_or_c 3911 21.4 0.009 0.010 0.101 0.102 hfx_ri_update_ks_mo_3Cx3C 252 14.9 0.000 0.000 0.101 0.101 grid_collocate_task_list 84 11.0 0.083 0.098 0.083 0.098 dbt_tas_distribution_new 5467 19.5 0.053 0.053 0.095 0.095 qs_ot_p2m_diag 70 13.0 0.001 0.001 0.092 0.092 mp_sum_l 32121 18.2 0.075 0.085 0.075 0.085 dbt_pgrid_create_expert 4031 19.1 0.005 0.005 0.075 0.084 precalc_derivatives 2 11.0 0.028 0.029 0.081 0.081 dbt_create_new 1985 17.6 0.014 0.014 0.076 0.076 transfer_pw2rs 222 14.3 0.001 0.001 0.071 0.075 dbt_reshape 1080 17.2 0.036 0.037 0.072 0.073 ------------------------------------------------------------------------------- The number of warnings for this run is : 4 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:28:39.763 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 172896 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-hfx-ri -2 cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x784318e25872 in ??? #1 0x784318e24a05 in ??? #2 0x784318a10baf in ??? #3 0x784318a61884 in ??? #4 0x784318a10afd in ??? #5 0x7843189f987e in ??? #6 0x7843189f979a in ??? #7 0x784318a09186 in ??? #8 0x7843319fbffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7843317eeb25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7843317eeb25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 172897 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-hfx-ri-2/CH3-b3lyp-ADMM.inp.out hfx_ri_update_ks_Pmat_Px3C 216 14.5 0.000 0.000 0.140 0.140 calculate_rho_elec 48 11.3 0.004 0.004 0.139 0.139 ot_scf_mini 10 11.0 0.000 0.000 0.137 0.137 dbt_copy 1318 14.8 0.010 0.010 0.115 0.118 mp_sync 9733 15.7 0.088 0.112 0.088 0.112 density_rs2pw 48 12.3 0.001 0.001 0.096 0.105 libxc_lsd_eval 12 15.5 0.097 0.097 0.097 0.097 admm_mo_calc_rho_aux 12 11.5 0.000 0.000 0.093 0.093 dbt_tas_dbm 731 18.2 0.001 0.001 0.090 0.090 precalc_derivatives 2 11.0 0.038 0.040 0.086 0.086 reshape_mm_small 576 17.9 0.035 0.035 0.086 0.086 qs_rho_update_rho_low 12 9.1 0.000 0.000 0.083 0.083 xc_pw_divergence 32 13.2 0.000 0.000 0.081 0.082 xc_exc_calc 8 13.0 0.001 0.001 0.074 0.074 make_m2s 790 14.6 0.005 0.005 0.073 0.073 dbm_multiply 731 20.2 0.069 0.071 0.069 0.071 ot_mini 10 12.0 0.000 0.000 0.071 0.071 create_qs_kind_set 1 2.0 0.000 0.000 0.069 0.070 read_qs_kind 2 3.0 0.024 0.025 0.069 0.070 sum_up_and_integrate 8 11.2 0.000 0.000 0.068 0.068 dbt_tas_create_split 2287 19.4 0.002 0.002 0.067 0.068 dbt_tas_create_split_rows_or_c 2287 20.4 0.006 0.006 0.066 0.066 integrate_v_rspace 32 12.2 0.001 0.001 0.066 0.066 mp_sum_l 20348 17.1 0.046 0.062 0.046 0.062 mp_alltoall_z22v 651 18.3 0.057 0.061 0.057 0.061 qs_ot_get_derivative 12 13.0 0.000 0.000 0.059 0.059 x_to_yz 328 17.6 0.027 0.027 0.053 0.056 pbe_lsd_eval 24 15.5 0.056 0.056 0.056 0.056 dbt_reshape 728 15.6 0.027 0.028 0.053 0.053 hfx_ri_pre_scf_Pmat 2 15.0 0.000 0.000 0.052 0.052 make_images 790 15.6 0.012 0.012 0.046 0.048 potential_pw2rs 32 13.2 0.001 0.001 0.044 0.048 multiply_cannon 395 14.6 0.019 0.019 0.046 0.047 dbt_tas_distribution_new 1791 18.4 0.023 0.024 0.047 0.047 parser_read_line 10772 4.0 0.002 0.003 0.044 0.047 reshape_mm_compatible 731 18.2 0.008 0.008 0.046 0.046 grid_collocate_task_list 48 12.3 0.037 0.045 0.037 0.045 parser_read_line_low 16 5.0 0.011 0.020 0.042 0.045 qs_ot_get_p 24 11.7 0.000 0.000 0.044 0.044 mp_cart_create 4560 19.9 0.038 0.041 0.041 0.044 dbt_crop 1308 16.4 0.018 0.019 0.040 0.043 broadcast_input_information 16 6.0 0.009 0.010 0.031 0.042 yz_to_x 323 17.0 0.008 0.008 0.039 0.040 ------------------------------------------------------------------------------- The number of warnings for this run is : 3 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:28:50.553 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 173238 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-hfx-ri -2 cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7b0f295fc872 in ??? #1 0x7b0f295fba05 in ??? #2 0x7b0f291e7baf in ??? #3 0x7b0f29238884 in ??? #4 0x7b0f291e7afd in ??? #5 0x7b0f291d087e in ??? #6 0x7b0f291d079a in ??? #7 0x7b0f291e0186 in ??? #8 0x7b0f421d2ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7b0f41fc5b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7b0f41fc5b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 173239 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-kp-hfx-ri-admm/hBN_gapw_lsd.inp.out contract_pmat_3c 3 10.0 0.017 0.018 0.146 0.146 dbt_split_blocks_generic 994 12.6 0.044 0.050 0.134 0.139 dbt_tas_reserve_blocks_templat 712 13.9 0.003 0.003 0.106 0.130 mp_alltoall_z22v 206 14.7 0.116 0.121 0.116 0.121 potential_pw2rs 12 10.0 0.000 0.000 0.089 0.099 grid_collocate_task_list 14 8.3 0.083 0.095 0.083 0.095 x_to_yz 101 14.0 0.033 0.034 0.090 0.092 dbt_reshape 469 12.6 0.042 0.044 0.090 0.091 xc_functional_eval 6 11.0 0.000 0.000 0.088 0.090 pbe_lsd_eval 6 12.0 0.088 0.090 0.088 0.090 yz_to_x 105 13.4 0.015 0.015 0.074 0.078 qs_scf_new_mos_kp 3 5.0 0.000 0.000 0.077 0.078 do_general_diag_kp 3 6.0 0.001 0.001 0.077 0.078 dbt_split_copyback 497 12.6 0.057 0.065 0.071 0.076 init_scf_run 1 3.0 0.000 0.000 0.076 0.076 scf_env_initial_rho_setup 1 4.0 0.000 0.000 0.076 0.076 ------------------------------------------------------------------------------- The number of warnings for this run is : 3 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:28:40.405 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 172935 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-kp-hfx -ri-admm cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7b90e0a87872 in ??? #1 0x7b90e0a86a05 in ??? #2 0x7b90e0672baf in ??? #3 0x7b90e06c3884 in ??? #4 0x7b90e0672afd in ??? #5 0x7b90e065b87e in ??? #6 0x7b90e065b79a in ??? #7 0x7b90e066b186 in ??? #0 0x79418aff4872 in ??? #1 0x79418aff3a05 in ??? #2 0x79418abdfbaf in ??? #8 0x7b90f965dffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #3 0x7941a3bcacba in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1006 #4 0x7941a39bdb25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #5 0x7941a39bdb25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #9 0x7b90f9450b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7b90f9450b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #6 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #7 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #8 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #9 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #10 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 #11 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #12 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 172936 RUNNING AT affb2bb2c98b = EXIT CODE: 11 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Segmentation fault (signal 11) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-kp-hfx-ri-admm/hBN_gpw_pbe0.inp.out pw_grid_setup_internal 4 7.0 0.001 0.002 0.057 0.058 pw_scatter_p 52 12.9 0.056 0.056 0.056 0.056 get_subgroup_3c_tensors_apc 3 11.0 0.006 0.007 0.055 0.055 parser_read_line_low 24 5.0 0.016 0.029 0.054 0.055 broadcast_input_information 24 6.0 0.013 0.014 0.038 0.052 dbt_distribution_new_expert 1301 13.9 0.007 0.007 0.044 0.045 pw_grid_sort 4 8.0 0.031 0.032 0.042 0.044 contract_pmat_3c 3 10.0 0.005 0.005 0.043 0.043 init_scf_run 1 3.0 0.000 0.000 0.043 0.043 scf_env_initial_rho_setup 1 4.0 0.000 0.000 0.043 0.043 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:28:43.570 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 173067 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-kp-hfx -ri-admm cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7faf76276872 in ??? #1 0x7faf76275a05 in ??? #2 0x7faf75e61baf in ??? #3 0x7faf75eb2884 in ??? #4 0x7faf75e61afd in ??? #5 0x7faf75e4a87e in ??? #6 0x7faf75e4a79a in ??? #7 0x7faf75e5a186 in ??? #8 0x7faf8ee4cffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #0 0x7da1fd435872 in ??? #1 0x7da1fd434a05 in ??? #2 0x7da1fd020baf in ??? #3 0x7da1fd071884 in ??? #4 0x7da1fd020afd in ??? #5 0x7da1fd00987e in ??? #6 0x7da1fd00979a in ??? #7 0x7da1fd019186 in ??? #8 0x7da21600bffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7faf8ec3fb25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7faf8ec3fb25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 #9 0x7da215dfeb25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7da215dfeb25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 173067 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-kp-hfx-ri-admm/LiH_gapw_pbex.inp.out Total number of valence electrons 1.00 Total number of electrons 1.00 Multiplicity not specified S 1.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.425327E-02 -0.439406606350 2 0.390667E-03 -0.439422098796 3 0.189002E-04 -0.439422279437 4 0.602507E-08 -0.439422279912 Energy components [Hartree] Total Energy :: -0.439422279912 Band Energy :: -0.212593045986 Kinetic Energy :: 0.464014108248 Potential Energy :: -0.903436388160 Virial (-V/T) :: 1.947001981407 Core Energy :: -0.495131037421 XC Energy :: -0.245671371443 Coulomb Energy :: 0.301380128952 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.212593 -5.784951 Total Electron Density at R=0: 0.260843 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 4 4.000 1.000 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ KP-HFX_RI_INFO| Number of RI-KP parallel groups: 2 KP-HFX_RI_INFO| RI basis extension radius: 4.267 Ang KP-HFX_RI_INFO| RI basis bump factor and bump radius: 0.850 / 3.627 Ang KP-HFX_RI_INFO| The extended RI bases cover up to 11 unit cells KP-HFX_RI_INFO| Average number of sgf in extended RI bases: 136 KP-HFX_RI_INFO| Consider all image cells within a radius of 8.334 Ang KP-HFX_RI_INFO| Number of image cells considered: 59 cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7b9930aa1872 in ??? #1 0x7b9930aa0a05 in ??? #2 0x7b993068cbaf in ??? #3 0x7b99306dd884 in ??? #4 0x7b993068cafd in ??? #5 0x7b993067587e in ??? #6 0x7b993067579a in ??? #7 0x7b9930685186 in ??? #8 0x7b9949677ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7b994946ab25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7b994946ab25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7f86f in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7f86f in internal_mempool_malloc at /opt/cp2k/src/dbm/dbm_mempool.c:154 #14 0x2c7f86f in dbm_mempool_host_malloc at /opt/cp2k/src/dbm/dbm_mempool.c:170 #15 0x2c7e2d6 in dbm_shard_allocate_promised_blocks at /opt/cp2k/src/dbm/dbm_shard.c:237 #16 0x2c8955e in dbm_reserve_blocks at /opt/cp2k/src/dbm/dbm_matrix.c:356 #17 0x2c7b819 in __dbm_api_MOD_dbm_reserve_blocks at /opt/cp2k/src/dbm/dbm_api.F:615 #18 0x2b59e32 in __dbt_tas_base_MOD_dbt_tas_reserve_blocks_index at /opt/cp2k/src/dbt/tas/dbt_tas_base.F:767 #19 0x2b5aaac in __dbt_tas_base_MOD_dbt_tas_reserve_blocks_template._omp_fn.0 at /opt/cp2k/src/dbt/tas/dbt_tas_base.F:315 #20 0x7b9930870d5d in ??? #21 0x7b99306db946 in ??? #22 0x7b9930761873 in ??? #23 0xffffffffffffffff in ??? =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 173161 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-kp-hfx-ri-admm/LiH_gpw_none.inp.out copy_dbcsr_to_fm 331 6.7 0.002 0.002 0.054 0.055 broadcast_input_information 24 6.0 0.014 0.015 0.041 0.055 write_kpoints_restart 3 5.0 0.000 0.001 0.053 0.053 dbt_create_new 1185 14.5 0.008 0.008 0.049 0.049 dbt_tas_distribution_new 2695 16.0 0.038 0.038 0.045 0.045 dbt_tas_mm_2 99 16.1 0.000 0.000 0.040 0.045 hfx_ri_pre_scf_calc_tensors 1 11.0 0.001 0.001 0.041 0.041 dbcsr_complete_redistribute 412 8.3 0.008 0.008 0.038 0.039 admm_mo_calc_rho_aux_kp 3 8.0 0.000 0.000 0.039 0.039 mp_cart_create 4200 16.3 0.033 0.036 0.036 0.039 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:28:48.640 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 173194 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-kp-hfx -ri-admm cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7dfd145c1872 in ??? #1 0x7dfd145c0a05 in ??? #2 0x7dfd141acbaf in ??? #3 0x7dfd141fd884 in ??? #4 0x7dfd141acafd in ??? #5 0x7dfd1419587e in ??? #6 0x7dfd1419579a in ??? #7 0x7dfd141a5186 in ??? #8 0x7dfd2d197ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #0 0x78c6cff06872 in ??? #1 0x78c6cff05a05 in ??? #2 0x78c6cfaf1baf in ??? #3 0x78c6cfb42884 in ??? #4 0x78c6cfaf1afd in ??? #5 0x78c6cfada87e in ??? #6 0x78c6cfada79a in ??? #7 0x78c6cfaea186 in ??? #8 0x78c6e8adcffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7dfd2cf8ab25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7dfd2cf8ab25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 #9 0x78c6e88cfb25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x78c6e88cfb25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 173194 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-kp-hfx-ri-admm/diamond_admmp.inp.out xc_vxc_pw_create 6 9.0 0.002 0.002 0.102 0.102 dbt_tas_reshape 258 15.1 0.002 0.002 0.095 0.099 dbt_create_new 2608 13.6 0.016 0.016 0.097 0.098 dbt_reserve_blocks_index 5220 14.3 0.007 0.008 0.081 0.097 calculate_rho_elec 7 7.3 0.001 0.001 0.096 0.096 get_ext_2c_int 120 11.0 0.021 0.023 0.087 0.092 dbt_reserve_blocks_index_array 4358 13.6 0.004 0.004 0.077 0.091 mp_cart_create 8253 16.1 0.078 0.084 0.084 0.090 fft3d_ps 105 12.6 0.040 0.043 0.083 0.086 hfx_ri_update_ks_kp_2c 114 10.0 0.001 0.001 0.078 0.084 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:28:53.803 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 173271 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-kp-hfx -ri-admm cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x782537d4c872 in ??? #1 0x782537d4ba05 in ??? #2 0x782537937baf in ??? #3 0x782537988884 in ??? #4 0x782537937afd in ??? #5 0x78253792087e in ??? #6 0x78253792079a in ??? #7 0x782537930186 in ??? #8 0x782550922ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #0 0x7df7e4024872 in ??? #1 0x7df7e4023a05 in ??? #2 0x7df7e3c0fbaf in ??? #3 0x7df7e3c60884 in ??? #4 0x7df7e3c0fafd in ??? #5 0x7df7e3bf887e in ??? #6 0x7df7e3bf879a in ??? #7 0x7df7e3c08186 in ??? #8 0x7df7fcbfaffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x782550715b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x782550715b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 #9 0x7df7fc9edb25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7df7fc9edb25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 173272 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-kp-hfx-ri-admm/diamond_admmq.inp.out calculate_rho_elec 7 7.3 0.001 0.001 0.099 0.100 mp_cart_create 8253 16.1 0.077 0.090 0.083 0.096 get_ext_2c_int 120 11.0 0.022 0.025 0.088 0.096 dbt_reserve_blocks_index 5220 14.3 0.007 0.008 0.077 0.095 dbt_create_new 2608 13.6 0.016 0.016 0.092 0.094 dbt_reserve_blocks_index_array 4358 13.6 0.004 0.004 0.072 0.088 hfx_ri_update_ks_kp_2c 114 10.0 0.001 0.001 0.079 0.088 mp_sum_l 4266 13.4 0.057 0.082 0.057 0.082 dbt_pgrid_create_expert 5234 15.1 0.005 0.006 0.068 0.081 mp_alltoall_z22v 105 14.6 0.047 0.080 0.047 0.080 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:28:58.946 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 173381 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-kp-hfx -ri-admm cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7acfdbdf1872 in ??? #1 0x7acfdbdf0a05 in ??? #2 0x7acfdb9dcbaf in ??? #3 0x7acfdba2d884 in ??? #4 0x7acfdb9dcafd in ??? #5 0x7acfdb9c587e in ??? #6 0x7acfdb9c579a in ??? #7 0x7acfdb9d5186 in ??? #8 0x7acff49c7ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #0 0x7f9f35cf5872 in ??? #1 0x7f9f35cf4a05 in ??? #2 0x7f9f358e0baf in ??? #3 0x7f9f35931884 in ??? #4 0x7f9f358e0afd in ??? #5 0x7f9f358c987e in ??? #6 0x7f9f358c979a in ??? #7 0x7f9f358d9186 in ??? #8 0x7f9f4e8cbffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7acff47bab25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7acff47bab25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 #9 0x7f9f4e6beb25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7f9f4e6beb25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 173382 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-kp-hfx-ri-admm/diamond_admms.inp.out SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ KP-HFX_RI_INFO| Number of RI-KP parallel groups: 2 KP-HFX_RI_INFO| RI basis extension radius: 3.986 Ang KP-HFX_RI_INFO| RI basis bump factor and bump radius: 0.850 / 3.388 Ang KP-HFX_RI_INFO| The extended RI bases cover up to 7 unit cells KP-HFX_RI_INFO| Average number of sgf in extended RI bases: 370 KP-HFX_RI_INFO| Consider all image cells within a radius of 6.231 Ang KP-HFX_RI_INFO| Number of image cells considered: 15 cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f192c6ca872 in ??? #1 0x7f192c6c9a05 in ??? #2 0x7f192c2b5baf in ??? #3 0x7f192c306884 in ??? #4 0x7f192c2b5afd in ??? #5 0x7f192c29e87e in ??? #6 0x7f192c29e79a in ??? #7 0x7f192c2ae186 in ??? #8 0x7f19452a0ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7f1945093b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7f1945093b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7f86f in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7f86f in internal_mempool_malloc at /opt/cp2k/src/dbm/dbm_mempool.c:154 #14 0x2c7f86f in dbm_mempool_host_malloc at /opt/cp2k/src/dbm/dbm_mempool.c:170 #15 0x2c7e2d6 in dbm_shard_allocate_promised_blocks at /opt/cp2k/src/dbm/dbm_shard.c:237 #16 0x2c8955e in dbm_reserve_blocks at /opt/cp2k/src/dbm/dbm_matrix.c:356 #17 0x2c7b819 in __dbm_api_MOD_dbm_reserve_blocks at /opt/cp2k/src/dbm/dbm_api.F:615 #18 0x2b59e32 in __dbt_tas_base_MOD_dbt_tas_reserve_blocks_index at /opt/cp2k/src/dbt/tas/dbt_tas_base.F:767 #19 0x2b5aaac in __dbt_tas_base_MOD_dbt_tas_reserve_blocks_template._omp_fn.0 at /opt/cp2k/src/dbt/tas/dbt_tas_base.F:315 #20 0x7f192c490265 in ??? #21 0x2b5f293 in __dbt_tas_base_MOD_dbt_tas_reserve_blocks_template at /opt/cp2k/src/dbt/tas/dbt_tas_base.F:305 #22 0x2b5f331 in __dbt_tas_base_MOD_dbt_tas_copy at /opt/cp2k/src/dbt/tas/dbt_tas_base.F:270 #23 0x2ad202c in dbt_copy_expert at /opt/cp2k/src/dbt/dbt_methods.F:240 #24 0x2b023a1 in __dbt_methods_MOD_dbt_copy at /opt/cp2k/src/dbt/dbt_methods.F:132 #25 0xd91ea1 in get_subgroup_3c_tensors at /opt/cp2k/src/hfx_ri_kp.F:3382 #26 0xdd13f2 in __hfx_ri_kp_MOD_hfx_ri_update_ks_kp at /opt/cp2k/src/hfx_ri_kp.F:560 #27 0xb834a4 in __hfx_admm_utils_MOD_hfx_ks_matrix_kp at /opt/cp2k/src/hfx_admm_utils.F:1085 #28 0x10225c2 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix at /opt/cp2k/src/qs_ks_methods.F:624 #29 0x10271a1 in rebuild_ks_matrix at /opt/cp2k/src/qs_ks_methods.F:1234 #30 0x10271a1 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /opt/cp2k/src/qs_ks_methods.F:1130 #31 0xcbb7c0 in __qs_scf_MOD_scf_env_do_scf at /opt/cp2k/src/qs_scf.F:493 #32 0xcc8ba3 in __qs_scf_MOD_scf at /opt/cp2k/src/qs_scf.F:244 #33 0xba282b in __qs_energy_MOD_qs_energies at /opt/cp2k/src/qs_energy.F:126 #34 0x1181a42 in __force_env_methods_MOD_force_env_calc_energy_force at /opt/cp2k/src/force_env_methods.F:260 #35 0x6a30a6 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:325 #36 0x6a5e91 in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:928 #37 0x697394 in cp2k at /opt/cp2k/src/start/cp2k.F:379 #38 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 173481 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw2x/Ne-pbc-truncated.inp.out scf_env_do_scf 1 3.0 0.000 0.000 0.977 0.977 scf_env_do_scf_inner_loop 7 4.0 0.000 0.001 0.977 0.977 qs_ks_build_kohn_sham_matrix 8 6.9 0.001 0.001 0.895 0.895 qs_ks_update_qs_env 7 5.0 0.000 0.000 0.849 0.849 rebuild_ks_matrix 7 6.0 0.000 0.000 0.849 0.849 hfx_ks_matrix 8 7.9 0.000 0.000 0.556 0.557 integrate_four_center 8 8.9 0.309 0.428 0.555 0.556 mp_bcast_dm 147 8.7 0.213 0.425 0.213 0.425 qs_energies_properties 1 3.0 0.000 0.000 0.412 0.412 xas_tdp 1 4.0 0.110 0.213 0.412 0.412 fft_wrap_pw1pw2 88 9.2 0.001 0.001 0.214 0.217 fft_wrap_pw1pw2_140 40 9.9 0.012 0.013 0.184 0.190 fft3d_ps 88 11.2 0.087 0.090 0.154 0.154 qs_rho_update_rho_low 8 5.0 0.000 0.000 0.129 0.129 calculate_rho_elec 8 6.0 0.004 0.004 0.127 0.127 density_rs2pw 8 7.0 0.000 0.000 0.110 0.111 xc_functional_eval 128 10.0 0.000 0.000 0.106 0.107 libxc_lda_eval 126 11.1 0.100 0.101 0.100 0.101 GW2X_shift 1 5.0 0.001 0.001 0.099 0.099 qs_vxc_create 8 7.9 0.000 0.000 0.095 0.095 xc_vxc_pw_create 8 8.9 0.004 0.004 0.095 0.095 integrate_four_center_main 8 9.9 0.005 0.007 0.088 0.093 xc_rho_set_and_dset_create 8 9.9 0.000 0.000 0.088 0.090 integrate_four_center_bin 648 10.8 0.083 0.087 0.083 0.087 sum_up_and_integrate 8 7.9 0.000 0.000 0.069 0.071 integrate_v_rspace 8 8.9 0.000 0.000 0.068 0.070 potential_pw2rs 8 9.9 0.000 0.000 0.062 0.063 prepare_gapw_den 8 7.9 0.000 0.000 0.063 0.063 put_rho0_on_grid 8 8.9 0.005 0.007 0.057 0.058 mp_alltoall_z22v 88 13.2 0.050 0.054 0.050 0.054 dbt_total 26 7.1 0.000 0.000 0.041 0.041 dbt_contract 15 8.1 0.000 0.000 0.035 0.036 yz_to_x 48 11.8 0.007 0.007 0.035 0.036 qs_init_subsys 1 2.0 0.001 0.001 0.035 0.035 eri_mme_set_params_from_basis 1 5.0 0.000 0.000 0.034 0.034 eri_mme_set_params 1 6.0 0.033 0.033 0.034 0.034 qs_env_setup 1 3.0 0.000 0.000 0.032 0.033 qs_env_rebuild_pw_env 2 3.5 0.000 0.000 0.032 0.033 pw_env_rebuild 1 5.0 0.000 0.000 0.032 0.033 pw_grid_setup 4 6.0 0.000 0.000 0.031 0.032 pw_grid_setup_internal 4 7.0 0.000 0.000 0.031 0.032 x_to_yz 40 12.7 0.008 0.009 0.029 0.032 dbt_tas_multiply 30 10.6 0.000 0.000 0.030 0.030 dbt_tas_total 30 11.6 0.001 0.001 0.030 0.030 ------------------------------------------------------------------------------- The number of warnings for this run is : 3 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:29:18.423 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 173887 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-gw2x cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7ca83c620872 in ??? #1 0x7ca83c61fa05 in ??? #2 0x7ca83c20bbaf in ??? #3 0x7ca83c25c884 in ??? #4 0x7ca83c20bafd in ??? #5 0x7ca83c1f487e in ??? #6 0x7ca83c1f479a in ??? #7 0x7ca83c204186 in ??? #8 0x7ca8551f6ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7ca854fe9b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7ca854fe9b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 173888 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-gw2x/SiH4-HF-xps_only.inp.out MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.025 2.889 2.890 qs_energies 1 2.0 0.000 0.000 2.551 2.552 scf_env_do_scf 1 3.0 0.000 0.000 2.047 2.047 scf_env_do_scf_inner_loop 11 4.0 0.000 0.001 2.047 2.047 qs_ks_build_kohn_sham_matrix 12 6.9 0.001 0.001 1.949 1.949 qs_ks_update_qs_env 11 5.0 0.000 0.000 1.894 1.894 rebuild_ks_matrix 11 6.0 0.000 0.000 1.894 1.894 hfx_ks_matrix 12 7.9 0.000 0.000 1.619 1.624 integrate_four_center 12 8.9 0.245 0.247 1.618 1.623 powell_optimize 403755 11.0 0.560 0.565 0.560 0.565 calc_screening_functions 1 10.0 0.203 0.207 0.524 0.528 qs_energies_properties 1 3.0 0.000 0.000 0.483 0.483 xas_tdp 1 4.0 0.004 0.006 0.483 0.483 integrate_four_center_main 12 9.9 0.053 0.104 0.374 0.412 calc_pair_dist_radii 1 10.0 0.142 0.145 0.382 0.390 GW2X_shift 3 5.0 0.001 0.001 0.347 0.347 integrate_four_center_bin 594 11.0 0.321 0.333 0.321 0.333 dbt_total 142 7.1 0.001 0.001 0.242 0.242 create_qs_kind_set 1 2.0 0.000 0.000 0.239 0.239 read_qs_kind 2 3.0 0.133 0.133 0.239 0.239 dbt_contract 87 8.1 0.002 0.002 0.202 0.204 fft_wrap_pw1pw2 133 9.2 0.001 0.001 0.184 0.197 dbt_tas_multiply 174 10.6 0.000 0.000 0.180 0.180 dbt_tas_total 174 11.6 0.008 0.008 0.179 0.179 fft_wrap_pw1pw2_140 60 9.9 0.009 0.011 0.151 0.169 GW2X_rcs_iterations 3 6.0 0.002 0.003 0.163 0.163 mp_sync 1068 11.0 0.107 0.158 0.107 0.158 qs_rho_update_rho_low 12 5.0 0.000 0.000 0.136 0.136 fft3d_ps 133 11.2 0.069 0.078 0.130 0.133 calculate_rho_elec 12 6.0 0.004 0.004 0.132 0.132 prepare_gapw_den 12 7.9 0.000 0.000 0.125 0.129 contract_AOs_to_MOs 3 6.0 0.006 0.009 0.117 0.117 parser_read_line 71791 4.0 0.011 0.011 0.106 0.107 density_rs2pw 12 7.0 0.000 0.000 0.091 0.100 parser_read_line_low 74 5.0 0.027 0.049 0.096 0.096 broadcast_input_information 74 6.0 0.022 0.022 0.068 0.091 sum_up_and_integrate 12 7.9 0.000 0.000 0.086 0.090 integrate_v_rspace 12 8.9 0.000 0.000 0.086 0.089 calculate_rho_atom 24 8.9 0.053 0.072 0.053 0.072 qs_init_subsys 1 2.0 0.002 0.002 0.067 0.067 dbt_tas_dbm 174 12.6 0.000 0.000 0.062 0.062 dbt_tas_estimate_result_nze 87 11.1 0.008 0.008 0.062 0.062 potential_pw2rs 12 9.9 0.000 0.000 0.054 0.058 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:29:22.518 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 173942 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-gw2x cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7b2b883e0872 in ??? #1 0x7b2b883dfa05 in ??? #2 0x7b2b87fcbbaf in ??? #3 0x7b2b8801c884 in ??? #4 0x7b2b87fcbafd in ??? #5 0x7b2b87fb487e in ??? #6 0x7b2b87fb479a in ??? #7 0x7b2b87fc4186 in ??? #8 0x7b2ba0fb6ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7b2ba0da9b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7b2ba0da9b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 173943 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-03-19_08-17-24/QS/regtest-mp2-stress/H2O_stress_numdiag_mme.inp.out apply_hfx_ao 7 12.9 0.000 0.000 0.097 0.098 mp2_eri_3c_integrate 9 10.1 0.001 0.002 0.092 0.098 tddft_hfx_matrix 7 13.9 0.000 0.000 0.096 0.097 integrate_set_3c 864 11.1 0.082 0.087 0.091 0.096 mp_alltoall_z22v 705 16.6 0.088 0.096 0.088 0.096 eri_mme_set_params_from_basis 8 9.1 0.000 0.000 0.095 0.095 eri_mme_set_params 8 10.1 0.083 0.084 0.095 0.095 make_images 2042 13.1 0.028 0.028 0.093 0.093 copy_dbcsr_to_fm 495 10.6 0.004 0.004 0.083 0.088 yz_to_x 357 15.2 0.014 0.014 0.072 0.082 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-19 08:30:37.365 ***** ** *** *** ** PROGRAM RAN ON affb2bb2c98b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 176224 **** ** ******* ** PROGRAM STOPPED IN /opt/cp2k/regtesting/local/psmp/TEST- 2025-03-19_08-17-24/QS/regtest-mp2-st ress cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: cp2k.psmp: src/mpid/ch4/src/ch4_init.c:1005: MPID_Free_mem: Assertion `container' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7baac85a2872 in ??? #1 0x7baac85a1a05 in ??? #2 0x7baac818dbaf in ??? #3 0x7baac81de884 in ??? #4 0x7baac818dafd in ??? #5 0x7baac817687e in ??? #6 0x7baac817679a in ??? #7 0x7baac8186186 in ??? #8 0x7baae1178ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #0 0x7a8a9837a872 in ??? #1 0x7a8a98379a05 in ??? #2 0x7a8a97f65baf in ??? #3 0x7a8a97fb6884 in ??? #4 0x7a8a97f65afd in ??? #5 0x7a8a97f4e87e in ??? #6 0x7a8a97f4e79a in ??? #7 0x7a8a97f5e186 in ??? #8 0x7a8ab0f50ffb in MPID_Free_mem at src/mpid/ch4/src/ch4_init.c:1005 #9 0x7baae0f6bb25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7baae0f6bb25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 #9 0x7a8ab0d43b25 in internal_Free_mem at src/binding/c/c_binding.c:70524 #10 0x7a8ab0d43b25 in PMPI_Free_mem at src/binding/c/c_binding.c:70571 #11 0x2c89f18 in dbm_mpi_free_mem at /opt/cp2k/src/dbm/dbm_mpi.c:496 #12 0x2c7faa7 in actual_free at /opt/cp2k/src/dbm/dbm_mempool.c:71 #13 0x2c7faa7 in dbm_mempool_clear at /opt/cp2k/src/dbm/dbm_mempool.c:274 #14 0x2c7efb5 in dbm_library_finalize at /opt/cp2k/src/dbm/dbm_library.c:77 #15 0x134e454 in __f77_interface_MOD_finalize_cp2k at /opt/cp2k/src/f77_interface.F:335 #16 0x695fc2 in cp2k at /opt/cp2k/src/start/cp2k.F:389 #17 0x5bb29e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 176225 RUNNING AT affb2bb2c98b = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=27.22, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=8.43, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=7.11, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=5.57, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=4.34, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=2.76, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 50 Number of WRONG tests 1 Number of CORRECT tests 3277 Total number of tests 3328 Summary: correct: 3277 / 3328; wrong: 1; failed: 50; 13min 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 affb2bb2c98b ---> b823e80eb00f Step 43/44 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 6a14e73355e0 Removing intermediate container 6a14e73355e0 ---> 8b86502e5501 Step 44/44 : ENTRYPOINT [] ---> Running in 8168e89a9394 Removing intermediate container 8168e89a9394 ---> 816cb0948d6f [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built 816cb0948d6f Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-fedora-psmp:master Pushing new image... done. #################### Running Image cp2k-fedora-psmp #################### EndDate: 2025-03-19 08:33:47+00:00