CP2K update check started on merlin-l-001.psi.ch at 2022-12-16 16:43:53+01:00 for rt-Linux-gnu-x86_64-latest-mpich-psmp Fetching origin Fetching submodule exts/dbcsr Fetching submodule exts/dbcsr/tools/build_utils/fypp Fetching submodule tools/prettify/fprettify Fetching submodule exts/dbcsr Fetching submodule exts/dbcsr/tools/build_utils/fypp Fetching submodule tools/prettify/fprettify Already up to date. Fetching origin Fetching submodule exts/dbcsr Fetching submodule exts/dbcsr/tools/build_utils/fypp Fetching submodule tools/prettify/fprettify Fetching submodule exts/dbcsr Fetching submodule exts/dbcsr/tools/build_utils/fypp Fetching submodule tools/prettify/fprettify Fetching origin Fetching submodule exts/dbcsr Fetching submodule exts/dbcsr/tools/build_utils/fypp Fetching submodule tools/prettify/fprettify Fetching submodule exts/dbcsr Fetching submodule exts/dbcsr/tools/build_utils/fypp Fetching submodule tools/prettify/fprettify Already up to date. CP2K source was not changed, but a Linux-gnu-x86_64-psmp regtest run was forced CommitSHA: 399e6db9ee1a21058cc4319e934d6c8fef1bc356 CommitDate: 2022-12-15 CommitTime: 17:57:19 WARNING: (./install_cp2k_toolchain.sh, line 330) No MPI installation detected (ignore this message in Cray Linux Environment or when MPI installation was requested). You have chosen to install the GCC compiler, therefore MPI libraries have to be installed too and the use of the Intel compiler and Intel MPI will be disabled. Compiling with 16 processes for target native. ==================== Installing GCC ==================== gcc-12.2.0.tar.gz: OK Checksum of gcc-12.2.0.tar.gz Ok Installing GCC from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0 gcc is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/bin/gcc g++ is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/bin/g++ gfortran is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/bin/gfortran Step gcc took 890.00 seconds. Step intel took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== OpenBLAS-0.3.21.tar.gz: OK Checksum of OpenBLAS-0.3.21.tar.gz Ok OpenBLAS detected LIBCORE = skylakex OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== cmake-3.24.2-linux-x86_64.sh: OK Checksum of cmake-3.24.2-linux-x86_64.sh Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/cmake-3.24.2 Step cmake took 10.00 seconds. ==================== Installing MPICH ==================== mpich-3.4.3.tar.gz: OK Checksum of mpich-3.4.3.tar.gz Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3 for MPICH device ch4:ucx Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/lib Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/include mpirun is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin/mpirun mpicc is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin/mpicc mpicxx is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin/mpicxx mpif90 is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin/mpif90 Step mpich took 800.00 seconds. ==================== Installing OpenBLAS ==================== OpenBLAS-0.3.21.tar.gz is found Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/openblas-0.3.21 Step openblas took 321.00 seconds. ==================== Installing FFTW ==================== fftw-3.3.10.tar.gz: OK Checksum of fftw-3.3.10.tar.gz Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/fftw-3.3.10 Step fftw took 184.00 seconds. ==================== Installing LIBINT ==================== libint-v2.6.0-cp2k-lmax-5.tgz: OK Checksum of libint-v2.6.0-cp2k-lmax-5.tgz Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5 Step libint took 2052.00 seconds. ==================== Installing LIBXC ==================== libxc-6.0.0.tar.gz: OK Checksum of libxc-6.0.0.tar.gz Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/libxc-6.0.0 patching file src/mgga_xc_b97mv.c Step libxc took 122.00 seconds. ==================== Installing Libxsmm ==================== libxsmm-1.17.tar.gz: OK Checksum of libxsmm-1.17.tar.gz Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/libxsmm-1.17 Step libxsmm took 29.00 seconds. ==================== Installing ScaLAPACK ==================== scalapack-2.2.1.tgz: OK Checksum of scalapack-2.2.1.tgz Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/scalapack-2.2.1 Step scalapack took 77.00 seconds. ==================== Installing COSMA ==================== COSMA-v2.6.2.tar.gz: OK Checksum of COSMA-v2.6.2.tar.gz Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/COSMA-2.6.2 Step cosma took 27.00 seconds. ==================== Installing ELPA ==================== elpa-2022.11.001.rc2.tar.gz: OK Checksum of elpa-2022.11.001.rc2.tar.gz Ok patching file nvcc_wrap Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/elpa-2022.11.001.rc2/cpu Step elpa took 154.00 seconds. ==================== Installing PT-Scotch ==================== scotch_6.0.0.tar.gz: OK Checksum of scotch_6.0.0.tar.gz Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/scotch-6.0.0 Step ptscotch took 27.00 seconds. ==================== Installing SuperLU_DIST ==================== superlu_dist_6.1.0.tar.gz: OK Checksum of superlu_dist_6.1.0.tar.gz Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/superlu_dist-6.1.0 Step superlu took 20.00 seconds. ==================== Installing PEXSI ==================== pexsi_v1.2.0.tar.gz: OK Checksum of pexsi_v1.2.0.tar.gz Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/pexsi-1.2.0 Step pexsi took 72.00 seconds. ==================== Installing QUIP ==================== QUIP-0.9.10.tar.gz: OK Checksum of QUIP-0.9.10.tar.gz Ok fox-b5b69ef9a46837bd944ba5c9bc1cf9d00a6198a7.tar.gz: OK Checksum of fox-b5b69ef9a46837bd944ba5c9bc1cf9d00a6198a7.tar.gz Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/quip-0.9.10 Step quip took 255.00 seconds. ==================== Installing gsl ==================== gsl-2.7.tar.gz: OK Checksum of gsl-2.7.tar.gz Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gsl-2.7 Step gsl took 120.00 seconds. ==================== Installing PLUMED ==================== plumed-src-2.8.0.tgz: OK Checksum of plumed-src-2.8.0.tgz Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/plumed-2.8.0 Step plumed took 303.00 seconds. ==================== Installing hdf5 ==================== hdf5-1.12.0.tar.bz2: OK Checksum of hdf5-1.12.0.tar.bz2 Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/hdf5-1.12.0 Step hdf5 took 214.00 seconds. ==================== Installing libvdwxc ==================== libvdwxc-0.4.0.tar.gz: OK Checksum of libvdwxc-0.4.0.tar.gz Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/libvdwxc-0.4.0 Step libvdwxc took 34.00 seconds. ==================== Installing spglib ==================== spglib-1.16.2.tar.gz: OK Checksum of spglib-1.16.2.tar.gz Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/spglib-1.16.2 Step spglib took 8.00 seconds. ==================== Installing libvori ==================== libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/libvori-220621 Step libvori took 27.00 seconds. ==================== Installing libtorch ==================== libtorch-cxx11-abi-shared-with-deps-1.12.1+cpu.zip: OK Checksum of libtorch-cxx11-abi-shared-with-deps-1.12.1+cpu.zip Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/libtorch-1.12.1 Step libtorch took 10.00 seconds. ==================== Installing spfft ==================== SpFFT-1.0.6.tar.gz: OK Checksum of SpFFT-1.0.6.tar.gz Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/SpFFT-1.0.6 Step spfft took 13.00 seconds. ==================== Installing spla ==================== SpLA-1.5.4.tar.gz: OK Checksum of SpLA-1.5.4.tar.gz Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/SpLA-1.5.4 Step spla took 12.00 seconds. ==================== Installing SIRIUS ==================== SIRIUS-7.3.2.tar.gz: OK Checksum of SIRIUS-7.3.2.tar.gz Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/sirius-7.3.2 Step sirius took 189.00 seconds. Starting batch job rt-Linux-gnu-x86_64-latest-mpich-psmp with the job id 8056862 (merlin) on cluster merlin6 at Fri Dec 16 18:23:50 CET 2022 44 tasks with 1 tasks per core and 2 threads per task have been allocated on 2 nodes Node list: merlin-c-[301-302] WARNING: (./install_cp2k_toolchain.sh, line 330) No MPI installation detected (ignore this message in Cray Linux Environment or when MPI installation was requested). You have chosen to install the GCC compiler, therefore MPI libraries have to be installed too and the use of the Intel compiler and Intel MPI will be disabled. Compiling with 52 processes for target native. ==================== Installing GCC ==================== gcc-12.2.0 is already installed, skipping it. gcc is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/bin/gcc g++ is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/bin/g++ gfortran is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/bin/gfortran Step gcc took 0.00 seconds. Step intel took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== OpenBLAS detected LIBCORE = skylakex OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== cmake-3.24.2 is already installed, skipping it. Step cmake took 0.00 seconds. ==================== Installing MPICH ==================== mpich-3.4.3 is already installed, skipping it. Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/lib Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/include mpirun is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin/mpirun mpicc is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin/mpicc mpicxx is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin/mpicxx mpif90 is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin/mpif90 Step mpich took 0.00 seconds. ==================== Installing OpenBLAS ==================== openblas-0.3.21 is already installed, skipping it. Step openblas took 0.00 seconds. ==================== Installing FFTW ==================== fftw-3.3.10 is already installed, skipping it. Step fftw took 0.00 seconds. ==================== Installing LIBINT ==================== libint-2.6.0 is already installed, skipping it. Step libint took 0.00 seconds. ==================== Installing LIBXC ==================== libxc-6.0.0 is already installed, skipping it. Step libxc took 0.00 seconds. ==================== Installing Libxsmm ==================== libxsmm-1.17 is already installed, skipping it. Step libxsmm took 0.00 seconds. ==================== Installing ScaLAPACK ==================== scalapack-2.2.1 is already installed, skipping it. Step scalapack took 0.00 seconds. ==================== Installing COSMA ==================== COSMA-2.6.2 is already installed, skipping it. Step cosma took 0.00 seconds. ==================== Installing ELPA ==================== elpa-2022.11.001.rc2 is already installed, skipping it. Step elpa took 0.00 seconds. ==================== Installing PT-Scotch ==================== scotch-6.0.0 is already installed, skipping it. Step ptscotch took 0.00 seconds. ==================== Installing SuperLU_DIST ==================== superlu_dist-6.1.0 is already installed, skipping it. Step superlu took 0.00 seconds. ==================== Installing PEXSI ==================== pexsi_dist-1.2.0 is already installed, skipping it. Step pexsi took 0.00 seconds. ==================== Installing QUIP ==================== quip_dist-0.9.10 is already installed, skipping it. Step quip took 0.00 seconds. ==================== Installing gsl ==================== gsl-2.7 is already installed, skipping it. Step gsl took 0.00 seconds. ==================== Installing PLUMED ==================== plumed-2.8.0 is already installed, skipping it. Step plumed took 0.00 seconds. ==================== Installing hdf5 ==================== hdf5-1.12.0 is already installed, skipping it. Step hdf5 took 1.00 seconds. ==================== Installing libvdwxc ==================== libvdwxc-0.4.0 is already installed, skipping it. Step libvdwxc took 0.00 seconds. ==================== Installing spglib ==================== spglib-1.16.2 is already installed, skipping it. Step spglib took 0.00 seconds. ==================== Installing libvori ==================== libvori-220621 is already installed, skipping it. Step libvori took 0.00 seconds. ==================== Installing libtorch ==================== libtorch-1.12.1 is already installed, skipping it. Step libtorch took 0.00 seconds. ==================== Installing spfft ==================== SpFFT-1.0.6 is already installed, skipping it. Step spfft took 0.00 seconds. ==================== Installing spla ==================== SpLA-1.5.4 is already installed, skipping it. Step spla took 0.00 seconds. ==================== Installing SIRIUS ==================== sirius_dist-7.3.2 is already installed, skipping it. Step sirius took 0.00 seconds. Check the output above for error messages and consistency! If everything is OK, you can build a CP2K production binary with make -j ARCH=Linux-gnu-x86_64 VERSION=psmp Alternatively, you can add further checks, e.g. for regression testing, with make -j ARCH=Linux-gnu-x86_64 VERSION=psmp DO_CHECKS=yes or build CP2K only with shared libraries using make -j ARCH=Linux-gnu-x86_64 VERSION=psmp SHARED=yes or build CP2K as a library with make -j ARCH=Linux-gnu-x86_64 VERSION=psmp libcp2k --------------------------- GIT ------------------------------------------ CommitSHA: 399e6db9ee1a21058cc4319e934d6c8fef1bc356 Commmit SHA of submodule in tools/prettify/fprettify: 71781aaaa0cd513e0e25093a3b69fbdd778e8409 Commmit SHA of submodule in exts/dbcsr: e330c82961a1e49f858aa566a81a8257e9ee1265 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 724fb01fc95a183ba9b63747abba1176e9f95463 CommitTime: 2022-12-15 17:57:19 +0100 CommitAuthor: Matthias Krack CommitAuthorEmail: matthias.krack@psi.ch CommitSubject: Initialize logical variables ------------------------- System information ----------------------------- Linux 3.10.0-1160.45.1.el7.x86_64 x86_64 ldd (GNU libc) 2.17 --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 unlimited blocks CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited blocks LOCKS max number of file locks held unlimited unlimited MEMLOCK max locked-in-memory address space unlimited unlimited 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 131072 131072 NPROC max number of processes 3092046 3092046 RSS max resident set size 92274688000 92274688000 pages RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 3092046 3092046 STACK max stack size unlimited unlimited bytes --------------------------- SELinux -------------------------------------- SELinux is installed and is Permissive --------------------------- ARCH-file ------------------------------------ #!/bin/bash # # CP2K (GNU x86_64) arch file for Linux clusters # # Tested with: GNU 12.2.0, MPICH 3.4.3 and OpenMPI 4.1.4, # ScaLAPACK 2.2.1, OpenBLAS 0.3.21, FFTW 3.3.10, LIBINT 2.6.0, # LIBXC 6.0.0, ELPA 2022.11.001.rc2, PLUMED 2.8.0, SPGLIB 1.16.2, # LIBVORI 220621, GSL 2.7, COSMA 2.6.2, SIRIUS 7.3.2, LIBTORCH 1.12.1 # on the Merlin cluster (PSI) # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Optionally, GNU compiler and MPI implementation can be specified as arguments. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (15.12.2022) # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ cd tools/toolchain; \ [[ -z "${mpi_implementation}" ]] && mpi_implementation="mpich"; \ [[ -z "${target_cpu}" ]] && target_cpu="native"; \ if [[ -n "${1}" ]]; then \ module add ${1}; \ if [[ -n "${2}" ]]; then \ module add ${2}; \ module list; \ ./install_cp2k_toolchain.sh --install-all -j${maxtasks} --no-arch-files --target-cpu=${target_cpu} --with-gcc=system --with-${mpi_implementation}=system; \ else \ module list; \ ./install_cp2k_toolchain.sh --install-all -j${maxtasks} --no-arch-files --target-cpu=${target_cpu} --with-gcc=system --with-${mpi_implementation}; \ fi; \ else \ ./install_cp2k_toolchain.sh --install-all -j${maxtasks} --no-arch-files --target-cpu=${target_cpu} --with-gcc --with-${mpi_implementation}; \ fi; \ source ./install/setup; \ cd ../..; \ echo; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K only with shared libraries using"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} SHARED=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no SHARED := no TARGET_CPU := native USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001.rc2 USE_FFTW := 3.3.10 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBTORCH := 1.12.1 USE_LIBVORI := 220621 USE_LIBXC := 6.0.0 USE_LIBXSMM := 1.17 USE_OPENBLAS := 0.3.21 USE_PLUMED := 2.8.0 USE_QUIP := 0.9.10 USE_SCALAPACK := 2.2.1 USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 CC := mpicc FC := mpif90 LD := mpif90 AR := ar -r CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU) DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__HAS_IEEE_EXCEPTIONS DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(SHARED), yes) LD_SHARED := $(FC) -shared CFLAGS += -fPIC LDFLAGS := -Wl,--enable-new-dtags CP2K_LIB := $(PWD)/lib/$(ARCH)/$(ONEVERSION) LDFLAGS += -Wl,-rpath=$(CP2K_LIB) LDFLAGS += -Wl,-rpath=$(CP2K_LIB)/exts/dbcsr endif # Settings for regression testing ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG # CFLAGS_DEBUG := -fsanitize=address CFLAGS_DEBUG := -fsanitize=leak FCFLAGS_DEBUG := -fcheck=bounds,do,recursion,pointer FCFLAGS_DEBUG += -fcheck=all,no-array-temps FCFLAGS_DEBUG += -ffpe-trap=invalid,overflow,zero FCFLAGS_DEBUG += -fimplicit-none FCFLAGS_DEBUG += -finit-derived FCFLAGS_DEBUG += -finit-real=snan FCFLAGS_DEBUG += -finit-integer=-42 FCFLAGS_DEBUG += -finline-matmul-limit=0 WFLAGS := -Werror=aliasing WFLAGS += -Werror=ampersand WFLAGS += -Werror=c-binding-type WFLAGS += -Werror=conversion WFLAGS += -Werror=intrinsic-shadow WFLAGS += -Werror=intrinsics-std WFLAGS += -Werror=line-truncation WFLAGS += -Wrealloc-lhs WFLAGS += -Werror=tabs WFLAGS += -Werror=target-lifetime WFLAGS += -Werror=underflow WFLAGS += -Werror=unused-but-set-variable WFLAGS += -Werror=unused-dummy-argument WFLAGS += -Werror=unused-variable endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(PLUMED_LIB) -L$(PLUMED_LIB) -lplumed -lplumedKernel else LIBS += $(PLUMED_LIB)/libplumed.a endif endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/include/elpa_openmp-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(ELPA_LIB) -L$(ELPA_LIB) -lelpa_openmp else LIBS += $(ELPA_LIB)/libelpa_openmp.a endif endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(LIBVORI_LIB) -L$(LIBVORI_LIB) -lvori else LIBS += $(LIBVORI_LIB)/libvori.a endif endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc else LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2 else LIBS += $(LIBINT_LIB)/libint2.a LIBS += $(LIBINT_LIB)/libint2.a endif endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(SPGLIB_LIB) -L$(SPGLIB_LIB) -lsymspg else LIBS += $(SPGLIB_LIB)/libsymspg.a endif endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(LIBXSMM_LIB) -L$(LIBXSMM_LIB) -lxsmmf -lxsmm else LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius LIBS += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla LIBS += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft LIBS += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc LIBS += -Wl,-rpath=$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5 else LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(COSMA_LIB) -L$(COSMA_LIB) -lcosma_prefixed_pxgemm -lcosma -lcosta_prefixed_scalapack -lcosta else LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a endif endif ifneq ($(USE_FFTW),) USE_FFTW := $(strip $(USE_FFTW)) FFTW_INC := $(INSTALL_PATH)/fftw-$(USE_FFTW)/include FFTW_LIB := $(INSTALL_PATH)/fftw-$(USE_FFTW)/lib CFLAGS += -I$(FFTW_INC) DFLAGS += -D__FFTW3 ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(FFTW_LIB) -L$(FFTW_LIB) -lfftw3_mpi -lfftw3_omp -lfftw3 else LIBS += $(FFTW_LIB)/libfftw3_mpi.a LIBS += $(FFTW_LIB)/libfftw3_omp.a LIBS += $(FFTW_LIB)/libfftw3.a endif endif ifneq ($(USE_SCALAPACK),) SCALAPACK_LIB := $(INSTALL_PATH)/scalapack-$(USE_SCALAPACK)/lib ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(SCALAPACK_LIB) -L$(SCALAPACK_LIB) -lscalapack else LIBS += $(SCALAPACK_LIB)/libscalapack.a endif endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(GSL_LIB) -L$(GSL_LIB) -lgsl else LIBS += $(GSL_LIB)/libgsl.a endif endif ifneq ($(USE_OPENBLAS),) USE_OPENBLAS := $(strip $(USE_OPENBLAS)) OPENBLAS_INC := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include OPENBLAS_LIB := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/lib CFLAGS += -I$(OPENBLAS_INC) ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(OPENBLAS_LIB) -L$(OPENBLAS_LIB) -lopenblas else LIBS += $(OPENBLAS_LIB)/libopenblas.a endif endif ifeq ($(shell [ $(shell ldd --version | head -n 1 | tr -s '.' '\n' | tail -n 1) -ge 27 ] && echo yes), yes) ifneq ($(USE_LIBTORCH),) USE_LIBTORCH := $(strip $(USE_LIBTORCH)) LIBTORCH_INC := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/include LIBTORCH_LIB := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/lib CFLAGS += -I$(LIBTORCH_INC) DFLAGS += -D__LIBTORCH LIBS += -Wl,-rpath=$(LIBTORCH_LIB) -L$(LIBTORCH_LIB) -lc10 -ltorch_cpu -ltorch endif endif CFLAGS += $(DFLAGS) $(CFLAGS_DEBUG) CXXFLAGS := $(CFLAGS) --std=c++14 FCFLAGS := $(CFLAGS) $(FCFLAGS_DEBUG) $(WFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 LDFLAGS += $(FCFLAGS) LIBS += -lz -ldl -lstdc++ # End -------------------------- Build-Tools ----------------------------------- Discovering programs ... =========== FC (psmp) =========== mpif90 --version GNU Fortran (GCC) 12.2.0 Copyright (C) 2022 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) =========== mpicc --version gcc (GCC) 12.2.0 Copyright (C) 2022 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (psmp) =========== ar V GNU ar (GNU Binutils) 2.37 Copyright (C) 2021 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 3.82 Built for x86_64-redhat-linux-gnu Copyright (C) 2010 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 3.6.8 ----------------------- External Modules --------------------------------- Discovering programs ... DBCSR Version: 2.4.1 (2022-08-29) ---------------------------- Modules ------------------------------------- Currently Loaded Modulefiles: 1) binutils/2.37 2) TclTk/8.6.9 3) git/2.33.1 4) cmake/3.23.2 -------------------------- Leak suppressions --------------------------- # Leak suppressions # known leak either related to mpi or scalapack (e.g. showing randomly for Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp) leak:__cp_fm_types_MOD_cp_fm_write_unformatted # leak related to mpi or scalapack triggers sometimes for regtest-kp-2/cc2.inp leak:Cblacs_gridmap leak:blacs_gridmap_ # leaks related to PEXSI leak:PPEXSIDFTDriver # leaks in SuperLU leak:symbfact_distributeMatrix # leak due to compiler bug triggered by combination of OOP and ALLOCATABLE leak:__dbcsr_tensor_types_MOD___copy_dbcsr_tensor_types_Dbcsr_tas_dist_t leak:__dbcsr_tensor_types_MOD___copy_dbcsr_tensor_types_Dbcsr_tas_blk_size_t # MPICH 3.3.2 with GCC 10.3.0 leak:MPIR_Find_local_and_external leak:MPIU_Find_local_and_external # leaks related to SCALAPACK leak:pdpotrf_ # leaks related to COSMA (probably, only the last one is actually needed) leak:cosma::communicator::communicator leak:cosma::cosma_context::register_state leak:cosma::pxgemm leak:cosma::cosma_context >::register_state # leaks related to ELPA leak:cublasCreateFromC # leaks related to PEXSI using GNU 10.3.0 and MPICH 3.3.2 on Merlin leak:MPIR_Dataloop_alloc_and_copy leak:MPIR_Type_contiguous_impl # leaks related to SIRIUS leak:cublasXtDeviceSelect ------------------------------ Make CP2K ------------------------------- make -j 52 ARCH=Linux-gnu-x86_64 VERSION=psmp DO_CHECKS=yes distclean >/shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/make.out 2>&1 make -j 52 ARCH=Linux-gnu-x86_64 VERSION=psmp DO_CHECKS=yes >>/shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/make.out 2>&1 Compilation took 620 seconds make -j 52 ARCH=Linux-gnu-x86_64 VERSION=psmp DO_CHECKS=yes went fine (143 warnings) ----------------------------- CP2K binary ------------------------------ ldd /data/user/krack/rt/gnu-latest-mpich/cp2k/exe/Linux-gnu-x86_64/cp2k.psmp linux-vdso.so.1 => (0x00007ffc211b2000) liblsan.so.0 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/lib64/liblsan.so.0 (0x00002b61975d4000) libz.so.1 => /usr/lib64/libz.so.1 (0x00002b6197b8c000) libdl.so.2 => /usr/lib64/libdl.so.2 (0x00002b6197da2000) libstdc++.so.6 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/lib64/libstdc++.so.6 (0x00002b6197fa6000) libmpifort.so.12 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/lib/libmpifort.so.12 (0x00002b61973d6000) libmpi.so.12 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/lib/libmpi.so.12 (0x00002b61981ca000) libgfortran.so.5 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/lib64/libgfortran.so.5 (0x00002b6198d6a000) libm.so.6 => /usr/lib64/libm.so.6 (0x00002b6199037000) libgomp.so.1 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/lib64/libgomp.so.1 (0x00002b619746e000) libgcc_s.so.1 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/lib64/libgcc_s.so.1 (0x00002b61974b6000) libquadmath.so.0 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/lib64/libquadmath.so.0 (0x00002b61974d7000) libpthread.so.0 => /usr/lib64/libpthread.so.0 (0x00002b6199339000) libc.so.6 => /usr/lib64/libc.so.6 (0x00002b6199555000) /lib64/ld-linux-x86-64.so.2 (0x00002b61973b0000) librt.so.1 => /usr/lib64/librt.so.1 (0x00002b6199923000) libpciaccess.so.0 => /usr/lib64/libpciaccess.so.0 (0x00002b6199b2b000) libOpenCL.so.1 => /usr/lib64/libOpenCL.so.1 (0x00002b6199d35000) libxml2.so.2 => /usr/lib64/libxml2.so.2 (0x00002b6199f54000) libucp.so.0 => /usr/lib64/libucp.so.0 (0x00002b619a2be000) libucs.so.0 => /usr/lib64/libucs.so.0 (0x00002b619a537000) libxpmem.so.0 => /usr/lib64/libxpmem.so.0 (0x00002b619a8a1000) liblzma.so.5 => /usr/lib64/liblzma.so.5 (0x00002b619aaa4000) libuct.so.0 => /usr/lib64/libuct.so.0 (0x00002b619acca000) libnuma.so.1 => /usr/lib64/libnuma.so.1 (0x00002b619aefa000) libucm.so.0 => /usr/lib64/libucm.so.0 (0x00002b619b106000) ------------------------------------------------------------------------ *************************** Testing started **************************** ----------------------------- Settings --------------------------------- MPI ranks: 2 OpenMP threads: 2 GPU devices: 0 Workers: 13 Timeout [s]: 400 Work base dir: /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10 MPI exec: ['srun', '--exclusive', '--cpus-per-task=2'] Keepalive: False Debug: False ARCH: Linux-gnu-x86_64 VERSION: psmp Flags: omp,libint,fftw3,libxc,pexsi,elpa,parallel,mpi3,scalapack,cosma,quip,xsmm,max_contr=4,plumed2,has_ieee_exceptions,spglib,sirius,check_diag,libvori,libbqb,libvdwxc ------------------------------------------------------------------------ Copying test files ... done Skipping TMC/regtest_ana_on_the_fly because its requirements are not satisfied. Launched 330 test directories and 13 worker... >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-stress-numer-laplace H2O_br89_mp2_numer.inp - RUNTIME FAIL ( 5.54 sec) CH3_br89_mp2_numer.inp - RUNTIME FAIL ( 3.98 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-stress-numer-laplace (1 of 330) done in 9.51 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-grad-laplace H2O_br89_mp2.inp - RUNTIME FAIL ( 4.45 sec) CH_br89_mp2.inp - RUNTIME FAIL ( 4.50 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-grad-laplace (2 of 330) done in 8.95 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-stress-numer-meta H2O_tpss_mp2_numer.inp - RUNTIME FAIL ( 4.62 sec) CH3_tpss_mp2_numer.inp - RUNTIME FAIL ( 5.06 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-stress-numer-meta (3 of 330) done in 9.69 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-mp2-grad-2 O2_dyn.inp - RUNTIME FAIL ( 2.99 sec) O2_dyn_mme.inp - RUNTIME FAIL ( 2.49 sec) CH_dyn_screen.inp - RUNTIME FAIL ( 2.63 sec) MOM_MP2_geoopt.inp 8.536864311 WRONG RESULT ( 9.23 sec) H2O_MD_mme.inp - RUNTIME FAIL ( 8.31 sec) O2_dyn_ri-hfx.inp - RUNTIME FAIL ( 4.61 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-mp2-grad-2 (4 of 330) done in 30.25 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-ri-rpa-grad RI_RPA_grad_MP2_H2O.inp - RUNTIME FAIL ( 11.60 sec) RI_RPA_grad_MP2_CH3.inp - RUNTIME FAIL ( 1.73 sec) RI_RPA_grad_MP2_H2O_HF_PBE.inp - RUNTIME FAIL ( 10.02 sec) RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp - RUNTIME FAIL ( 10.99 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-ri-rpa-grad (5 of 330) done in 34.34 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-rpa-cubic-scaling-2 H2O_md.inp - RUNTIME FAIL ( 4.49 sec) H2O_md_periodic.inp - RUNTIME FAIL ( 6.92 sec) H2O_dh_admm.inp - RUNTIME FAIL ( 5.16 sec) H2O_dh_meta.inp - RUNTIME FAIL ( 3.32 sec) H2O_dh_stress.inp - RUNTIME FAIL ( 8.24 sec) CH3_md_admm.inp - RUNTIME FAIL ( 4.83 sec) CH3_md_periodic.inp - RUNTIME FAIL ( 3.25 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-rpa-cubic-scaling-2 (6 of 330) done in 36.20 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-grad-numer-meta H2O_tpss_mp2.inp - RUNTIME FAIL ( 6.50 sec) CH_tpss_mp2.inp - RUNTIME FAIL ( 3.33 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-grad-numer-meta (7 of 330) done in 9.83 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-stress-meta H2O_tpss_mp2_an.inp - RUNTIME FAIL ( 5.22 sec) CH3_tpss_mp2_an.inp - RUNTIME FAIL ( 3.25 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-stress-meta (8 of 330) done in 8.47 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-sos-mp2-grad RI_laplace_MP2_H2O.inp - RUNTIME FAIL ( 9.12 sec) RI_laplace_MP2_H2O_degen.inp - RUNTIME FAIL ( 11.00 sec) RI_laplace_MP2_CH3.inp - RUNTIME FAIL ( 5.57 sec) RI_laplace_MP2_H2O_id.inp - RUNTIME FAIL ( 13.66 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-sos-mp2-grad (9 of 330) done in 39.36 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-loc_powf run.inp - RUNTIME FAIL ( 3.50 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-loc_powf (10 of 330) done in 3.50 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-grad-meta H2O_tpss_mp2.inp - RUNTIME FAIL ( 2.85 sec) CH_tpss_mp2.inp - RUNTIME FAIL ( 3.33 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-grad-meta (11 of 330) done in 6.18 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp - RUNTIME FAIL ( 3.94 sec) CH_pbe_mp2.inp - RUNTIME FAIL ( 4.97 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-grad-numer (12 of 330) done in 8.90 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp - RUNTIME FAIL ( 7.25 sec) CH3_pbe_mp2_an.inp - RUNTIME FAIL ( 4.54 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-stress-numer (13 of 330) done in 11.80 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp - RUNTIME FAIL ( 7.76 sec) CH_grad_admm_numerical.inp - RUNTIME FAIL ( 11.63 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-mp2-admm-stress-numer (14 of 330) done in 19.38 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp -5.8990629 WRONG RESULT ( 12.56 sec) H2O_grad_admm_default.inp - RUNTIME FAIL ( 10.20 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-mp2-admm-grad-numer (15 of 330) done in 22.76 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp - RUNTIME FAIL ( 2.92 sec) H2O_mp2_lr_mme.inp - RUNTIME FAIL ( 6.24 sec) CH_mp2_lr.inp - RUNTIME FAIL ( 5.10 sec) H2O_mp2_lr_Coulomb_metric.inp - RUNTIME FAIL ( 3.43 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-mp2-lr-grad (16 of 330) done in 17.69 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-admm-libxc H2O-BP-PBEX.inp - RUNTIME FAIL ( 3.92 sec) H2O-BP-OPTX.inp - RUNTIME FAIL ( 7.06 sec) H2O-BP-BECKEX.inp - RUNTIME FAIL ( 2.96 sec) H2O-BP-Coul.inp - RUNTIME FAIL ( 8.83 sec) H2O-BP-sr.inp - RUNTIME FAIL ( 3.90 sec) H2O-BP-lr.inp - RUNTIME FAIL ( 7.05 sec) H2O-BP-cl.inp - RUNTIME FAIL ( 8.93 sec) H2O-BP-cl-trunc.inp - RUNTIME FAIL ( 4.43 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-admm-libxc (17 of 330) done in 47.08 sec Got more than 50 errors, aborting... ------------------------------- Errors --------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-stress-numer-laplace/H2O_br89_mp2_numer.inp.out DBCSR| Communication thread load 83 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-12-16 18:34:31.275 ***** ** *** *** ** PROGRAM STARTED ON merlin-c-301.psi.ch ** **** ****** PROGRAM STARTED BY krack ***** ** ** ** ** PROGRAM PROCESS ID 42950 **** ** ******* ** PROGRAM STARTED IN /shared-scratch/krack/rt/Linux-gnu-x8 6_64/latest-mpich-psmp/TEST-Linux-gnu -x86_64-psmp-2022-12-16_18-34-10/QS/r egtest-double-hybrid-stress-numer-lap lace CP2K| version string: CP2K version 2022.1 (Development Version) CP2K| source code revision number: git:399e6db CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm CP2K| a quip xsmm max_contr=4 plumed2 has_ieee_exceptions spglib sir CP2K| rius check_diag libvori libbqb libvdwxc CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Dec 16 18:25:47 CET 2022 CP2K| Program compiled on merlin-c-301.psi.ch CP2K| Program compiled for Linux-gnu-x86_64 CP2K| Data directory path /data/user/krack/rt/gnu-latest-mpich/cp2k/data CP2K| Input file name H2O_br89_mp2_numer.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O_br89_mp2_numer GLOBAL| Run type ENERGY_FORCE GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 2 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) 16M GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:884 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 792055524 792055520 792055524 792055522 MEMORY| MemFree 766866924 762665276 766866924 764766100 MEMORY| Buffers 12 12 12 12 MEMORY| Cached 488552 328176 488552 408364 MEMORY| Slab 607824 600488 607824 604156 MEMORY| SReclaimable 212200 206844 212200 209522 MEMORY| MemLikelyFree 767567688 763200308 767567688 765383998 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.12 ON merlin-c-301 CANCELLED AT 2022-12-16T18:34:33 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-stress-numer-laplace/CH3_br89_mp2_numer.inp.out DBCSR| Communication thread load 83 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-12-16 18:34:35.275 ***** ** *** *** ** PROGRAM STARTED ON merlin-c-301.psi.ch ** **** ****** PROGRAM STARTED BY krack ***** ** ** ** ** PROGRAM PROCESS ID 43242 **** ** ******* ** PROGRAM STARTED IN /shared-scratch/krack/rt/Linux-gnu-x8 6_64/latest-mpich-psmp/TEST-Linux-gnu -x86_64-psmp-2022-12-16_18-34-10/QS/r egtest-double-hybrid-stress-numer-lap lace CP2K| version string: CP2K version 2022.1 (Development Version) CP2K| source code revision number: git:399e6db CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm CP2K| a quip xsmm max_contr=4 plumed2 has_ieee_exceptions spglib sir CP2K| rius check_diag libvori libbqb libvdwxc CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Dec 16 18:25:47 CET 2022 CP2K| Program compiled on merlin-c-301.psi.ch CP2K| Program compiled for Linux-gnu-x86_64 CP2K| Data directory path /data/user/krack/rt/gnu-latest-mpich/cp2k/data CP2K| Input file name CH3_br89_mp2_numer.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name CH3_br89_mp2_numer GLOBAL| Run type ENERGY_FORCE GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 2 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) 16M GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:884 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 792055524 792055520 792055524 792055522 MEMORY| MemFree 766386900 762799484 766386900 764593192 MEMORY| Buffers 12 12 12 12 MEMORY| Cached 484040 319064 484040 401552 MEMORY| Slab 608320 600064 608320 604192 MEMORY| SReclaimable 212200 206804 212200 209502 MEMORY| MemLikelyFree 767083152 763325364 767083152 765204258 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested basis set for element was not found in * * | the basis set files * * O/| * * /| | * * / \ aobasis/basis_set_types.F:1509 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.18 ON merlin-c-301 CANCELLED AT 2022-12-16T18:34:37 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-grad-laplace/H2O_br89_mp2.inp.out DBCSR| Use Communication thread T DBCSR| Communication thread load 83 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-12-16 18:34:39.721 ***** ** *** *** ** PROGRAM STARTED ON merlin-c-301.psi.ch ** **** ****** PROGRAM STARTED BY krack ***** ** ** ** ** PROGRAM PROCESS ID 43421 **** ** ******* ** PROGRAM STARTED IN /shared-scratch/krack/rt/Linux-gnu-x8 6_64/latest-mpich-psmp/TEST-Linux-gnu -x86_64-psmp-2022-12-16_18-34-10/QS/r egtest-double-hybrid-grad-laplace CP2K| version string: CP2K version 2022.1 (Development Version) CP2K| source code revision number: git:399e6db CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm CP2K| a quip xsmm max_contr=4 plumed2 has_ieee_exceptions spglib sir CP2K| rius check_diag libvori libbqb libvdwxc CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Dec 16 18:25:47 CET 2022 CP2K| Program compiled on merlin-c-301.psi.ch CP2K| Program compiled for Linux-gnu-x86_64 CP2K| Data directory path /data/user/krack/rt/gnu-latest-mpich/cp2k/data CP2K| Input file name H2O_br89_mp2.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name HFX_BASIS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O_br89_mp2 GLOBAL| Run type GEO_OPT GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 2 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) 16M GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:884 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 792055524 792055520 792055524 792055522 MEMORY| MemFree 766190744 762756344 766190744 764473544 MEMORY| Buffers 12 12 12 12 MEMORY| Cached 499832 331724 499832 415778 MEMORY| Slab 608324 599732 608324 604028 MEMORY| SReclaimable 212200 206964 212200 209582 MEMORY| MemLikelyFree 766902788 763295044 766902788 765098916 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.23 ON merlin-c-301 CANCELLED AT 2022-12-16T18:34:42 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-grad-laplace/CH_br89_mp2.inp.out DBCSR| Use Communication thread T DBCSR| Communication thread load 83 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-12-16 18:34:44.227 ***** ** *** *** ** PROGRAM STARTED ON merlin-c-301.psi.ch ** **** ****** PROGRAM STARTED BY krack ***** ** ** ** ** PROGRAM PROCESS ID 43652 **** ** ******* ** PROGRAM STARTED IN /shared-scratch/krack/rt/Linux-gnu-x8 6_64/latest-mpich-psmp/TEST-Linux-gnu -x86_64-psmp-2022-12-16_18-34-10/QS/r egtest-double-hybrid-grad-laplace CP2K| version string: CP2K version 2022.1 (Development Version) CP2K| source code revision number: git:399e6db CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm CP2K| a quip xsmm max_contr=4 plumed2 has_ieee_exceptions spglib sir CP2K| rius check_diag libvori libbqb libvdwxc CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Dec 16 18:25:47 CET 2022 CP2K| Program compiled on merlin-c-301.psi.ch CP2K| Program compiled for Linux-gnu-x86_64 CP2K| Data directory path /data/user/krack/rt/gnu-latest-mpich/cp2k/data CP2K| Input file name CH_br89_mp2.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name CH_br89_mp2 GLOBAL| Run type GEO_OPT GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 2 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) 16M GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:884 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 792055524 792055520 792055524 792055522 MEMORY| MemFree 767983780 763507256 767983780 765745518 MEMORY| Buffers 12 12 12 12 MEMORY| Cached 253176 253176 262424 257800 MEMORY| Slab 604708 594780 604708 599744 MEMORY| SReclaimable 207576 202660 207576 205118 MEMORY| MemLikelyFree 768444544 763972352 768444544 766208448 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.29 ON merlin-c-301 CANCELLED AT 2022-12-16T18:34:46 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-stress-numer-meta/H2O_tpss_mp2_numer.inp.out DBCSR| Communication thread load 83 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-12-16 18:34:48.422 ***** ** *** *** ** PROGRAM STARTED ON merlin-c-301.psi.ch ** **** ****** PROGRAM STARTED BY krack ***** ** ** ** ** PROGRAM PROCESS ID 43870 **** ** ******* ** PROGRAM STARTED IN /shared-scratch/krack/rt/Linux-gnu-x8 6_64/latest-mpich-psmp/TEST-Linux-gnu -x86_64-psmp-2022-12-16_18-34-10/QS/r egtest-double-hybrid-stress-numer-met a CP2K| version string: CP2K version 2022.1 (Development Version) CP2K| source code revision number: git:399e6db CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm CP2K| a quip xsmm max_contr=4 plumed2 has_ieee_exceptions spglib sir CP2K| rius check_diag libvori libbqb libvdwxc CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Dec 16 18:25:47 CET 2022 CP2K| Program compiled on merlin-c-301.psi.ch CP2K| Program compiled for Linux-gnu-x86_64 CP2K| Data directory path /data/user/krack/rt/gnu-latest-mpich/cp2k/data CP2K| Input file name H2O_tpss_mp2_numer.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O_tpss_mp2_numer GLOBAL| Run type ENERGY_FORCE GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 2 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) 16M GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:884 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 792055524 792055520 792055524 792055522 MEMORY| MemFree 766209148 762464680 766209148 764336914 MEMORY| Buffers 12 12 12 12 MEMORY| Cached 495320 325412 495320 410366 MEMORY| Slab 605724 597252 605724 601488 MEMORY| SReclaimable 208592 204756 208592 206674 MEMORY| MemLikelyFree 766913072 762994860 766913072 764953966 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.34 ON merlin-c-301 CANCELLED AT 2022-12-16T18:34:51 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-302: task 1: Killed srun: error: merlin-c-301: task 0: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-stress-numer-meta/CH3_tpss_mp2_numer.inp.out DBCSR| Communication thread load 83 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-12-16 18:34:53.958 ***** ** *** *** ** PROGRAM STARTED ON merlin-c-301.psi.ch ** **** ****** PROGRAM STARTED BY krack ***** ** ** ** ** PROGRAM PROCESS ID 44041 **** ** ******* ** PROGRAM STARTED IN /shared-scratch/krack/rt/Linux-gnu-x8 6_64/latest-mpich-psmp/TEST-Linux-gnu -x86_64-psmp-2022-12-16_18-34-10/QS/r egtest-double-hybrid-stress-numer-met a CP2K| version string: CP2K version 2022.1 (Development Version) CP2K| source code revision number: git:399e6db CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm CP2K| a quip xsmm max_contr=4 plumed2 has_ieee_exceptions spglib sir CP2K| rius check_diag libvori libbqb libvdwxc CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Dec 16 18:25:47 CET 2022 CP2K| Program compiled on merlin-c-301.psi.ch CP2K| Program compiled for Linux-gnu-x86_64 CP2K| Data directory path /data/user/krack/rt/gnu-latest-mpich/cp2k/data CP2K| Input file name CH3_tpss_mp2_numer.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name CH3_tpss_mp2_numer GLOBAL| Run type ENERGY_FORCE GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 2 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) 16M GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:884 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 792055524 792055520 792055524 792055522 MEMORY| MemFree 766172940 762425756 766172940 764299348 MEMORY| Buffers 12 12 12 12 MEMORY| Cached 508664 333488 508664 421076 MEMORY| Slab 603956 597252 603956 600604 MEMORY| SReclaimable 207644 204628 207644 206136 MEMORY| MemLikelyFree 766889260 762963884 766889260 764926572 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested basis set for element was not found in * * | the basis set files * * O/| * * /| | * * / \ aobasis/basis_set_types.F:1509 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.37 ON merlin-c-301 CANCELLED AT 2022-12-16T18:34:56 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-mp2-grad-2/O2_dyn.inp.out ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 2 - Shell sets: 6 - Shells: 10 - Primitive Cartesian functions: 10 - Cartesian basis functions: 28 - Spherical basis functions: 26 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF MP2| using RI-MP2-GPW Spin 1 Number of electrons: 7 Number of occupied orbitals: 7 Number of molecular orbitals: 7 Spin 2 Number of electrons: 5 Number of occupied orbitals: 5 Number of molecular orbitals: 5 Number of orbital functions: 26 Number of independent orbital functions: 26 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ The eigenvectors returned by ELPA are not orthonormal Matrix element (1, 1) = 2.825629011545899 The eigenvectors returned by ELPA are not orthonormal The deviation from the expected value 1 is 1.826E+00 Matrix element (14, 1) = .821528016148559 The deviation from the expected value 0 is 8.215E-01 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ ERROR in check_diag: Check of matrix diagonalization failed * * | * * O/| * * /| | * * / \ fm/cp_fm_diag.F:274 * ******************************************************************************* ===== Routine Calling Stack ===== 9 check_diag 8 cp_fm_syevd 7 eigensolver 6 qs_scf_new_mos 5 scf_env_do_scf_inner_loop 4 scf_env_do_scf 3 qs_energies 2 qs_forces 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 slurmstepd: error: *** STEP 8056862.8 ON merlin-c-301 CANCELLED AT 2022-12-16T18:34:31 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-mp2-grad-2/O2_dyn_mme.inp.out ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 2 - Shell sets: 6 - Shells: 10 - Primitive Cartesian functions: 10 - Cartesian basis functions: 28 - Spherical basis functions: 26 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF MP2| using RI-MP2-GPW Spin 1 Number of electrons: 7 Number of occupied orbitals: 7 Number of molecular orbitals: 7 Spin 2 Number of electrons: 5 Number of occupied orbitals: 5 Number of molecular orbitals: 5 Number of orbital functions: 26 Number of independent orbital functions: 26 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ The eigenvectors returned by ELPA are not orthonormal Matrix element (1, 1) = 1.133901457855236 The deviation from the expected value 1 is 1.339E-01 The eigenvectors returned by ELPA are not orthonormal Matrix element (14, 1) = -.001225489316182 The deviation from the expected value 0 is 1.225E-03 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ ERROR in check_diag: Check of matrix diagonalization failed * * | * * O/| * * /| | * * / \ fm/cp_fm_diag.F:274 * ******************************************************************************* ===== Routine Calling Stack ===== 9 check_diag 8 cp_fm_syevd 7 eigensolver 6 qs_scf_new_mos 5 scf_env_do_scf_inner_loop 4 scf_env_do_scf 3 qs_energies 2 qs_forces 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 slurmstepd: error: *** STEP 8056862.13 ON merlin-c-301 CANCELLED AT 2022-12-16T18:34:33 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-mp2-grad-2/CH_dyn_screen.inp.out DBCSR| Use Communication thread T DBCSR| Communication thread load 83 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-12-16 18:34:33.864 ***** ** *** *** ** PROGRAM STARTED ON merlin-c-301.psi.ch ** **** ****** PROGRAM STARTED BY krack ***** ** ** ** ** PROGRAM PROCESS ID 43202 **** ** ******* ** PROGRAM STARTED IN /shared-scratch/krack/rt/Linux-gnu-x8 6_64/latest-mpich-psmp/TEST-Linux-gnu -x86_64-psmp-2022-12-16_18-34-10/QS/r egtest-mp2-grad-2 CP2K| version string: CP2K version 2022.1 (Development Version) CP2K| source code revision number: git:399e6db CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm CP2K| a quip xsmm max_contr=4 plumed2 has_ieee_exceptions spglib sir CP2K| rius check_diag libvori libbqb libvdwxc CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Dec 16 18:25:47 CET 2022 CP2K| Program compiled on merlin-c-301.psi.ch CP2K| Program compiled for Linux-gnu-x86_64 CP2K| Data directory path /data/user/krack/rt/gnu-latest-mpich/cp2k/data CP2K| Input file name CH_dyn_screen.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name CH.xyz GLOBAL| Method name CP2K GLOBAL| Project name CH_dyn_screen GLOBAL| Run type MD GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 2 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) 16M GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:884 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 792055524 792055520 792055524 792055522 MEMORY| MemFree 766386848 762571040 766386848 764478944 MEMORY| Buffers 12 12 12 12 MEMORY| Cached 490056 325060 490056 407558 MEMORY| Slab 607308 600100 607308 603704 MEMORY| SReclaimable 212200 206812 212200 209506 MEMORY| MemLikelyFree 767089116 763102924 767089116 765096020 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested basis set for element was not found in * * | the basis set files * * O/| * * /| | * * / \ aobasis/basis_set_types.F:1509 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.17 ON merlin-c-301 CANCELLED AT 2022-12-16T18:34:36 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-mp2-grad-2/MOM_MP2_geoopt.inp.out Difference too large: 1.61e+00 > 4e-06, ref_value: -13.969926262647746, value: 8.536864310510497. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-mp2-grad-2/H2O_MD_mme.inp.out *** requested without use of a truncated or shortrange potential. This *** *** may lead to unphysical total energies. Use a truncated potential to *** *** avoid possible problems. *** 96 P_Mix/Diag. 0.40E+00 0.0 5.53434730 3.9399994182 -8.41+198 *** WARNING in hfx_types.F:1962 :: Periodic Hartree Fock calculation *** *** requested without use of a truncated or shortrange potential. This *** *** may lead to unphysical total energies. Use a truncated potential to *** *** avoid possible problems. *** 97 P_Mix/Diag. 0.40E+00 0.0 3.32060838 4.2013103127 2.61E-01 *** WARNING in hfx_types.F:1962 :: Periodic Hartree Fock calculation *** *** requested without use of a truncated or shortrange potential. This *** *** may lead to unphysical total energies. Use a truncated potential to *** *** avoid possible problems. *** 98 P_Mix/Diag. 0.40E+00 0.0 1.99236503 4.5197327040 3.18E-01 *** WARNING in hfx_types.F:1962 :: Periodic Hartree Fock calculation *** *** requested without use of a truncated or shortrange potential. This *** *** may lead to unphysical total energies. Use a truncated potential to *** *** avoid possible problems. *** 99 P_Mix/Diag. 0.40E+00 0.0 1.19541902 4.7689750463 2.49E-01 *** WARNING in hfx_types.F:1962 :: Periodic Hartree Fock calculation *** *** requested without use of a truncated or shortrange potential. This *** *** may lead to unphysical total energies. Use a truncated potential to *** *** avoid possible problems. *** 100 P_Mix/Diag. 0.40E+00 0.0 0.71725141 4.9394684585 1.70E-01 Leaving inner SCF loop after reaching 100 steps. Electronic density on regular grids: **************************************** Core density on regular grids: 8.0007013621 0.0007013621 Total charge density on r-space grids:******************** Total charge density g-space grids: ******************** Overlap energy of the core charge distribution: 0.00000005897467 Self energy of the core charge distribution: -44.06755038100893 Core Hamiltonian energy: 24.34687659142956 Hartree energy: 26.97314746439325 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -2.31300527528596 Total energy: 4.93946845850259 *** WARNING in qs_scf.F:601 :: SCF run NOT converged *** !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 4.550650 1.449350 2 H 2 1.723181 -0.723181 3 H 2 1.726170 -0.726170 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 ******** ******** 2 H 2 1.000 ******** ******** 3 H 2 1.000 0.365 0.635 Total Charge ******** !-----------------------------------------------------------------------------! ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ SCF not converged: not possible to run MP2 * * | * * O/| * * /| | * * / \ mp2.F:163 * ******************************************************************************* ===== Routine Calling Stack ===== 4 qs_energies 3 qs_forces 2 qs_mol_dyn_low 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 slurmstepd: error: *** STEP 8056862.32 ON merlin-c-301 CANCELLED AT 2022-12-16T18:34:53 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-mp2-grad-2/O2_dyn_ri-hfx.inp.out ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 2 - Shell sets: 6 - Shells: 10 - Primitive Cartesian functions: 10 - Cartesian basis functions: 28 - Spherical basis functions: 26 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF MP2| using RI-MP2-GPW Spin 1 Number of electrons: 7 Number of occupied orbitals: 7 Number of molecular orbitals: 7 Spin 2 Number of electrons: 5 Number of occupied orbitals: 5 Number of molecular orbitals: 5 Number of orbital functions: 26 Number of independent orbital functions: 26 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ The eigenvectors returned by ELPA are not orthonormal Matrix element (1, 1) = 1.053116283680053 The eigenvectors returned by ELPA are not orthonormal Matrix element (14, 1) = .001055994683778 The deviation from the expected value 0 is 1.056E-03 The deviation from the expected value 1 is 5.312E-02 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ ERROR in check_diag: Check of matrix diagonalization failed * * | * * O/| * * /| | * * / \ fm/cp_fm_diag.F:274 * ******************************************************************************* ===== Routine Calling Stack ===== 9 check_diag 8 cp_fm_syevd 7 eigensolver 6 qs_scf_new_mos 5 scf_env_do_scf_inner_loop 4 scf_env_do_scf 3 qs_energies 2 qs_forces 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 slurmstepd: error: *** STEP 8056862.39 ON merlin-c-301 CANCELLED AT 2022-12-16T18:34:58 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_H2O.inp.out 70 P_Mix/Diag. 0.40E+00 0.0 18.15210035 ******************** -1.87E+23 71 P_Mix/Diag. 0.40E+00 0.0 9.36548017 -9.6950282398 1.87E+23 72 P_Mix/Diag. 0.40E+00 0.0 5.61775724 -12.8765772485 -3.18E+00 73 P_Mix/Diag. 0.40E+00 0.0 3.36548844 -14.4222303921 -1.55E+00 74 P_Mix/Diag. 0.40E+00 0.0 2.01290335 -15.3360345193 -9.14E-01 75 P_Mix/Diag. 0.40E+00 0.0 1.20419136 -15.8954645641 -5.59E-01 76 P_Mix/Diag. 0.40E+00 0.0 3.59767575 1026620.3323944374 1.03E+06 77 P_Mix/Diag. 0.40E+00 0.0 2.10351953 -7.7390081488 -1.03E+06 78 P_Mix/Diag. 0.40E+00 0.0 1.25443780 -11.2211924392 -3.48E+00 79 P_Mix/Diag. 0.40E+00 0.0 0.74634783 -13.3791302029 -2.16E+00 80 P_Mix/Diag. 0.40E+00 0.0 0.44469917 -14.7088442499 -1.33E+00 81 P_Mix/Diag. 0.40E+00 0.0 6.30079662 -15.5206392050 -8.12E-01 82 P_Mix/Diag. 0.40E+00 0.0 2.77836593 -15.3586166092 1.62E-01 83 P_Mix/Diag. 0.40E+00 0.0 1.66764085 -15.9072349051 -5.49E-01 84 P_Mix/Diag. 0.40E+00 0.0 5.71021428 -16.2429974271 -3.36E-01 85 P_Mix/Diag. 0.40E+00 0.0 5.92481296 -5553188.7795186825 -5.55E+06 86 P_Mix/Diag. 0.40E+00 0.0 2.69792147 -6.3713360779 5.55E+06 87 P_Mix/Diag. 0.40E+00 0.0 1.52050709 -10.4057703322 -4.03E+00 88 P_Mix/Diag. 0.40E+00 0.0 1.38152976 ******************** 9.88E+25 89 P_Mix/Diag. 0.40E+00 0.0 0.79563223 -7.8969618646 -9.88E+25 90 P_Mix/Diag. 0.40E+00 0.0 21.78371238 -11.7764975211 -3.88E+00 91 P_Mix/Diag. 0.40E+00 0.0 9.11441857 107320571.7269034386 1.07E+08 92 P_Mix/Diag. 0.40E+00 0.0 5.28002909 -6.3125219385 -1.07E+08 93 P_Mix/Diag. 0.40E+00 0.0 4.56681259 -8.8688362029 -2.56E+00 94 P_Mix/Diag. 0.40E+00 0.0 17.27421050 ******************** 2.46E+30 95 P_Mix/Diag. 0.40E+00 0.0 9.11959097 -8.5856637956 -2.46E+30 96 P_Mix/Diag. 0.40E+00 0.0 5.47242628 -12.0474328018 -3.46E+00 97 P_Mix/Diag. 0.40E+00 0.0 3.28068847 ******************** 1.54E+31 98 P_Mix/Diag. 0.40E+00 0.0 1.81259768 -8.9641424752 -1.54E+31 99 P_Mix/Diag. 0.40E+00 0.0 12.74268542 -11.7444738580 -2.78E+00 100 P_Mix/Diag. 0.40E+00 0.0 2.97579162 ******************** 3.66E+09 Leaving inner SCF loop after reaching 100 steps. Electronic density on regular grids: -8.4950329427 -0.4950329427 Core density on regular grids: 8.0007673325 0.0007673325 Total charge density on r-space grids: -0.4942656102 Total charge density g-space grids: -0.4942656102 Overlap energy of the core charge distribution: 0.00000000076979 Self energy of the core charge distribution: -44.06755038100893 Core Hamiltonian energy: 15.09639345027180 Hartree energy: 3661241546.94224166870117 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -2.66116009839607 Total energy: 3661241515.30992460250854 *** WARNING in qs_scf.F:601 :: SCF run NOT converged *** !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 3.123382 2.876618 2 H 2 2.429690 -1.429690 3 H 2 2.446929 -1.446929 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 5.812 0.188 2 H 2 1.000 1.084 -0.084 3 H 2 1.000 1.100 -0.100 Total Charge 0.004 !-----------------------------------------------------------------------------! ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ SCF not converged: not possible to run MP2 * * | * * O/| * * /| | * * / \ mp2.F:163 * ******************************************************************************* ===== Routine Calling Stack ===== 6 qs_energies 5 qs_forces 4 cp_eval_at 3 geoopt_bfgs 2 cp_geo_opt 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 srun: Job step aborted: Waiting up to 32 seconds for job step to finish. slurmstepd: error: *** STEP 8056862.5 ON merlin-c-301 CANCELLED AT 2022-12-16T18:34:39 *** srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_CH3.inp.out 1 0 2.000 -0.487622 -13.268873 1 1 2.000 -0.173509 -4.721434 Total Electron Density at R=0: 0.000192 Guess for atomic kind: H Electronic structure Total number of core electrons 0.00 Total number of valence electrons 1.00 Total number of electrons 1.00 Multiplicity not specified S 1.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.149078E-02 -0.421768119659 2 0.158985E-03 -0.421770410464 3 0.201232E-07 -0.421770436813 Energy components [Hartree] Total Energy :: -0.421770436813 Band Energy :: -0.187876005204 Kinetic Energy :: 0.476369521487 Potential Energy :: -0.898139958300 Virial (-V/T) :: 1.885385016858 Core Energy :: -0.480186100695 XC Energy :: -0.251990234358 Coulomb Energy :: 0.310405898241 Total Pseudopotential Energy :: -0.973216066998 Local Pseudopotential Energy :: -0.973216066998 Nonlocal Pseudopotential Energy :: 0.000000000000 Confinement :: 0.166604448159 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.187876 -5.112366 Total Electron Density at R=0: 0.222832 Spin 1 Re-scaling the density matrix to get the right number of electrons for spin 1 # Electrons Trace(P) Scaling factor 4 3.505 1.141 Spin 2 Re-scaling the density matrix to get the right number of electrons for spin 2 # Electrons Trace(P) Scaling factor 3 3.505 0.856 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ The eigenvectors returned by ELPA are not orthonormal Matrix element (1, 1) = 1.002299929894949 The deviation from the expected value 1 is 2.300E-03 The eigenvectors returned by ELPA are not orthonormal Matrix element (15, 1) = -.002990070863051 The deviation from the expected value 0 is 2.990E-03 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ ERROR in check_diag: Check of matrix diagonalization failed * * | * * O/| * * /| | * * / \ fm/cp_fm_diag.F:274 * ******************************************************************************* ===== Routine Calling Stack ===== 12 check_diag 11 cp_fm_syevd 10 eigensolver 9 qs_scf_new_mos 8 scf_env_do_scf_inner_loop 7 scf_env_do_scf 6 qs_energies 5 qs_forces 4 cp_eval_at 3 geoopt_bfgs 2 cp_geo_opt 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 slurmstepd: error: *** STEP 8056862.25 ON merlin-c-301 CANCELLED AT 2022-12-16T18:34:41 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_H2O_HF_PBE.inp.out 22 0.0 ************** 23 0.0 ************** 24 0.0 ************** 25 0.0 ************** 26 0.0 ************** 27 0.0 ************** 28 0.0 ************** 29 0.0 ************** 30 0.0 ************** ---------------------------------------- Z-Vector equations NOT converged in 30 steps Total RI-RPA Time= 2.431605 RI-RPA energy = -0.30673454663272 ---------------------------------------- Properties from MP2 density ---------------------------------------- !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.421813 -0.421813 2 H 2 0.789094 0.210906 3 H 2 0.789094 0.210906 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 ******** ******** 2 H 2 1.000 ******** ******** 3 H 2 1.000 ******** ******** Total Charge ******** !-----------------------------------------------------------------------------! Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: Backtrace for this error: Backtrace for this error: #0 0x2b89b63b93ff in ??? #0 0x2b89b63b93ff in ??? #1 0x362cd0f in pbe_lda_calc #1 0x362cd0f in pbe_lda_calc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:667 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:667 #2 0x362cd0f in __xc_pbe_MOD_pbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:377 #2 0x362cd0f in __xc_pbe_MOD_pbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:377 #3 0x2b89b42b9d6d in gomp_thread_start at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/team.c:129 #4 0x2b89b616eea4 in ??? #3 0x2b89b42b1095 in GOMP_parallel at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/parallel.c:178 #4 0x3638dab in __xc_pbe_MOD_pbe_lda_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:369 #5 0x2b89b6481b0c in ??? #6 0xffffffffffffffff in ??? #0 0x2b606f50f3ff in ??? #0 0x2b606f50f3ff in ??? #1 0x362cd0f in pbe_lda_calc #1 0x362cd0f in pbe_lda_calc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:667 #2 0x362cd0f in __xc_pbe_MOD_pbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:377 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:667 #2 0x362cd0f in __xc_pbe_MOD_pbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:377 #3 0x2b606d407095 in GOMP_parallel at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/parallel.c:178 #4 0x3638dab in __xc_pbe_MOD_pbe_lda_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:369 #3 0x2b606d40fd6d in gomp_thread_start at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/team.c:129 #4 0x2b606f2c4ea4 in ??? #5 0x2b606f5d7b0c in ??? #6 0xffffffffffffffff in ??? srun: error: merlin-c-302: task 1: Floating point exception srun: error: merlin-c-301: task 0: Floating point exception Runtime failure with code 136. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp.out 26 0.0 ************** 27 0.0 ************** 28 0.0 ************** 29 0.0 ************** 30 0.0 ************** ---------------------------------------- Z-Vector equations NOT converged in 30 steps Total RI-RPA Time= 2.315334 RI-RPA energy = -0.30595912668114 ---------------------------------------- Properties from MP2 density ---------------------------------------- !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.423946 -0.423946 2 H 2 0.788027 0.211973 3 H 2 0.788027 0.211973 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 ******** ******** 2 H 2 1.000 ******** ******** 3 H 2 1.000 ******** ******** Total Charge ******** !-----------------------------------------------------------------------------! Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: Backtrace for this error: Backtrace for this error: #0 0x2b3f807213ff in ??? #0 0x2b3f807213ff in ??? #1 0x362cd0f in pbe_lda_calc #1 0x362cd0f in pbe_lda_calc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:667 #2 0x362cd0f in __xc_pbe_MOD_pbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:377 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:667 #2 0x362cd0f in __xc_pbe_MOD_pbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:377 #3 0x2b3f7e619095 in GOMP_parallel at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/parallel.c:178 #4 0x3638dab in __xc_pbe_MOD_pbe_lda_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:369 #5 0x35135cc in xc_functional_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_derivatives.F:499 #6 0x35135cc in __xc_derivatives_MOD_xc_functionals_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_derivatives.F:584 #3 0x2b3f7e621d6d in gomp_thread_start at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/team.c:129 #4 0x2b3f804d6ea4 in ??? #5 0x2b3f807e9b0c in ??? #6 0xffffffffffffffff in ??? #0 0x2b95cb8a63ff in ??? #0 0x2b95cb8a63ff in ??? #1 0x362cd0f in pbe_lda_calc #1 0x362cd0f in pbe_lda_calc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:667 #2 0x362cd0f in __xc_pbe_MOD_pbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:377 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:667 #2 0x362cd0f in __xc_pbe_MOD_pbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:377 #3 0x2b95c979e095 in GOMP_parallel at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/parallel.c:178 #4 0x3638dab in __xc_pbe_MOD_pbe_lda_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:369 #3 0x2b95c97a6d6d in gomp_thread_start at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/team.c:129 #4 0x2b95cb65bea4 in ??? #5 0x2b95cb96eb0c in ??? #6 0xffffffffffffffff in ??? srun: error: merlin-c-301: task 0: Floating point exception srun: error: merlin-c-302: task 1: Floating point exception Runtime failure with code 136. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-rpa-cubic-scaling-2/H2O_md.inp.out Electronic structure Total number of core electrons 0.00 Total number of valence electrons 1.00 Total number of electrons 1.00 Multiplicity not specified S 1.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.149078E-02 -0.421768119659 2 0.158985E-03 -0.421770410464 3 0.201232E-07 -0.421770436813 Energy components [Hartree] Total Energy :: -0.421770436813 Band Energy :: -0.187876005204 Kinetic Energy :: 0.476369521487 Potential Energy :: -0.898139958300 Virial (-V/T) :: 1.885385016858 Core Energy :: -0.480186100695 XC Energy :: -0.251990234358 Coulomb Energy :: 0.310405898241 Total Pseudopotential Energy :: -0.973216066998 Local Pseudopotential Energy :: -0.973216066998 Nonlocal Pseudopotential Energy :: 0.000000000000 Confinement :: 0.166604448159 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.187876 -5.112366 Total Electron Density at R=0: 0.222832 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 8 8.000 1.000 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.1 0.40153083 -16.9965575659 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.0 23.29944731 -9.1070621734 7.89E+00 3 P_Mix/Diag. 0.40E+00 0.0 13.97966839 31.3792643679 4.05E+01 Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: Backtrace for this error: Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: Backtrace for this error: #0 0x2b65edea73ff in ??? #0 0x2b65edea73ff in ??? #1 0x362cd0f in pbe_lda_calc #1 0x362cd0f in pbe_lda_calc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:667 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:667 #2 0x362cd0f in __xc_pbe_MOD_pbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:377 #2 0x362cd0f in __xc_pbe_MOD_pbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:377 #3 0x2b65ebda7d6d in gomp_thread_start at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/team.c:129 #4 0x2b65edc5cea4 in ??? #5 0x2b65edf6fb0c in ??? #6 0xffffffffffffffff in ??? srun: error: merlin-c-301: task 0: Floating point exception #0 0x2ba559c343ff in ??? #0 0x2ba559c343ff in ??? #1 0x362cd0f in pbe_lda_calc #1 0x362cd0f in pbe_lda_calc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:667 #2 0x362cd0f in __xc_pbe_MOD_pbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:377 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:667 #2 0x362cd0f in __xc_pbe_MOD_pbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:377 #3 0x2ba557b2c095 in GOMP_parallel at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/parallel.c:178 #3 0x2ba557b34d6d in gomp_thread_start at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/team.c:129 #4 0x2ba5599e9ea4 in ??? #4 0x3638dab in __xc_pbe_MOD_pbe_lda_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:369 #5 0x2ba559cfcb0c in ??? #6 0xffffffffffffffff in ??? srun: error: merlin-c-302: task 1: Floating point exception Runtime failure with code 136. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-rpa-cubic-scaling-2/H2O_md_periodic.inp.out Virial (-V/T) :: 1.885385016858 Core Energy :: -0.480186100695 XC Energy :: -0.251990234358 Coulomb Energy :: 0.310405898241 Total Pseudopotential Energy :: -0.973216066998 Local Pseudopotential Energy :: -0.973216066998 Nonlocal Pseudopotential Energy :: 0.000000000000 Confinement :: 0.166604448159 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.187876 -5.112366 Total Electron Density at R=0: 0.222832 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 8 8.000 1.000 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 340 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 2565665 HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 5.46 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Number of periodic image cells considered: 93 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 499 1 P_Mix/Diag. 0.40E+00 0.7 0.38552311 -17.0223163313 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.1 6.90087483 -17.0821915569 -5.99E-02 Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: Backtrace for this error: Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: Backtrace for this error: #0 0x2b4f827753ff in ??? #0 0x2b4f827753ff in ??? #1 0x362cd0f in pbe_lda_calc #1 0x362cd0f in pbe_lda_calc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:667 #2 0x362cd0f in __xc_pbe_MOD_pbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:377 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:667 #2 0x362cd0f in __xc_pbe_MOD_pbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:377 #3 0x2b4f8066d095 in GOMP_parallel at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/parallel.c:178 #4 0x3638dab in __xc_pbe_MOD_pbe_lda_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:369 #3 0x2b4f80675d6d in gomp_thread_start at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/team.c:129 #4 0x2b4f8252aea4 in ??? #5 0x2b4f8283db0c in ??? #6 0xffffffffffffffff in ??? #0 0x2aae75f5f3ff in ??? #0 0x2aae75f5f3ff in ??? #1 0x362cd0f in pbe_lda_calc #1 0x362cd0f in pbe_lda_calc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:667 #2 0x362cd0f in __xc_pbe_MOD_pbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:377 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:667 #2 0x362cd0f in __xc_pbe_MOD_pbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:377 #3 0x2aae73e57095 in GOMP_parallel at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/parallel.c:178 #4 0x3638dab in __xc_pbe_MOD_pbe_lda_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:369 #3 0x2aae73e5fd6d in gomp_thread_start at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/team.c:129 #4 0x2aae75d14ea4 in ??? #5 0x2aae76027b0c in ??? #6 0xffffffffffffffff in ??? srun: error: merlin-c-302: task 1: Floating point exception srun: error: merlin-c-301: task 0: Floating point exception Runtime failure with code 136. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-rpa-cubic-scaling-2/H2O_dh_admm.inp.out Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 8 8.000 1.000 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 344 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 41301 HFX_MEM_INFO| Number of sph. ERI's calculated: 41301 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 41301 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 8.07 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 496 1 OT DIIS 0.15E+00 0.4 0.51235490 -15.9304500587 -1.59E+01 2 OT DIIS 0.15E+00 0.1 2.2440E+99 -15.8827255940 4.77E-02 Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: Backtrace for this error: Backtrace for this error: #0 0x2afc8600d3ff in ??? #0 0x2afc8600d3ff in ??? #1 0x362cd0f in pbe_lda_calc #1 0x362cd0f in pbe_lda_calc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:667 #2 0x362cd0f in __xc_pbe_MOD_pbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:377 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:667 #2 0x362cd0f in __xc_pbe_MOD_pbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:377 #3 0x2afc83f05095 in GOMP_parallel at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/parallel.c:178 #4 0x3638dab in __xc_pbe_MOD_pbe_lda_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:369 #3 0x2afc83f0dd6d in gomp_thread_start at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/team.c:129 #4 0x2afc85dc2ea4 in ??? #5 0x2afc860d5b0c in ??? #6 0xffffffffffffffff in ??? #5 0x35135cc in xc_functional_eval #0 0x2b3a245723ff in ??? #0 0x2b3a245723ff in ??? #1 0x362cd0f in pbe_lda_calc #1 0x362cd0f in pbe_lda_calc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:667 #2 0x362cd0f in __xc_pbe_MOD_pbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:377 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:667 #2 0x362cd0f in __xc_pbe_MOD_pbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:377 #3 0x2b3a2246a095 in GOMP_parallel at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/parallel.c:178 #4 0x3638dab in __xc_pbe_MOD_pbe_lda_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:369 #3 0x2b3a22472d6d in gomp_thread_start at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/team.c:129 #4 0x2b3a24327ea4 in ??? #5 0x2b3a2463ab0c in ??? #6 0xffffffffffffffff in ??? #5 0x35135cc in xc_functional_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_derivatives.F:499 #6 0x35135cc in __xc_derivatives_MOD_xc_functionals_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_derivatives.F:584 srun: error: merlin-c-302: task 1: Floating point exception srun: error: merlin-c-301: task 0: Floating point exception Runtime failure with code 136. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-rpa-cubic-scaling-2/H2O_dh_meta.inp.out *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 CELL_TOP| Volume [angstrom^3]: 216.000000 CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES CELL_TOP| Periodicity XYZ GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 216.000000 CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000000 CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000000 CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL| Periodicity XYZ CELL_REF| Volume [angstrom^3]: 216.000000 CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES CELL_REF| Periodicity XYZ ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.31 ON merlin-c-301 CANCELLED AT 2022-12-16T18:34:47 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-rpa-cubic-scaling-2/H2O_dh_stress.inp.out 1.1778844215 0.7766830926 MINIMAX_INFO| Number of integration points: 3 MINIMAX_INFO| Minimax params (freq grid, scaled): Weights Abscissas 0.5960362005 0.0660437751 1.9947154233 0.3363948950 14.3135534816 1.7951292318 MINIMAX_INFO| Number of integration points: 3 MINIMAX_INFO| Minimax params (time grid, scaled): Weights Abscissas 0.3654753474 0.1143249086 2.4038676489 1.2581230881 10.2212709689 6.7397855020 MEMORY_INFO| Memory cut: 2 SPARSITY_INFO| Eps filter for M virt/occ tensors: 1.00E-09 SPARSITY_INFO| Eps filter for P matrix: 1.00E-08 SPARSITY_INFO| Minimum tensor block size: 5 RPA_LOW_SCALING_INFO| Info for time point 1 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.4E+04 / 99.431% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 2 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.4E+04 / 99.431% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 3 Execution time (s): 0.0 Occupancy of D occ: 5.3E+02 / 100.000% Occupancy of D virt: 5.3E+02 / 100.000% Occupancy of 3c ints: 4.4E+04 / 99.431% Occupancy of M occ: 4.4E+04 / 100.000% Occupancy of M virt: 4.4E+04 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 1 (gradients) Time: 0.287812 Occupancy of 3c AO derivs: 4.4E+04 / 99.089% Occupancy of 3c RI derivs: 4.4E+04 / 99.089% Occupancy of the Docc * Dvirt * 3c-int tensor 4.4E+04 / 100.000% Occupancy of KBK^T 2c-tensor: 6.9E+03 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 2 (gradients) Time: 0.353576 Occupancy of 3c AO derivs: 4.4E+04 / 99.089% Occupancy of 3c RI derivs: 4.4E+04 / 99.089% Occupancy of the Docc * Dvirt * 3c-int tensor 4.4E+04 / 100.000% Occupancy of KBK^T 2c-tensor: 6.9E+03 / 100.000% Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: Backtrace for this error: #0 0x2b6b821343ff in ??? #1 0x3eacc41 in dbcsr_mm_csr_multiply_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/exts/dbcsr/src/mm/dbcsr_mm_csr.F:276 #2 0x3eacc41 in __dbcsr_mm_csr_MOD_dbcsr_mm_csr_multiply at /data/user/krack/rt/gnu-latest-mpich/cp2k/exts/dbcsr/src/mm/dbcsr_mm_csr.F:174 #3 0x3e6cde4 in sparse_multrec at /data/user/krack/rt/gnu-latest-mpich/cp2k/exts/dbcsr/src/mm/dbcsr_mm_multrec.F:516 #4 0x3e6fa78 in __dbcsr_mm_multrec_MOD_dbcsr_mm_multrec_multiply at /data/user/krack/rt/gnu-latest-mpich/cp2k/exts/dbcsr/src/mm/dbcsr_mm_multrec.F:318 #5 0x3e7132c in __dbcsr_mm_cannon_MOD_multiply_cannon._omp_fn.4 at /data/user/krack/rt/gnu-latest-mpich/cp2k/exts/dbcsr/src/mm/dbcsr_mm_cannon.F:1684 #6 0x2b6b80034d6d in gomp_thread_start at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/team.c:129 #7 0x2b6b81ee9ea4 in ??? #8 0x2b6b821fcb0c in ??? #9 0xffffffffffffffff in ??? #0 0x2b5730bf93ff in ??? #1 0x3eacc41 in dbcsr_mm_csr_multiply_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/exts/dbcsr/src/mm/dbcsr_mm_csr.F:276 #2 0x3eacc41 in __dbcsr_mm_csr_MOD_dbcsr_mm_csr_multiply at /data/user/krack/rt/gnu-latest-mpich/cp2k/exts/dbcsr/src/mm/dbcsr_mm_csr.F:174 #3 0x3e6cde4 in sparse_multrec at /data/user/krack/rt/gnu-latest-mpich/cp2k/exts/dbcsr/src/mm/dbcsr_mm_multrec.F:516 #4 0x3e6fa78 in __dbcsr_mm_multrec_MOD_dbcsr_mm_multrec_multiply at /data/user/krack/rt/gnu-latest-mpich/cp2k/exts/dbcsr/src/mm/dbcsr_mm_multrec.F:318 #5 0x3e7132c in __dbcsr_mm_cannon_MOD_multiply_cannon._omp_fn.4 at /data/user/krack/rt/gnu-latest-mpich/cp2k/exts/dbcsr/src/mm/dbcsr_mm_cannon.F:1684 #6 0x2b572eaf9d6d in gomp_thread_start at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/team.c:129 #7 0x2b57309aeea4 in ??? #8 0x2b5730cc1b0c in ??? #9 0xffffffffffffffff in ??? srun: error: merlin-c-302: task 1: Floating point exception srun: error: merlin-c-301: task 0: Floating point exception Runtime failure with code 136. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-rpa-cubic-scaling-2/CH3_md_admm.inp.out 3 0.201232E-07 -0.421770436813 Energy components [Hartree] Total Energy :: -0.421770436813 Band Energy :: -0.187876005204 Kinetic Energy :: 0.476369521487 Potential Energy :: -0.898139958300 Virial (-V/T) :: 1.885385016858 Core Energy :: -0.480186100695 XC Energy :: -0.251990234358 Coulomb Energy :: 0.310405898241 Total Pseudopotential Energy :: -0.973216066998 Local Pseudopotential Energy :: -0.973216066998 Nonlocal Pseudopotential Energy :: 0.000000000000 Confinement :: 0.166604448159 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.187876 -5.112366 Total Electron Density at R=0: 0.222832 Spin 1 Re-scaling the density matrix to get the right number of electrons for spin 1 # Electrons Trace(P) Scaling factor 4 3.500 1.143 Spin 2 Re-scaling the density matrix to get the right number of electrons for spin 2 # Electrons Trace(P) Scaling factor 3 3.500 0.857 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: Backtrace for this error: Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: Backtrace for this error: #0 0x2b04833953ff in ??? #0 0x2b04833953ff in ??? #1 0x3632e5a in pbe_lsd_calc #1 0x3632e5a in pbe_lsd_calc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:1797 #2 0x3632e5a in __xc_pbe_MOD_pbe_lsd_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:1451 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:1797 #2 0x3632e5a in __xc_pbe_MOD_pbe_lsd_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:1451 #3 0x2b048128d095 in GOMP_parallel at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/parallel.c:178 #4 0x3637c42 in __xc_pbe_MOD_pbe_lsd_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:1439 #3 0x2b0481295d6d in gomp_thread_start at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/team.c:129 #4 0x2b048314aea4 in ??? #5 0x2b048345db0c in ??? #5 0x3513063 in xc_functional_eval #6 0xffffffffffffffff in ??? at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_derivatives.F:497 #0 0x2b9035f943ff in ??? #0 0x2b9035f943ff in ??? #1 0x3632e5a in pbe_lsd_calc #1 0x3632e5a in pbe_lsd_calc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:1797 #2 0x3632e5a in __xc_pbe_MOD_pbe_lsd_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:1451 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:1797 #2 0x3632e5a in __xc_pbe_MOD_pbe_lsd_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:1451 #3 0x2b9033e8c095 in GOMP_parallel at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/parallel.c:178 #4 0x3637c42 in __xc_pbe_MOD_pbe_lsd_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_pbe.F:1439 #5 0x3513063 in xc_functional_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_derivatives.F:497 #6 0x3513063 in __xc_derivatives_MOD_xc_functionals_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_derivatives.F:584 #3 0x2b9033e94d6d in gomp_thread_start at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/team.c:129 #4 0x2b9035d49ea4 in ??? #5 0x2b903605cb0c in ??? #6 0xffffffffffffffff in ??? srun: error: merlin-c-302: task 1: Floating point exception srun: error: merlin-c-301: task 0: Floating point exception Runtime failure with code 136. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-rpa-cubic-scaling-2/CH3_md_periodic.inp.out Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 2.000 -0.487622 -13.268873 1 1 2.000 -0.173509 -4.721434 Total Electron Density at R=0: 0.000192 Guess for atomic kind: H Electronic structure Total number of core electrons 0.00 Total number of valence electrons 1.00 Total number of electrons 1.00 Multiplicity not specified S 1.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.149078E-02 -0.421768119659 2 0.158985E-03 -0.421770410464 3 0.201232E-07 -0.421770436813 Energy components [Hartree] Total Energy :: -0.421770436813 Band Energy :: -0.187876005204 Kinetic Energy :: 0.476369521487 Potential Energy :: -0.898139958300 Virial (-V/T) :: 1.885385016858 Core Energy :: -0.480186100695 XC Energy :: -0.251990234358 Coulomb Energy :: 0.310405898241 Total Pseudopotential Energy :: -0.973216066998 Local Pseudopotential Energy :: -0.973216066998 Nonlocal Pseudopotential Energy :: 0.000000000000 Confinement :: 0.166604448159 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.187876 -5.112366 Total Electron Density at R=0: 0.222832 Spin 1 Re-scaling the density matrix to get the right number of electrons for spin 1 # Electrons Trace(P) Scaling factor 4 3.498 1.143 Spin 2 Re-scaling the density matrix to get the right number of electrons for spin 2 # Electrons Trace(P) Scaling factor 3 3.498 0.858 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ The eigenvectors returned by ELPA are not orthonormal The eigenvectors returned by ELPA are not orthonormal Matrix element (15, 1) = 778734264983327838659356775657680794096768055284751874786340497581695420096634312804074766304414164409845786761700759687751568740077795453336086427956976653844677935565500050158139471488319439765504.000000000000000 The deviation from the expected value 0 is 7.787+197 Matrix element (1, 1) = 1079191398502883457949181495946770763180586223542095853510999006624998562245449507823398472885298218350372867279617744397793517628704038818918320550406184265594689603767948243529870055600127188402176.000000000000000 The deviation from the expected value 1 is 1.079+198 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ ERROR in check_diag: Check of matrix diagonalization failed * * | * * O/| * * /| | * * / \ fm/cp_fm_diag.F:274 * ******************************************************************************* ===== Routine Calling Stack ===== 10 check_diag 9 cp_fm_syevd 8 eigensolver 7 qs_scf_new_mos 6 scf_env_do_scf_inner_loop 5 scf_env_do_scf 4 qs_energies 3 qs_forces 2 qs_mol_dyn_low 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 slurmstepd: error: *** STEP 8056862.44 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:04 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-grad-numer-meta/H2O_tpss_mp2.inp.out DBCSR| Use Communication thread T DBCSR| Communication thread load 83 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-12-16 18:35:00.453 ***** ** *** *** ** PROGRAM STARTED ON merlin-c-301.psi.ch ** **** ****** PROGRAM STARTED BY krack ***** ** ** ** ** PROGRAM PROCESS ID 44231 **** ** ******* ** PROGRAM STARTED IN /shared-scratch/krack/rt/Linux-gnu-x8 6_64/latest-mpich-psmp/TEST-Linux-gnu -x86_64-psmp-2022-12-16_18-34-10/QS/r egtest-double-hybrid-grad-numer-meta CP2K| version string: CP2K version 2022.1 (Development Version) CP2K| source code revision number: git:399e6db CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm CP2K| a quip xsmm max_contr=4 plumed2 has_ieee_exceptions spglib sir CP2K| rius check_diag libvori libbqb libvdwxc CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Dec 16 18:25:47 CET 2022 CP2K| Program compiled on merlin-c-301.psi.ch CP2K| Program compiled for Linux-gnu-x86_64 CP2K| Data directory path /data/user/krack/rt/gnu-latest-mpich/cp2k/data CP2K| Input file name H2O_tpss_mp2.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name HFX_BASIS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O_tpss_mp2 GLOBAL| Run type GEO_OPT GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 2 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) 16M GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:884 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 792055524 792055520 792055524 792055522 MEMORY| MemFree 766348488 762505748 766348488 764427118 MEMORY| Buffers 12 12 12 12 MEMORY| Cached 505556 334308 505556 419932 MEMORY| Slab 641092 627876 641092 634484 MEMORY| SReclaimable 244340 236220 244340 240280 MEMORY| MemLikelyFree 767098396 763076288 767098396 765087342 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.42 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:02 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-grad-numer-meta/CH_tpss_mp2.inp.out DBCSR| Use Communication thread T DBCSR| Communication thread load 83 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-12-16 18:35:03.781 ***** ** *** *** ** PROGRAM STARTED ON merlin-c-301.psi.ch ** **** ****** PROGRAM STARTED BY krack ***** ** ** ** ** PROGRAM PROCESS ID 44348 **** ** ******* ** PROGRAM STARTED IN /shared-scratch/krack/rt/Linux-gnu-x8 6_64/latest-mpich-psmp/TEST-Linux-gnu -x86_64-psmp-2022-12-16_18-34-10/QS/r egtest-double-hybrid-grad-numer-meta CP2K| version string: CP2K version 2022.1 (Development Version) CP2K| source code revision number: git:399e6db CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm CP2K| a quip xsmm max_contr=4 plumed2 has_ieee_exceptions spglib sir CP2K| rius check_diag libvori libbqb libvdwxc CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Dec 16 18:25:47 CET 2022 CP2K| Program compiled on merlin-c-301.psi.ch CP2K| Program compiled for Linux-gnu-x86_64 CP2K| Data directory path /data/user/krack/rt/gnu-latest-mpich/cp2k/data CP2K| Input file name CH_tpss_mp2.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name HFX_BASIS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name CH_tpss_mp2 GLOBAL| Run type GEO_OPT GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 2 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) 16M GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:884 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 792055524 792055520 792055524 792055522 MEMORY| MemFree 766715992 763063680 766715992 764889836 MEMORY| Buffers 12 12 12 12 MEMORY| Cached 504804 335560 504804 420182 MEMORY| Slab 641092 628812 641092 634952 MEMORY| SReclaimable 244340 236956 244340 240648 MEMORY| MemLikelyFree 767465148 763636208 767465148 765550678 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.46 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:06 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-stress-meta/H2O_tpss_mp2_an.inp.out DBCSR| Use Communication thread T DBCSR| Communication thread load 83 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-12-16 18:35:01.274 ***** ** *** *** ** PROGRAM STARTED ON merlin-c-301.psi.ch ** **** ****** PROGRAM STARTED BY krack ***** ** ** ** ** PROGRAM PROCESS ID 44253 **** ** ******* ** PROGRAM STARTED IN /shared-scratch/krack/rt/Linux-gnu-x8 6_64/latest-mpich-psmp/TEST-Linux-gnu -x86_64-psmp-2022-12-16_18-34-10/QS/r egtest-double-hybrid-stress-meta CP2K| version string: CP2K version 2022.1 (Development Version) CP2K| source code revision number: git:399e6db CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm CP2K| a quip xsmm max_contr=4 plumed2 has_ieee_exceptions spglib sir CP2K| rius check_diag libvori libbqb libvdwxc CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Dec 16 18:25:47 CET 2022 CP2K| Program compiled on merlin-c-301.psi.ch CP2K| Program compiled for Linux-gnu-x86_64 CP2K| Data directory path /data/user/krack/rt/gnu-latest-mpich/cp2k/data CP2K| Input file name H2O_tpss_mp2_an.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O_tpss_mp2 GLOBAL| Run type ENERGY_FORCE GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 2 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) 16M GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:884 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 792055524 792055520 792055524 792055522 MEMORY| MemFree 766585004 762952156 766585004 764768580 MEMORY| Buffers 12 12 12 12 MEMORY| Cached 504804 335764 504804 420284 MEMORY| Slab 641092 628780 641092 634936 MEMORY| SReclaimable 244340 236828 244340 240584 MEMORY| MemLikelyFree 767334160 763524760 767334160 765429460 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.43 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:03 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-stress-meta/CH3_tpss_mp2_an.inp.out DBCSR| Use Communication thread T DBCSR| Communication thread load 83 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-12-16 18:35:04.514 ***** ** *** *** ** PROGRAM STARTED ON merlin-c-301.psi.ch ** **** ****** PROGRAM STARTED BY krack ***** ** ** ** ** PROGRAM PROCESS ID 44382 **** ** ******* ** PROGRAM STARTED IN /shared-scratch/krack/rt/Linux-gnu-x8 6_64/latest-mpich-psmp/TEST-Linux-gnu -x86_64-psmp-2022-12-16_18-34-10/QS/r egtest-double-hybrid-stress-meta CP2K| version string: CP2K version 2022.1 (Development Version) CP2K| source code revision number: git:399e6db CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm CP2K| a quip xsmm max_contr=4 plumed2 has_ieee_exceptions spglib sir CP2K| rius check_diag libvori libbqb libvdwxc CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Dec 16 18:25:47 CET 2022 CP2K| Program compiled on merlin-c-301.psi.ch CP2K| Program compiled for Linux-gnu-x86_64 CP2K| Data directory path /data/user/krack/rt/gnu-latest-mpich/cp2k/data CP2K| Input file name CH3_tpss_mp2_an.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name CH3_tpss_mp2 GLOBAL| Run type ENERGY_FORCE GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 2 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) 16M GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:884 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 792055524 792055520 792055524 792055522 MEMORY| MemFree 767482648 762936680 767482648 765209664 MEMORY| Buffers 12 12 12 12 MEMORY| Cached 504052 336088 504052 420070 MEMORY| Slab 641092 629152 641092 635122 MEMORY| SReclaimable 244340 237148 244340 240744 MEMORY| MemLikelyFree 768231052 763509928 768231052 765870490 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested basis set for element was not found in * * | the basis set files * * O/| * * /| | * * / \ aobasis/basis_set_types.F:1509 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.47 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:06 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O.inp.out *** avoid possible problems. *** 96 P_Mix/Diag. 0.40E+00 0.0 7.41668521 -10.7499484347 1.10E+40 *** WARNING in hfx_types.F:1962 :: Periodic Hartree Fock calculation *** *** requested without use of a truncated or shortrange potential. This *** *** may lead to unphysical total energies. Use a truncated potential to *** *** avoid possible problems. *** 97 P_Mix/Diag. 0.40E+00 0.0 4.18222720 -13.3807240709 -2.63E+00 *** WARNING in hfx_types.F:1962 :: Periodic Hartree Fock calculation *** *** requested without use of a truncated or shortrange potential. This *** *** may lead to unphysical total energies. Use a truncated potential to *** *** avoid possible problems. *** 98 P_Mix/Diag. 0.40E+00 0.0 3.02705041 ******************** 9.91E+42 *** WARNING in hfx_types.F:1962 :: Periodic Hartree Fock calculation *** *** requested without use of a truncated or shortrange potential. This *** *** may lead to unphysical total energies. Use a truncated potential to *** *** avoid possible problems. *** 99 P_Mix/Diag. 0.40E+00 0.0 0.94050019 -9.1829677117 -9.91E+42 *** WARNING in hfx_types.F:1962 :: Periodic Hartree Fock calculation *** *** requested without use of a truncated or shortrange potential. This *** *** may lead to unphysical total energies. Use a truncated potential to *** *** avoid possible problems. *** 100 P_Mix/Diag. 0.40E+00 0.0 0.70725013 -12.1970982712 -3.01E+00 Leaving inner SCF loop after reaching 100 steps. Electronic density on regular grids: -8.0013315570 -0.0013315570 Core density on regular grids: 7.9992777578 -0.0007222422 Total charge density on r-space grids: -0.0020537992 Total charge density g-space grids: -0.0020537992 Overlap energy of the core charge distribution: 0.00000000005660 Self energy of the core charge distribution: -44.06755038100893 Core Hamiltonian energy: 16.94076847391262 Hartree energy: 17.96523947027600 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -3.03555583441266 Total energy: -12.19709827117638 *** WARNING in qs_scf.F:601 :: SCF run NOT converged *** !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.071501 -0.071501 2 H 2 0.964250 0.035750 3 H 2 0.964250 0.035750 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.153 -1.153 2 H 2 1.000 0.422 0.578 3 H 2 1.000 0.422 0.578 Total Charge 0.003 !-----------------------------------------------------------------------------! ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ SCF not converged: not possible to run MP2 * * | * * O/| * * /| | * * / \ mp2.F:163 * ******************************************************************************* ===== Routine Calling Stack ===== 6 qs_energies 5 qs_forces 4 cp_eval_at 3 geoopt_bfgs 2 cp_geo_opt 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 slurmstepd: error: *** STEP 8056862.6 ON merlin-c-301 CANCELLED AT 2022-12-16T18:34:37 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-302: task 1: Killed srun: error: merlin-c-301: task 0: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O_degen.inp.out !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 ******** ******** 2 H 2 1.000 ******** ******** 3 H 2 1.000 ******** ******** Total Charge ******** !-----------------------------------------------------------------------------! *** WARNING in hfx_types.F:1962 :: Periodic Hartree Fock calculation *** *** requested without use of a truncated or shortrange potential. This *** *** may lead to unphysical total energies. Use a truncated potential to *** *** avoid possible problems. *** DEBUG:: P*dT ************************************************ DEBUG:: P*dHppl ************************************************ DEBUG:: P*dHppnl ************************************************ DEBUG:: P*dVhxc ************************************************ DEBUG:: core ************************************************ *** WARNING in hfx_types.F:1962 :: Periodic Hartree Fock calculation *** *** requested without use of a truncated or shortrange potential. This *** *** may lead to unphysical total energies. Use a truncated potential to *** *** avoid possible problems. *** DEBUG:: P0*Khxc 0.00000000 0.00000000 0.00000000 HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 7023672 HFX_MEM_INFO| Number of sph. DERIV's calculated: 1072572 HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0 HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 1072572 HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00 DEBUG:: P*hfx 0.00000000 0.00000000 0.00000000 DEBUG:: W*dS ************************************************ ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: ************************** Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: -------- Informations at step = 1 ------------ Optimization Method = BFGS Total Energy = ******************** Real energy change = ******************** Predicted change in energy = -0.0851164124 Scaling factor = 0.0000000000 Step size = 0.3771352905 Trust radius = 0.4724315332 Decrease in energy = NO Used time = 3.595 Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: #0 0x2b0fce9023ff in ??? #1 0xa5c75a in check_converg at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/gopt_f_methods.F:554 #2 0xa60b76 in __gopt_f_methods_MOD_gopt_f_io at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/gopt_f_methods.F:329 #3 0xa20a38 in __bfgs_optimizer_MOD_geoopt_bfgs at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/bfgs_optimizer.F:415 #4 0x9dcf54 in __geo_opt_MOD_cp_geo_opt at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/geo_opt.F:91 #5 0x917331 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:366 #6 0x91a1fc in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #7 0x913db0 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:379 #8 0x55ce28 in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #0 0x2b51a3a813ff in ??? #1 0xa5c75a in check_converg at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/gopt_f_methods.F:554 #2 0xa60b76 in __gopt_f_methods_MOD_gopt_f_io at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/gopt_f_methods.F:329 #3 0xa20a38 in __bfgs_optimizer_MOD_geoopt_bfgs at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/bfgs_optimizer.F:415 #4 0x9dcf54 in __geo_opt_MOD_cp_geo_opt at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/geo_opt.F:91 #5 0x917331 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:366 #6 0x91a1fc in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #7 0x913db0 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:379 #8 0x55ce28 in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-301: task 0: Floating point exception srun: error: merlin-c-302: task 1: Floating point exception Runtime failure with code 136. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-sos-mp2-grad/RI_laplace_MP2_CH3.inp.out ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.149078E-02 -0.421768119659 2 0.158985E-03 -0.421770410464 3 0.201232E-07 -0.421770436813 Energy components [Hartree] Total Energy :: -0.421770436813 Band Energy :: -0.187876005204 Kinetic Energy :: 0.476369521487 Potential Energy :: -0.898139958300 Virial (-V/T) :: 1.885385016858 Core Energy :: -0.480186100695 XC Energy :: -0.251990234358 Coulomb Energy :: 0.310405898241 Total Pseudopotential Energy :: -0.973216066998 Local Pseudopotential Energy :: -0.973216066998 Nonlocal Pseudopotential Energy :: 0.000000000000 Confinement :: 0.166604448159 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.187876 -5.112366 Total Electron Density at R=0: 0.222832 Spin 1 Re-scaling the density matrix to get the right number of electrons for spin 1 # Electrons Trace(P) Scaling factor 4 3.490 1.146 Spin 2 Re-scaling the density matrix to get the right number of electrons for spin 2 # Electrons Trace(P) Scaling factor 3 3.490 0.860 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 313 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 14004509 HFX_MEM_INFO| Number of sph. ERI's calculated: 154591 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 152998 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: 29.88 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Number of periodic image cells considered: 81 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 586 The eigenvectors returned by ELPA are not orthonormal The eigenvectors returned by ELPA are not orthonormal Matrix element (15, 1) = .005155915198801 The deviation from the expected value 0 is 5.156E-03 Matrix element (1, 1) = 1.015244958745402 The deviation from the expected value 1 is 1.524E-02 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ ERROR in check_diag: Check of matrix diagonalization failed * * | * * O/| * * /| | * * / \ fm/cp_fm_diag.F:274 * ******************************************************************************* ===== Routine Calling Stack ===== 12 check_diag 11 cp_fm_syevd 10 eigensolver 9 qs_scf_new_mos 8 scf_env_do_scf_inner_loop 7 scf_env_do_scf 6 qs_energies 5 qs_forces 4 cp_eval_at 3 geoopt_bfgs 2 cp_geo_opt 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 slurmstepd: error: *** STEP 8056862.36 ON merlin-c-301 CANCELLED AT 2022-12-16T18:34:53 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O_id.inp.out !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 ******** ******** 2 H 2 1.000 ******** ******** 3 H 2 1.000 ******** ******** Total Charge ******** !-----------------------------------------------------------------------------! *** WARNING in hfx_types.F:1962 :: Periodic Hartree Fock calculation *** *** requested without use of a truncated or shortrange potential. This *** *** may lead to unphysical total energies. Use a truncated potential to *** *** avoid possible problems. *** DEBUG:: P*dT ************************************************ DEBUG:: P*dHppl ************************************************ DEBUG:: P*dHppnl ************************************************ DEBUG:: P*dVhxc ************************************************ DEBUG:: core ************************************************ *** WARNING in hfx_types.F:1962 :: Periodic Hartree Fock calculation *** *** requested without use of a truncated or shortrange potential. This *** *** may lead to unphysical total energies. Use a truncated potential to *** *** avoid possible problems. *** DEBUG:: P0*Khxc 0.00000000 0.00000000 0.00000000 HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 7023672 HFX_MEM_INFO| Number of sph. DERIV's calculated: 1072572 HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0 HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 1072572 HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00 DEBUG:: P*hfx 0.00000000 0.00000000 0.00000000 DEBUG:: W*dS ************************************************ ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: ************************** Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: -------- Informations at step = 1 ------------ Optimization Method = BFGS Total Energy = ******************** Real energy change = ******************** Predicted change in energy = -0.0852164254 Scaling factor = 0.0000000000 Step size = 0.3778903856 Trust radius = 0.4724315332 Decrease in energy = NO Used time = 6.197 Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: #0 0x2b57d7c693ff in ??? #1 0xa5c75a in check_converg at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/gopt_f_methods.F:554 #2 0xa60b76 in __gopt_f_methods_MOD_gopt_f_io at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/gopt_f_methods.F:329 #3 0xa20a38 in __bfgs_optimizer_MOD_geoopt_bfgs at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/bfgs_optimizer.F:415 #4 0x9dcf54 in __geo_opt_MOD_cp_geo_opt at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/geo_opt.F:91 #5 0x917331 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:366 #6 0x91a1fc in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #7 0x913db0 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:379 #8 0x55ce28 in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #0 0x2aad9ab9c3ff in ??? #1 0xa5c75a in check_converg at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/gopt_f_methods.F:554 #2 0xa60b76 in __gopt_f_methods_MOD_gopt_f_io at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/gopt_f_methods.F:329 #3 0xa20a38 in __bfgs_optimizer_MOD_geoopt_bfgs at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/bfgs_optimizer.F:415 #4 0x9dcf54 in __geo_opt_MOD_cp_geo_opt at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/geo_opt.F:91 #5 0x917331 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:366 #6 0x91a1fc in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #7 0x913db0 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:379 #8 0x55ce28 in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-301: task 0: Floating point exception srun: error: merlin-c-302: task 1: Floating point exception Runtime failure with code 136. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-loc_powf/run.inp.out *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 CELL_TOP| Volume [angstrom^3]: 944.816460 CELL_TOP| Vector a [angstrom 30.000 0.000 0.000 |a| = 30.000000 CELL_TOP| Vector b [angstrom 0.000 5.222 0.000 |b| = 5.222000 CELL_TOP| Vector c [angstrom 0.000 0.000 6.031 |c| = 6.031000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES CELL_TOP| Periodicity XYZ GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 944.816460 CELL| Vector a [angstrom]: 30.000 0.000 0.000 |a| = 30.000000 CELL| Vector b [angstrom]: 0.000 5.222 0.000 |b| = 5.222000 CELL| Vector c [angstrom]: 0.000 0.000 6.031 |c| = 6.031000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL| Periodicity XYZ CELL_REF| Volume [angstrom^3]: 944.816460 CELL_REF| Vector a [angstrom 30.000 0.000 0.000 |a| = 30.000000 CELL_REF| Vector b [angstrom 0.000 5.222 0.000 |b| = 5.222000 CELL_REF| Vector c [angstrom 0.000 0.000 6.031 |c| = 6.031000 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES CELL_REF| Periodicity XYZ ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested basis set for element was not found * * | in the basis set files * * O/| * * /| | * * / \ aobasis/basis_set_types.F:1509 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.48 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:07 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-grad-meta/H2O_tpss_mp2.inp.out DBCSR| Use Communication thread T DBCSR| Communication thread load 83 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-12-16 18:35:02.967 ***** ** *** *** ** PROGRAM STARTED ON merlin-c-301.psi.ch ** **** ****** PROGRAM STARTED BY krack ***** ** ** ** ** PROGRAM PROCESS ID 44315 **** ** ******* ** PROGRAM STARTED IN /shared-scratch/krack/rt/Linux-gnu-x8 6_64/latest-mpich-psmp/TEST-Linux-gnu -x86_64-psmp-2022-12-16_18-34-10/QS/r egtest-double-hybrid-grad-meta CP2K| version string: CP2K version 2022.1 (Development Version) CP2K| source code revision number: git:399e6db CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm CP2K| a quip xsmm max_contr=4 plumed2 has_ieee_exceptions spglib sir CP2K| rius check_diag libvori libbqb libvdwxc CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Dec 16 18:25:47 CET 2022 CP2K| Program compiled on merlin-c-301.psi.ch CP2K| Program compiled for Linux-gnu-x86_64 CP2K| Data directory path /data/user/krack/rt/gnu-latest-mpich/cp2k/data CP2K| Input file name H2O_tpss_mp2.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name HFX_BASIS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O_tpss_mp2 GLOBAL| Run type GEO_OPT GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 2 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) 16M GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:884 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 792055524 792055520 792055524 792055522 MEMORY| MemFree 766506984 762854632 766506984 764680808 MEMORY| Buffers 12 12 12 12 MEMORY| Cached 504804 335560 504804 420182 MEMORY| Slab 641092 628812 641092 634952 MEMORY| SReclaimable 244340 236956 244340 240648 MEMORY| MemLikelyFree 767256140 763427160 767256140 765341650 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.45 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:05 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-grad-meta/CH_tpss_mp2.inp.out DBCSR| Use Communication thread T DBCSR| Communication thread load 83 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-12-16 18:35:06.289 ***** ** *** *** ** PROGRAM STARTED ON merlin-c-301.psi.ch ** **** ****** PROGRAM STARTED BY krack ***** ** ** ** ** PROGRAM PROCESS ID 44451 **** ** ******* ** PROGRAM STARTED IN /shared-scratch/krack/rt/Linux-gnu-x8 6_64/latest-mpich-psmp/TEST-Linux-gnu -x86_64-psmp-2022-12-16_18-34-10/QS/r egtest-double-hybrid-grad-meta CP2K| version string: CP2K version 2022.1 (Development Version) CP2K| source code revision number: git:399e6db CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm CP2K| a quip xsmm max_contr=4 plumed2 has_ieee_exceptions spglib sir CP2K| rius check_diag libvori libbqb libvdwxc CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Dec 16 18:25:47 CET 2022 CP2K| Program compiled on merlin-c-301.psi.ch CP2K| Program compiled for Linux-gnu-x86_64 CP2K| Data directory path /data/user/krack/rt/gnu-latest-mpich/cp2k/data CP2K| Input file name CH_tpss_mp2.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name CH_tpss_mp2 GLOBAL| Run type GEO_OPT GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 2 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) 16M GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:884 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 792055524 792055520 792055524 792055522 MEMORY| MemFree 768038884 763595456 768038884 765817170 MEMORY| Buffers 12 12 12 12 MEMORY| Cached 399460 311760 399460 355610 MEMORY| Slab 604112 596968 604112 600540 MEMORY| SReclaimable 207724 205100 207724 206412 MEMORY| MemLikelyFree 768646080 764112328 768646080 766379204 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.49 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:08 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-grad-numer/H2O_pbe_mp2.inp.out DBCSR| Use Communication thread T DBCSR| Communication thread load 83 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-12-16 18:35:10.223 ***** ** *** *** ** PROGRAM STARTED ON merlin-c-301.psi.ch ** **** ****** PROGRAM STARTED BY krack ***** ** ** ** ** PROGRAM PROCESS ID 44721 **** ** ******* ** PROGRAM STARTED IN /shared-scratch/krack/rt/Linux-gnu-x8 6_64/latest-mpich-psmp/TEST-Linux-gnu -x86_64-psmp-2022-12-16_18-34-10/QS/r egtest-double-hybrid-grad-numer CP2K| version string: CP2K version 2022.1 (Development Version) CP2K| source code revision number: git:399e6db CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm CP2K| a quip xsmm max_contr=4 plumed2 has_ieee_exceptions spglib sir CP2K| rius check_diag libvori libbqb libvdwxc CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Dec 16 18:25:47 CET 2022 CP2K| Program compiled on merlin-c-301.psi.ch CP2K| Program compiled for Linux-gnu-x86_64 CP2K| Data directory path /data/user/krack/rt/gnu-latest-mpich/cp2k/data CP2K| Input file name H2O_pbe_mp2.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name HFX_BASIS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name GRAD_H2O_gpw GLOBAL| Run type GEO_OPT GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 2 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) 16M GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:884 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 792055524 792055520 792055524 792055522 MEMORY| MemFree 766170084 762318060 766170084 764244072 MEMORY| Buffers 12 12 12 12 MEMORY| Cached 492076 328020 492076 410048 MEMORY| Slab 604276 596560 604276 600418 MEMORY| SReclaimable 208172 204748 208172 206460 MEMORY| MemLikelyFree 766870344 762850840 766870344 764860592 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.54 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:12 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-grad-numer/CH_pbe_mp2.inp.out DBCSR| Use Communication thread T DBCSR| Communication thread load 83 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-12-16 18:35:15.270 ***** ** *** *** ** PROGRAM STARTED ON merlin-c-301.psi.ch ** **** ****** PROGRAM STARTED BY krack ***** ** ** ** ** PROGRAM PROCESS ID 44812 **** ** ******* ** PROGRAM STARTED IN /shared-scratch/krack/rt/Linux-gnu-x8 6_64/latest-mpich-psmp/TEST-Linux-gnu -x86_64-psmp-2022-12-16_18-34-10/QS/r egtest-double-hybrid-grad-numer CP2K| version string: CP2K version 2022.1 (Development Version) CP2K| source code revision number: git:399e6db CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm CP2K| a quip xsmm max_contr=4 plumed2 has_ieee_exceptions spglib sir CP2K| rius check_diag libvori libbqb libvdwxc CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Dec 16 18:25:47 CET 2022 CP2K| Program compiled on merlin-c-301.psi.ch CP2K| Program compiled for Linux-gnu-x86_64 CP2K| Data directory path /data/user/krack/rt/gnu-latest-mpich/cp2k/data CP2K| Input file name CH_pbe_mp2.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name HFX_BASIS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name GRAD_CH_gpw GLOBAL| Run type GEO_OPT GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 2 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) 16M GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:884 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 792055524 792055520 792055524 792055522 MEMORY| MemFree 766172076 762515908 766172076 764343992 MEMORY| Buffers 12 12 12 12 MEMORY| Cached 492828 329084 492828 410956 MEMORY| Slab 604276 597104 604276 600690 MEMORY| SReclaimable 208172 204844 208172 206508 MEMORY| MemLikelyFree 766873088 763049848 766873088 764961468 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.57 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:17 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-302: task 1: Killed srun: error: merlin-c-301: task 0: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-stress-numer/H2O_pbe_mp2_an.inp.out DBCSR| Use Communication thread T DBCSR| Communication thread load 83 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-12-16 18:35:12.749 ***** ** *** *** ** PROGRAM STARTED ON merlin-c-301.psi.ch ** **** ****** PROGRAM STARTED BY krack ***** ** ** ** ** PROGRAM PROCESS ID 44756 **** ** ******* ** PROGRAM STARTED IN /shared-scratch/krack/rt/Linux-gnu-x8 6_64/latest-mpich-psmp/TEST-Linux-gnu -x86_64-psmp-2022-12-16_18-34-10/QS/r egtest-double-hybrid-stress-numer CP2K| version string: CP2K version 2022.1 (Development Version) CP2K| source code revision number: git:399e6db CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm CP2K| a quip xsmm max_contr=4 plumed2 has_ieee_exceptions spglib sir CP2K| rius check_diag libvori libbqb libvdwxc CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Dec 16 18:25:47 CET 2022 CP2K| Program compiled on merlin-c-301.psi.ch CP2K| Program compiled for Linux-gnu-x86_64 CP2K| Data directory path /data/user/krack/rt/gnu-latest-mpich/cp2k/data CP2K| Input file name H2O_pbe_mp2_an.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name STRESS_RI-MP2 GLOBAL| Run type ENERGY_FORCE GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 2 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) 16M GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:884 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 792055524 792055520 792055524 792055522 MEMORY| MemFree 765989576 762129388 765989576 764059482 MEMORY| Buffers 12 12 12 12 MEMORY| Cached 492828 328300 492828 410564 MEMORY| Slab 604276 596608 604276 600442 MEMORY| SReclaimable 208172 204748 208172 206460 MEMORY| MemLikelyFree 766690588 762662448 766690588 764676518 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.55 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:15 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-double-hybrid-stress-numer/CH3_pbe_mp2_an.inp.out DBCSR| Use Communication thread T DBCSR| Communication thread load 83 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-12-16 18:35:17.284 ***** ** *** *** ** PROGRAM STARTED ON merlin-c-301.psi.ch ** **** ****** PROGRAM STARTED BY krack ***** ** ** ** ** PROGRAM PROCESS ID 44853 **** ** ******* ** PROGRAM STARTED IN /shared-scratch/krack/rt/Linux-gnu-x8 6_64/latest-mpich-psmp/TEST-Linux-gnu -x86_64-psmp-2022-12-16_18-34-10/QS/r egtest-double-hybrid-stress-numer CP2K| version string: CP2K version 2022.1 (Development Version) CP2K| source code revision number: git:399e6db CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm CP2K| a quip xsmm max_contr=4 plumed2 has_ieee_exceptions spglib sir CP2K| rius check_diag libvori libbqb libvdwxc CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Dec 16 18:25:47 CET 2022 CP2K| Program compiled on merlin-c-301.psi.ch CP2K| Program compiled for Linux-gnu-x86_64 CP2K| Data directory path /data/user/krack/rt/gnu-latest-mpich/cp2k/data CP2K| Input file name CH3_pbe_mp2_an.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name CH3_pbe_mp2 GLOBAL| Run type ENERGY_FORCE GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 2 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) 16M GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:884 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 792055524 792055520 792055524 792055522 MEMORY| MemFree 766396628 762782848 766396628 764589738 MEMORY| Buffers 12 12 12 12 MEMORY| Cached 486060 329796 486060 407928 MEMORY| Slab 605284 597432 605284 601358 MEMORY| SReclaimable 208172 205068 208172 206620 MEMORY| MemLikelyFree 767090872 763317724 767090872 765204298 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested basis set for element was not found in * * | the basis set files * * O/| * * /| | * * / \ aobasis/basis_set_types.F:1509 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.58 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:19 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-mp2-admm-stress-numer/H2O_grad_admm_numerical.inp.out MP2 section ----------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 1.00 MiB GPW_INFO| Density cutoff [a.u.]: 25.0 GPW_INFO| Relative density cutoff [a.u.]: 5.0 RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 2 RI_INFO| RI metric: COULOMB RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Total memory for (ia|K) integrals: 0.05 MiB RI_INFO| Minimum available memory per MPI process: 483.00 MiB RI_INFO| Minimum required memory per MPI process: 0.22 MiB RI_INFO| Group size for integral replication: 1 Start loop run RI_INFO| Block size: 1 RI_INFO| Percentage of ij pairs communicated with block size 1: 100.0 Percentage of finished loop: 40 . Minutes left: 1.2730E-05 Percentage of finished loop: 60 . Minutes left: 8.9085E-06 Percentage of finished loop: 80 . Minutes left: 5.5228E-06 Percentage of finished loop: 100 . Minutes left: 2.6248E-06 MO_INFO| Number of ij pairs below EPS_CANONICAL: 0 MO_INFO| Block size: 1 PERFORMANCE| Average DGEMM flop rate (Gflops / MPI rank): 0.02 Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: Backtrace for this error: Backtrace for this error: #0 0x2b636fc133ff in ??? #0 0x2b636fc133ff in ??? #1 0x35c735b in xwpbe_lda_calc_01 #1 0x35c735b in xwpbe_lda_calc_01 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:1037 #2 0x35f490c in xwpbe_lda_calc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:304 #3 0x35f490c in __xc_xwpbe_MOD_xwpbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:230 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:1037 #2 0x35f490c in xwpbe_lda_calc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:304 #3 0x35f490c in __xc_xwpbe_MOD_xwpbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:230 #4 0x2b636db0b095 in GOMP_parallel at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/parallel.c:178 #5 0x35f6dd5 in __xc_xwpbe_MOD_xwpbe_lda_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:225 #4 0x2b636db13d6d in gomp_thread_start at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/team.c:129 #5 0x2b636f9c8ea4 in ??? #6 0x35136b4 in xc_functional_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_derivatives.F:505 #7 0x35136b4 in __xc_derivatives_MOD_xc_functionals_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_derivatives.F:584 #6 0x2b636fcdbb0c in ??? #7 0xffffffffffffffff in ??? #0 0x2b39a07dd3ff in ??? #0 0x2b39a07dd3ff in ??? #1 0x35c735b in xwpbe_lda_calc_01 #1 0x35c735b in xwpbe_lda_calc_01 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:1037 #2 0x35f490c in xwpbe_lda_calc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:304 #3 0x35f490c in __xc_xwpbe_MOD_xwpbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:230 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:1037 #2 0x35f490c in xwpbe_lda_calc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:304 #3 0x35f490c in __xc_xwpbe_MOD_xwpbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:230 #4 0x2b399e6d7095 in GOMP_parallel at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/parallel.c:178 #5 0x35f6dd5 in __xc_xwpbe_MOD_xwpbe_lda_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:225 #4 0x2b399e6dfd6d in gomp_thread_start at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/team.c:129 #5 0x2b39a0592ea4 in ??? #6 0x2b39a08a5b0c in ??? #7 0xffffffffffffffff in ??? srun: error: merlin-c-302: task 1: Floating point exception srun: error: merlin-c-301: task 0: Floating point exception Runtime failure with code 136. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-mp2-admm-stress-numer/CH_grad_admm_numerical.inp.out RI_INFO| Block size: 1 RI_INFO| Percentage of ij pairs communicated with block size 1: 100.0 MO_INFO| Number of ij pairs (spin beta) below EPS_CANONICAL: 0 MO_INFO| Block size: 1 PERFORMANCE| Average DGEMM flop rate (Gflops / MPI rank): 0.02 MP2_CPHF| Iterative solution of Z-Vector equations (Pople's method) MP2_CPHF| Convergence threshold: 1.0E-04 MP2_CPHF| Maximum number of iterations: 1 MP2_CPHF| Scaling of initial guess: 1.0E+00 ---------------------------------------- Step Time Convergence ---------------------------------------- 1 0.4 5.78077870 ---------------------------------------- Z-Vector equations NOT converged in 1 steps Total MP2 Time= 2.394443 MP2 Coulomb Energy = -0.05365409729102 MP2 Exchange Energy = 0.02163909634080 MP2 Energy SO component (singlet) = -0.07429986498682 MP2 Energy SS component (triplet) = -0.01136923325441 Scaling factor SO = 1.00000000000000 Scaling factor SS = 1.00000000000000 Second order perturbation energy = -0.08566909824124 ---------------------------------------- Properties from MP2 density ---------------------------------------- Integrated absolute spin density : 1.0996351036 Ideal and single determinant S**2 : 0.750000 0.761101 Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: Backtrace for this error: Backtrace for this error: #0 0x2ad338b563ff in ??? #0 0x2ad338b563ff in ??? #1 0x35f4e69 in xwpbe_lsd_calc #1 0x35f4e69 in xwpbe_lsd_calc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:5435 #2 0x35f5129 in __xc_xwpbe_MOD_xwpbe_lsd_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:5360 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:5435 #2 0x35f5129 in __xc_xwpbe_MOD_xwpbe_lsd_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:5360 #3 0x2ad336a4e095 in GOMP_parallel at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/parallel.c:178 #4 0x35f5cc1 in __xc_xwpbe_MOD_xwpbe_lsd_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:5347 #5 0x3512d13 in xc_functional_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_derivatives.F:503 #6 0x3512d13 in __xc_derivatives_MOD_xc_functionals_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_derivatives.F:584 #3 0x2ad336a56d6d in gomp_thread_start at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/team.c:129 #4 0x2ad33890bea4 in ??? #5 0x2ad338c1eb0c in ??? #6 0xffffffffffffffff in ??? #0 0x2b98a54d13ff in ??? #0 0x2b98a54d13ff in ??? #1 0x35c72c1 in xwpbe_lda_calc_01 #1 0x35c72c1 in xwpbe_lda_calc_01 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:1031 #2 0x35f4efe in xwpbe_lsd_calc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:5440 #3 0x35f5129 in __xc_xwpbe_MOD_xwpbe_lsd_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:5360 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:1031 #2 0x35f4efe in xwpbe_lsd_calc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:5440 #3 0x35f5129 in __xc_xwpbe_MOD_xwpbe_lsd_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:5360 #4 0x2b98a33c9095 in GOMP_parallel at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/parallel.c:178 #5 0x35f5cc1 in __xc_xwpbe_MOD_xwpbe_lsd_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:5347 #4 0x2b98a33d1d6d in gomp_thread_start at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/team.c:129 #5 0x2b98a5286ea4 in ??? #6 0x2b98a5599b0c in ??? #7 0xffffffffffffffff in ??? srun: error: merlin-c-302: task 1: Floating point exception srun: error: merlin-c-301: task 0: Floating point exception Runtime failure with code 136. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-mp2-admm-grad-numer/CH_grad_admm_default.inp.out Difference too large: 5.29e-03 > 3e-08, ref_value: -5.868029710934223, value: -5.899062899513185. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-mp2-admm-grad-numer/H2O_grad_admm_default.inp.out *** WARNING in pw/ps_wavelet_methods.F:241 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:241 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:241 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:241 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:241 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:241 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:241 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:241 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: Backtrace for this error: Backtrace for this error: #0 0x2b1380f463ff in ??? #0 0x2b1380f463ff in ??? #0 0x2aee5cc1b3ff in ??? #0 0x2aee5cc1b3ff in ??? #1 0x35c735b in xwpbe_lda_calc_01 #1 0x35c735b in xwpbe_lda_calc_01 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:1037 #2 0x35f490c in xwpbe_lda_calc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:304 #3 0x35f490c in __xc_xwpbe_MOD_xwpbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:230 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:1037 #2 0x35f490c in xwpbe_lda_calc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:304 #3 0x35f490c in __xc_xwpbe_MOD_xwpbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:230 #4 0x2b137ee3e095 in GOMP_parallel at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/parallel.c:178 #5 0x35f6dd5 in __xc_xwpbe_MOD_xwpbe_lda_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:225 #4 0x2b137ee46d6d in gomp_thread_start at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/team.c:129 #5 0x2b1380cfbea4 in ??? #6 0x2b138100eb0c in ??? #7 0xffffffffffffffff in ??? #1 0x35c735b in xwpbe_lda_calc_01 #1 0x35c735b in xwpbe_lda_calc_01 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:1037 #2 0x35f490c in xwpbe_lda_calc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:304 #3 0x35f490c in __xc_xwpbe_MOD_xwpbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:230 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:1037 #2 0x35f490c in xwpbe_lda_calc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:304 #3 0x35f490c in __xc_xwpbe_MOD_xwpbe_lda_eval._omp_fn.0 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:230 #4 0x2aee5ab13095 in GOMP_parallel at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/parallel.c:178 #5 0x35f6dd5 in __xc_xwpbe_MOD_xwpbe_lda_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_xwpbe.F:225 #6 0x35136b4 in xc_functional_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_derivatives.F:505 #7 0x35136b4 in __xc_derivatives_MOD_xc_functionals_eval at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xc/xc_derivatives.F:584 #4 0x2aee5ab1bd6d in gomp_thread_start at /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/build/gcc-12.2.0/libgomp/team.c:129 #5 0x2aee5c9d0ea4 in ??? #6 0x2aee5cce3b0c in ??? #7 0xffffffffffffffff in ??? srun: error: merlin-c-301: task 0: Floating point exception srun: error: merlin-c-302: task 1: Floating point exception Runtime failure with code 136. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-mp2-lr-grad/H2O_mp2_lr.inp.out DBCSR| Use Communication thread T DBCSR| Communication thread load 83 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-12-16 18:35:20.236 ***** ** *** *** ** PROGRAM STARTED ON merlin-c-301.psi.ch ** **** ****** PROGRAM STARTED BY krack ***** ** ** ** ** PROGRAM PROCESS ID 45033 **** ** ******* ** PROGRAM STARTED IN /shared-scratch/krack/rt/Linux-gnu-x8 6_64/latest-mpich-psmp/TEST-Linux-gnu -x86_64-psmp-2022-12-16_18-34-10/QS/r egtest-mp2-lr-grad CP2K| version string: CP2K version 2022.1 (Development Version) CP2K| source code revision number: git:399e6db CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm CP2K| a quip xsmm max_contr=4 plumed2 has_ieee_exceptions spglib sir CP2K| rius check_diag libvori libbqb libvdwxc CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Dec 16 18:25:47 CET 2022 CP2K| Program compiled on merlin-c-301.psi.ch CP2K| Program compiled for Linux-gnu-x86_64 CP2K| Data directory path /data/user/krack/rt/gnu-latest-mpich/cp2k/data CP2K| Input file name H2O_mp2_lr.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name HFX_BASIS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O_mp2_lr GLOBAL| Run type GEO_OPT GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 2 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) 16M GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:884 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 792055524 792055520 792055524 792055522 MEMORY| MemFree 766350192 762858980 766350192 764604586 MEMORY| Buffers 12 12 12 12 MEMORY| Cached 498092 334600 498092 416346 MEMORY| Slab 605284 597156 605284 601220 MEMORY| SReclaimable 208172 205132 208172 206652 MEMORY| MemLikelyFree 767056468 763398724 767056468 765227596 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.62 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:22 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-mp2-lr-grad/H2O_mp2_lr_mme.inp.out DBCSR| Use Communication thread T DBCSR| Communication thread load 83 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-12-16 18:35:26.472 ***** ** *** *** ** PROGRAM STARTED ON merlin-c-301.psi.ch ** **** ****** PROGRAM STARTED BY krack ***** ** ** ** ** PROGRAM PROCESS ID 45158 **** ** ******* ** PROGRAM STARTED IN /shared-scratch/krack/rt/Linux-gnu-x8 6_64/latest-mpich-psmp/TEST-Linux-gnu -x86_64-psmp-2022-12-16_18-34-10/QS/r egtest-mp2-lr-grad CP2K| version string: CP2K version 2022.1 (Development Version) CP2K| source code revision number: git:399e6db CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm CP2K| a quip xsmm max_contr=4 plumed2 has_ieee_exceptions spglib sir CP2K| rius check_diag libvori libbqb libvdwxc CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Dec 16 18:25:47 CET 2022 CP2K| Program compiled on merlin-c-301.psi.ch CP2K| Program compiled for Linux-gnu-x86_64 CP2K| Data directory path /data/user/krack/rt/gnu-latest-mpich/cp2k/data CP2K| Input file name H2O_mp2_lr_mme.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name HFX_BASIS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O_mp2_lr GLOBAL| Run type GEO_OPT GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 2 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) 16M GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:884 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 792055524 792055520 792055524 792055522 MEMORY| MemFree 766707832 762520788 766707832 764614310 MEMORY| Buffers 12 12 12 12 MEMORY| Cached 783444 341032 783444 562238 MEMORY| Slab 605780 598104 605780 601942 MEMORY| SReclaimable 208884 205148 208884 207016 MEMORY| MemLikelyFree 767700172 763066980 767700172 765383576 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 srun: Job step aborted: Waiting up to 32 seconds for job step to finish. slurmstepd: error: *** STEP 8056862.65 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:28 *** srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-mp2-lr-grad/CH_mp2_lr.inp.out DBCSR| Use Communication thread T DBCSR| Communication thread load 83 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-12-16 18:35:31.578 ***** ** *** *** ** PROGRAM STARTED ON merlin-c-301.psi.ch ** **** ****** PROGRAM STARTED BY krack ***** ** ** ** ** PROGRAM PROCESS ID 45446 **** ** ******* ** PROGRAM STARTED IN /shared-scratch/krack/rt/Linux-gnu-x8 6_64/latest-mpich-psmp/TEST-Linux-gnu -x86_64-psmp-2022-12-16_18-34-10/QS/r egtest-mp2-lr-grad CP2K| version string: CP2K version 2022.1 (Development Version) CP2K| source code revision number: git:399e6db CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm CP2K| a quip xsmm max_contr=4 plumed2 has_ieee_exceptions spglib sir CP2K| rius check_diag libvori libbqb libvdwxc CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Dec 16 18:25:47 CET 2022 CP2K| Program compiled on merlin-c-301.psi.ch CP2K| Program compiled for Linux-gnu-x86_64 CP2K| Data directory path /data/user/krack/rt/gnu-latest-mpich/cp2k/data CP2K| Input file name CH_mp2_lr.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name HFX_BASIS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name CH_mp2_lr GLOBAL| Run type GEO_OPT GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 2 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) 16M GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:884 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 792055524 792055520 792055524 792055522 MEMORY| MemFree 767074604 763243940 767074604 765159272 MEMORY| Buffers 12 12 12 12 MEMORY| Cached 479500 317692 479500 398596 MEMORY| Slab 603260 598128 603260 600694 MEMORY| SReclaimable 206388 205220 206388 205804 MEMORY| MemLikelyFree 767760504 763766864 767760504 765763684 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 srun: Job step aborted: Waiting up to 32 seconds for job step to finish. slurmstepd: error: *** STEP 8056862.70 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:33 *** srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-mp2-lr-grad/H2O_mp2_lr_Coulomb_metric.inp.out DBCSR| Use Communication thread T DBCSR| Communication thread load 83 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-12-16 18:35:35.048 ***** ** *** *** ** PROGRAM STARTED ON merlin-c-301.psi.ch ** **** ****** PROGRAM STARTED BY krack ***** ** ** ** ** PROGRAM PROCESS ID 45580 **** ** ******* ** PROGRAM STARTED IN /shared-scratch/krack/rt/Linux-gnu-x8 6_64/latest-mpich-psmp/TEST-Linux-gnu -x86_64-psmp-2022-12-16_18-34-10/QS/r egtest-mp2-lr-grad CP2K| version string: CP2K version 2022.1 (Development Version) CP2K| source code revision number: git:399e6db CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm CP2K| a quip xsmm max_contr=4 plumed2 has_ieee_exceptions spglib sir CP2K| rius check_diag libvori libbqb libvdwxc CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Dec 16 18:25:47 CET 2022 CP2K| Program compiled on merlin-c-301.psi.ch CP2K| Program compiled for Linux-gnu-x86_64 CP2K| Data directory path /data/user/krack/rt/gnu-latest-mpich/cp2k/data CP2K| Input file name H2O_mp2_lr_Coulomb_metric.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name HFX_BASIS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O_mp2_lr GLOBAL| Run type GEO_OPT GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 2 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) 16M GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:884 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 792055524 792055520 792055524 792055522 MEMORY| MemFree 765975932 762152412 765975932 764064172 MEMORY| Buffers 12 12 12 12 MEMORY| Cached 491532 330696 491532 411114 MEMORY| Slab 603268 598296 603268 600782 MEMORY| SReclaimable 206388 205636 206388 206012 MEMORY| MemLikelyFree 766673864 762688756 766673864 764681310 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.74 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:37 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-302: task 1: Killed srun: error: merlin-c-301: task 0: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-admm-libxc/H2O-BP-PBEX.inp.out *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 CELL_TOP| Volume [angstrom^3]: 216.000000 CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES CELL_TOP| Periodicity NONE GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 216.000000 CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000000 CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000000 CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL| Periodicity NONE CELL_REF| Volume [angstrom^3]: 216.000000 CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES CELL_REF| Periodicity NONE ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.51 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:09 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-302: task 1: Killed srun: error: merlin-c-301: task 0: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-admm-libxc/H2O-BP-OPTX.inp.out *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 CELL_TOP| Volume [angstrom^3]: 216.000000 CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES CELL_TOP| Periodicity NONE GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 216.000000 CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000000 CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000000 CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL| Periodicity NONE CELL_REF| Volume [angstrom^3]: 216.000000 CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES CELL_REF| Periodicity NONE ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.56 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:17 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-admm-libxc/H2O-BP-BECKEX.inp.out *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 CELL_TOP| Volume [angstrom^3]: 216.000000 CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES CELL_TOP| Periodicity NONE GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 216.000000 CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000000 CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000000 CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL| Periodicity NONE CELL_REF| Volume [angstrom^3]: 216.000000 CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES CELL_REF| Periodicity NONE ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.59 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:20 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-admm-libxc/H2O-BP-Coul.inp.out *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 CELL_TOP| Volume [angstrom^3]: 216.000000 CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES CELL_TOP| Periodicity NONE GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 216.000000 CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000000 CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000000 CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL| Periodicity NONE CELL_REF| Volume [angstrom^3]: 216.000000 CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES CELL_REF| Periodicity NONE ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 srun: Job step aborted: Waiting up to 32 seconds for job step to finish. slurmstepd: error: *** STEP 8056862.66 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:28 *** srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-admm-libxc/H2O-BP-sr.inp.out *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 CELL_TOP| Volume [angstrom^3]: 216.000000 CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES CELL_TOP| Periodicity NONE GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 216.000000 CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000000 CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000000 CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL| Periodicity NONE CELL_REF| Volume [angstrom^3]: 216.000000 CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES CELL_REF| Periodicity NONE ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.69 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:32 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-admm-libxc/H2O-BP-lr.inp.out *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 CELL_TOP| Volume [angstrom^3]: 216.000000 CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES CELL_TOP| Periodicity NONE GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 216.000000 CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000000 CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000000 CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL| Periodicity NONE CELL_REF| Volume [angstrom^3]: 216.000000 CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES CELL_REF| Periodicity NONE ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.75 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:39 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-admm-libxc/H2O-BP-cl.inp.out *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 CELL_TOP| Volume [angstrom^3]: 216.000000 CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES CELL_TOP| Periodicity NONE GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 216.000000 CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000000 CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000000 CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL| Periodicity NONE CELL_REF| Volume [angstrom^3]: 216.000000 CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES CELL_REF| Periodicity NONE ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.78 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:48 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-16_18-34-10/QS/regtest-admm-libxc/H2O-BP-cl-trunc.inp.out *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 CELL_TOP| Volume [angstrom^3]: 216.000000 CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES CELL_TOP| Periodicity NONE GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 216.000000 CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000000 CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000000 CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL| Periodicity NONE CELL_REF| Volume [angstrom^3]: 216.000000 CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES CELL_REF| Periodicity NONE ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The requested atomic potential for element was not * * | found in the potential file * * O/| * * /| | * * / \ subsys/external_potential_types.F:2324 * ******************************************************************************* ===== Routine Calling Stack ===== 3 read_qs_kind 2 create_qs_kind_set 1 CP2K Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 slurmstepd: error: *** STEP 8056862.80 ON merlin-c-301 CANCELLED AT 2022-12-16T18:35:53 *** srun: Job step aborted: Waiting up to 32 seconds for job step to finish. srun: error: merlin-c-301: task 0: Killed srun: error: merlin-c-302: task 1: Killed Runtime failure with code 137. ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=13.66, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=13.08, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=12.51, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=11.61, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=10.76, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=8.87, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 52 Number of WRONG tests 2 Number of CORRECT tests 0 Total number of tests 54 Summary: correct: 0 / 54; wrong: 2; failed: 52; 2min Status: FAILED *************************** Testing ended ****************************** Finished batch job rt-Linux-gnu-x86_64-latest-mpich-psmp with the job id 8056862 (merlin) on cluster merlin6 after 723 seconds at Fri Dec 16 18:35:53 CET 2022