CP2K update check started on merlin-l-001.psi.ch at 2022-09-01 08:45:23+02:00 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 From https://github.com/cp2k/cp2k 974e9e840..350aa1379 master -> origin/master 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 Updating 974e9e840..350aa1379 Fast-forward src/input/input_enumeration_types.F | 1 + tests/SIRIUS/regtest-1/He-full-potential.inp | 2 +- tools/toolchain/scripts/stage8/install_sirius.sh | 10 ++++++---- 3 files changed, 8 insertions(+), 5 deletions(-) CommitSHA: 350aa13796e298b7c753ce0ae324e06efd7409d9 CommitTime: 2022-09-01 08:45:30 +0200 CommitAuthor: Ole Sch端tt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: Adjust NUM_FV_STATES in He-full-potential.inp # CommitSHA: 5fccb25d65a9ef5385b3e3e47047cbb98d2070c5 CommitTime: 2022-09-01 08:45:30 +0200 CommitAuthor: Ole Sch端tt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: Input: Add check against empty enum labels # CommitSHA: ded91ae75193dcf4b650dc7ca49d04e6684decb1 CommitTime: 2022-09-01 08:45:30 +0200 CommitAuthor: Ole Sch端tt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: Toolchain: Upgrade to SIRIUS 7.3.2 # CP2K source was changed CommitSHA: 350aa13796e298b7c753ce0ae324e06efd7409d9 CommitDate: 2022-09-01 CommitTime: 08:45:30 WARNING: (./install_cp2k_toolchain.sh, line 333) No MPI installation detected (ignore this message in Cray Linux Environment or when MPI installation was requested). Compiling with 12 processes. ==================== Finding GCC from system paths ==================== path to gcc is /opt/psi/Programming/gcc/11.2.0/bin/gcc path to g++ is /opt/psi/Programming/gcc/11.2.0/bin/g++ path to gfortran is /opt/psi/Programming/gcc/11.2.0/bin/gfortran Found include directory /usr/include Found lib directory /afs/psi.ch/sys/psi.merlin/Programming/gcc/11.2.0/lib64 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-3.22.1 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-5.2.3 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-2.1.0 is already installed, skipping it. Step scalapack took 1.00 seconds. ==================== Installing COSMA ==================== COSMA-2.6.1 is already installed, skipping it. Step cosma took 0.00 seconds. ==================== Installing ELPA ==================== elpa-2021.11.002 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-b4336484fb65b0e73211a8f920ae4361c7c353fd 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 0.00 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 1.00 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-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 141.00 seconds. Starting batch job rt-Linux-gnu-x86_64-latest-mpich-psmp with the job id 6435973 (merlin) on cluster merlin6 at Thu Sep 1 08:48:07 CEST 2022 44 tasks with 1 tasks per core and 2 threads per task have been allocated on 1 nodes Node list: merlin-c-010 Currently Loaded Modulefiles: 1) binutils/2.37 3) git/2.33.1 5) gcc/11.2.0 2) TclTk/8.6.9 4) cmake/3.20.5 --------------------------------- Git ---------------------------------- CommitSHA: 350aa13796e298b7c753ce0ae324e06efd7409d9 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: 2022-09-01 08:45:30 +0200 CommitAuthor: Ole Sch端tt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: Adjust NUM_FV_STATES in He-full-potential.inp -------------------------- 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 1543860 1543860 RSS max resident set size 369098752000 369098752000 pages RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 1543860 1543860 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 11.2.0 (and 12.1.0), MPICH 3.4.3 (and OpenMPI 4.1.3), # ScaLAPACK 2.1.0, OpenBLAS 0.3.21, FFTW 3.3.10, LIBINT 2.6.0, # LIBXC 5.2.3, ELPA 2021.11.002, PLUMED 2.8.0, SPGLIB 1.16.2, # LIBVORI 220621, GSL 2.7, COSMA 2.6.1, SIRIUS 7.3.1 # 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 MPICH version can be specified as arguments. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (22.07.2022) # # \ 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; \ if [[ -n "${1}" ]]; then \ module add ${1}; \ [[ -n "${2}" ]] && module add ${2}; \ module list; \ ./install_cp2k_toolchain.sh --install-all --no-arch-files --with-gcc=system --with-mpich=system; \ else \ ./install_cp2k_toolchain.sh --install-all --no-arch-files --with-gcc --with-mpich; \ fi; \ source ./install/setup; \ cd ../..; \ echo; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${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=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no SHARED := no USE_COSMA := 2.6.1 USE_ELPA := 2021.11.002 USE_FFTW := 3.3.10 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 5.2.3 USE_LIBXSMM := 1.17 USE_OPENBLAS := 0.3.21 USE_PLUMED := 2.8.0 USE_QUIP := b4336484fb65b0e73211a8f920ae4361c7c353fd USE_SCALAPACK := 2.1.0 USE_SIRIUS := 7.3.1 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 CC := mpicc FC := mpif90 LD := mpif90 AR := ar -r CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=native DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__HAS_IEEE_EXCEPTIONS DFLAGS += -D__MPI_VERSION=3 DFLAGS += -D__MAX_CONTR=$(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 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 LDFLAGS += -fsanitize=leak 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 CFLAGS += $(DFLAGS) 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 ('PSI Environment Module') 11.2.0 Copyright (C) 2021 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (psmp) =========== mpicc --version gcc ('PSI Environment Module') 11.2.0 Copyright (C) 2021 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== 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 3) git/2.33.1 5) gcc/11.2.0 2) TclTk/8.6.9 4) cmake/3.20.5 -------------------------- 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 # leaks related to ELPA leak:cublasXtDeviceSelect # 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 ------------------------------ 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 581 seconds make -j 52 ARCH=Linux-gnu-x86_64 VERSION=psmp DO_CHECKS=yes went fine (114 warnings) ----------------------------- CP2K binary ------------------------------ ldd /data/user/krack/rt/gnu-latest-mpich/cp2k/exe/Linux-gnu-x86_64/cp2k.psmp linux-vdso.so.1 => (0x00007ffd8db14000) liblsan.so.0 => /opt/psi/Programming/gcc/11.2.0/lib64/liblsan.so.0 (0x00002b5f785a2000) libz.so.1 => /lib64/libz.so.1 (0x00002b5f79093000) libdl.so.2 => /lib64/libdl.so.2 (0x00002b5f792a9000) libstdc++.so.6 => /opt/psi/Programming/gcc/11.2.0/lib64/libstdc++.so.6 (0x00002b5f794ad000) libmpifort.so.12 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/lib/libmpifort.so.12 (0x00002b5f783bb000) libmpi.so.12 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/lib/libmpi.so.12 (0x00002b5f798cb000) libgfortran.so.5 => /opt/psi/Programming/gcc/11.2.0/lib64/libgfortran.so.5 (0x00002b5f7a361000) libm.so.6 => /lib64/libm.so.6 (0x00002b5f7a799000) libgomp.so.1 => /opt/psi/Programming/gcc/11.2.0/lib64/libgomp.so.1 (0x00002b5f7aa9b000) libgcc_s.so.1 => /opt/psi/Programming/gcc/11.2.0/lib64/libgcc_s.so.1 (0x00002b5f7acdc000) libquadmath.so.0 => /opt/psi/Programming/gcc/11.2.0/lib64/libquadmath.so.0 (0x00002b5f7aef4000) libpthread.so.0 => /lib64/libpthread.so.0 (0x00002b5f7b13a000) libc.so.6 => /lib64/libc.so.6 (0x00002b5f7b356000) /lib64/ld-linux-x86-64.so.2 (0x00002b5f7837e000) librt.so.1 => /lib64/librt.so.1 (0x00002b5f7b724000) libpciaccess.so.0 => /lib64/libpciaccess.so.0 (0x00002b5f7b92c000) libxml2.so.2 => /lib64/libxml2.so.2 (0x00002b5f7bb36000) liblzma.so.5 => /lib64/liblzma.so.5 (0x00002b5f7bea0000) ------------------------------------------------------------------------ *************************** 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-2022-09-01_08-57-49 MPI exec: ['srun', '--exclusive'] 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 ------------------------------------------------------------------------ Copying test files ... done Skipping TMC/regtest_ana_on_the_fly because its requirements are not satisfied. Launched 321 test directories and 13 worker... >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-grad-laplace H2O_br89_mp2.inp - RUNTIME FAIL ( 3.71 sec) CH_br89_mp2.inp - RUNTIME FAIL ( 2.92 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-grad-laplace (1 of 321) done in 6.64 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-stress-numer-laplace H2O_br89_mp2_numer.inp - RUNTIME FAIL ( 3.65 sec) CH3_br89_mp2_numer.inp - RUNTIME FAIL ( 3.03 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-stress-numer-laplace (2 of 321) done in 6.68 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-stress-numer-meta H2O_tpss_mp2_numer.inp - RUNTIME FAIL ( 3.75 sec) CH3_tpss_mp2_numer.inp - RUNTIME FAIL ( 2.99 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-stress-numer-meta (3 of 321) done in 6.74 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-stress-meta H2O_tpss_mp2_an.inp - RUNTIME FAIL ( 3.94 sec) CH3_tpss_mp2_an.inp - RUNTIME FAIL ( 2.94 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-stress-meta (4 of 321) done in 6.87 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-grad-numer-meta H2O_tpss_mp2.inp - RUNTIME FAIL ( 3.96 sec) CH_tpss_mp2.inp - RUNTIME FAIL ( 3.00 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-grad-numer-meta (5 of 321) done in 6.96 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-loc_powf run.inp - RUNTIME FAIL ( 2.85 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-loc_powf (6 of 321) done in 2.85 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-sos-mp2-grad RI_laplace_MP2_H2O.inp - RUNTIME FAIL ( 2.90 sec) RI_laplace_MP2_H2O_degen.inp - RUNTIME FAIL ( 1.90 sec) RI_laplace_MP2_CH3.inp - RUNTIME FAIL ( 2.72 sec) RI_laplace_MP2_H2O_id.inp - RUNTIME FAIL ( 2.93 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-sos-mp2-grad (7 of 321) done in 10.46 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-grad-meta H2O_tpss_mp2.inp - RUNTIME FAIL ( 2.68 sec) CH_tpss_mp2.inp - RUNTIME FAIL ( 1.93 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-grad-meta (8 of 321) done in 4.61 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-ec-force-meta N2_tpss_pade.inp - RUNTIME FAIL ( 3.92 sec) N2_pade_tpss.inp - RUNTIME FAIL ( 2.88 sec) N2_br89_pade.inp - RUNTIME FAIL ( 2.87 sec) N2_pade_br89.inp - RUNTIME FAIL ( 2.57 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-ec-force-meta (9 of 321) done in 12.23 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp - RUNTIME FAIL ( 2.92 sec) CH_grad_admm_numerical.inp - RUNTIME FAIL ( 2.65 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-admm-stress-numer (10 of 321) done in 5.58 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp - RUNTIME FAIL ( 2.89 sec) H2O_grad_admm_default.inp - RUNTIME FAIL ( 2.67 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-admm-grad-numer (11 of 321) done in 5.56 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/UNIT dbt_tas_unittest - OK ( 2.69 sec) libcp2k_unittest - RUNTIME FAIL ( 1.79 sec) parallel_rng_types_unittest - OK ( 2.66 sec) memory_utilities_unittest - OK ( 1.10 sec) dbt_unittest - OK ( 3.86 sec) grid_unittest - OK ( 1.04 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/UNIT (12 of 321) done in 13.14 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp - RUNTIME FAIL ( 2.64 sec) CH3_pbe_mp2_an.inp - RUNTIME FAIL ( 2.25 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-stress-numer (13 of 321) done in 4.89 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp - RUNTIME FAIL ( 2.62 sec) CH_pbe_mp2.inp - RUNTIME FAIL ( 1.94 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-grad-numer (14 of 321) done in 4.57 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-grad-2 O2_dyn.inp - RUNTIME FAIL ( 3.18 sec) O2_dyn_mme.inp - RUNTIME FAIL ( 1.94 sec) CH_dyn_screen.inp - RUNTIME FAIL ( 2.54 sec) MOM_MP2_geoopt.inp - RUNTIME FAIL ( 2.89 sec) H2O_MD_mme.inp - RUNTIME FAIL ( 2.63 sec) O2_dyn_ri-hfx.inp - RUNTIME FAIL ( 2.70 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-grad-2 (15 of 321) done in 15.87 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-grad-solvers H2O_grad_cg.inp - RUNTIME FAIL ( 3.46 sec) H2O_grad_sd.inp - RUNTIME FAIL ( 1.95 sec) H2O_grad_pr.inp - RUNTIME FAIL ( 2.34 sec) H2O_grad_richardson.inp - RUNTIME FAIL ( 2.86 sec) H2O_grad_cg_enforce.inp - RUNTIME FAIL ( 2.62 sec) H2O_grad_cg_recalc.inp - RUNTIME FAIL ( 2.71 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-grad-solvers (16 of 321) done in 15.95 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-rpa-cubic-scaling-2 H2O_md.inp - RUNTIME FAIL ( 3.59 sec) H2O_md_periodic.inp - RUNTIME FAIL ( 3.01 sec) H2O_dh_admm.inp - RUNTIME FAIL ( 2.88 sec) H2O_dh_meta.inp - RUNTIME FAIL ( 2.54 sec) H2O_dh_stress.inp - RUNTIME FAIL ( 1.98 sec) CH3_md_admm.inp - RUNTIME FAIL ( 2.28 sec) CH3_md_periodic.inp - RUNTIME FAIL ( 3.02 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-rpa-cubic-scaling-2 (17 of 321) done in 19.29 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp - RUNTIME FAIL ( 2.31 sec) opt_basis_O_auto_gen.inp - RUNTIME FAIL ( 2.30 sec) opt_basis_O_num_func.inp - RUNTIME FAIL ( 2.80 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-ri-mp2-opt (18 of 321) done in 7.41 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-2022-09-01_08-57-49/QS/regtest-double-hybrid-grad-laplace/H2O_br89_mp2.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.9 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:05 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-grad-laplace/CH_br89_mp2.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.22 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:08 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-stress-numer-laplace/H2O_br89_mp2_numer.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.8 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:05 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-stress-numer-laplace/CH3_br89_mp2_numer.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.21 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:08 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-stress-numer-meta/H2O_tpss_mp2_numer.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.10 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:05 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-stress-numer-meta/CH3_tpss_mp2_numer.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.23 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:08 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-stress-meta/H2O_tpss_mp2_an.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.11 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:06 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-stress-meta/CH3_tpss_mp2_an.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.25 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:09 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-grad-numer-meta/H2O_tpss_mp2.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.13 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:06 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-grad-numer-meta/CH_tpss_mp2.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.26 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:09 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-loc_powf/run.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.35 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:11 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.2 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:05 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O_degen.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.15 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:07 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-sos-mp2-grad/RI_laplace_MP2_CH3.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.28 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:09 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O_id.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.41 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:12 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-grad-meta/H2O_tpss_mp2.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.34 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:11 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-grad-meta/CH_tpss_mp2.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.47 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:13 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-ec-force-meta/N2_tpss_pade.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.12 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:06 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-ec-force-meta/N2_pade_tpss.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.24 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:08 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-ec-force-meta/N2_br89_pade.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.37 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:11 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-ec-force-meta/N2_pade_br89.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.51 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:14 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-admm-stress-numer/H2O_grad_admm_numerical.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.38 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:12 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-admm-stress-numer/CH_grad_admm_numerical.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.52 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:14 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-admm-grad-numer/CH_grad_admm_default.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.39 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:12 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-admm-grad-numer/H2O_grad_admm_default.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.53 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:14 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/UNIT/libcp2k_unittest.out Unit test starts ... Testing cp_c_get_version(): CP2K version 2022.1 (Development Version). Unit test starts ... Testing cp_c_get_version(): CP2K version 2022.1 (Development Version). ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.14 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:06 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-stress-numer/H2O_pbe_mp2_an.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.49 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:14 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-stress-numer/CH3_pbe_mp2_an.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.63 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:16 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-grad-numer/H2O_pbe_mp2.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.54 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:15 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-double-hybrid-grad-numer/CH_pbe_mp2.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.67 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:17 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-grad-2/O2_dyn.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.4 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:05 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-grad-2/O2_dyn_mme.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.17 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:07 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-grad-2/CH_dyn_screen.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.30 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:09 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-grad-2/MOM_MP2_geoopt.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.42 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:12 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-grad-2/H2O_MD_mme.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.55 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:15 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-grad-2/O2_dyn_ri-hfx.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.69 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:18 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-grad-solvers/H2O_grad_cg.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.5 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:05 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-grad-solvers/H2O_grad_sd.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.18 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:07 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-grad-solvers/H2O_grad_pr.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.31 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:09 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-grad-solvers/H2O_grad_richardson.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.44 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:12 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-grad-solvers/H2O_grad_cg_enforce.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.56 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:15 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-mp2-grad-solvers/H2O_grad_cg_recalc.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.70 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:18 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-rpa-cubic-scaling-2/H2O_md.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.7 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:05 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-rpa-cubic-scaling-2/H2O_md_periodic.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.20 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:08 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-rpa-cubic-scaling-2/H2O_dh_admm.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.33 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:11 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-rpa-cubic-scaling-2/H2O_dh_meta.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.48 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:14 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-rpa-cubic-scaling-2/H2O_dh_stress.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.60 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:16 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-rpa-cubic-scaling-2/CH3_md_admm.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.74 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:18 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-rpa-cubic-scaling-2/CH3_md_periodic.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.87 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:21 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-ri-mp2-opt/opt_basis_O_ext_init.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.66 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:17 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-ri-mp2-opt/opt_basis_O_auto_gen.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.79 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:19 *** srun: error: merlin-c-010: tasks 0-1: Killed Runtime failure with code 137. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_08-57-49/QS/regtest-ri-mp2-opt/opt_basis_O_num_func.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:83 * ******************************************************************************* ===== Routine Calling Stack ===== 1 create_cp2k_root_section 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 6435973.92 ON merlin-c-010 CANCELLED AT 2022-09-01T08:58:22 *** srun: error: merlin-c-010: tasks 0-1: 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=3.96, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=3.95, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=3.93, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=3.87, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=3.68, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=3.02, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 52 Number of WRONG tests 0 Number of CORRECT tests 5 Total number of tests 57 Summary: correct: 5 / 57; failed: 52; 1min Status: FAILED *************************** Testing ended ****************************** Finished batch job rt-Linux-gnu-x86_64-latest-mpich-psmp with the job id 6435973 (merlin) on cluster merlin6 after 615 seconds at Thu Sep 1 08:58:22 CEST 2022