CP2K update check started on merlin-l-001.psi.ch at 2023-06-23 20:55:13+02:00 for rt-Linux-gnu-x86_64-latest-mpich-psmp From https://github.com/cp2k/cp2k 6ad6eaa91..08caac2dc master -> origin/master Fetching submodule exts/dbcsr Fetching submodule exts/dbcsr/tools/build_utils/fypp Fetching submodule tools/prettify/fprettify Updating 6ad6eaa91..08caac2dc Fast-forward src/CMakeLists.txt | 1 + src/core_ppnl.F | 110 +- src/input_constants.F | 5 +- src/input_cp2k_mp2.F | 31 +- src/mp2_integrals.F | 2 +- src/mp2_setup.F | 4 + src/mp2_types.F | 5 +- src/rpa_gw.F | 754 ++++++++- src/rpa_gw_kpoints_util.F | 59 +- src/sap_kind_types.F | 8 + src/subsys/external_potential_soc_parameters.F | 2157 ++++++++++++++++++++++++ src/subsys/external_potential_types.F | 42 +- tests/QS/regtest-gw-kpoints/G0W0_IH_SOC.inp | 81 + tests/QS/regtest-gw-kpoints/REGTEST_BASIS_I | 6 + tests/QS/regtest-gw-kpoints/TEST_FILES | 1 + tests/TEST_TYPES | 3 +- 16 files changed, 3161 insertions(+), 108 deletions(-) create mode 100644 src/subsys/external_potential_soc_parameters.F create mode 100644 tests/QS/regtest-gw-kpoints/G0W0_IH_SOC.inp create mode 100644 tests/QS/regtest-gw-kpoints/REGTEST_BASIS_I 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. CommitSHA: 08caac2dcc6129ef8cb92646c57da6448ab0b290 CommitTime: 2023-06-23 20:44:31 +0200 CommitAuthor: Jan Wilhelm CommitAuthorEmail: JWilhelm@users.noreply.github.com CommitSubject: Splitting of electronic states due to spin-orbit coupling # CP2K source was changed CommitSHA: 08caac2dcc6129ef8cb92646c57da6448ab0b290 CommitDate: 2023-06-23 CommitTime: 20:44:31 MPI is detected and defaults to MPICH 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 8 processes for target native. ==================== Installing GCC ==================== gcc-12.3.0 is already installed, skipping it. gcc is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.3.0/bin/gcc g++ is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.3.0/bin/g++ gfortran is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.3.0/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-3.26.3 is already installed, skipping it. Step cmake took 0.00 seconds. ==================== Installing MPICH ==================== mpich-4.0.3 is already installed, skipping it. Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-4.0.3/bin Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-4.0.3/lib Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-4.0.3/include mpiexec is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-4.0.3/bin/mpiexec mpicc is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-4.0.3/bin/mpicc mpicxx is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-4.0.3/bin/mpicxx mpifort is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-4.0.3/bin/mpifort Step mpich took 0.00 seconds. ==================== Installing OpenBLAS ==================== openblas-0.3.23 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 1.00 seconds. ==================== Installing LIBINT ==================== libint-2.6.0 is already installed, skipping it. Step libint took 0.00 seconds. ==================== Installing LIBXC ==================== libxc-6.2.2 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-2.6.6 is already installed, skipping it. Step cosma took 0.00 seconds. ==================== Installing ELPA ==================== elpa-2022.11.001 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 1.00 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-2.8.2 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-1.5.5 is already installed, skipping it. Step spla took 1.00 seconds. ==================== Installing SIRIUS ==================== sirius_dist-7.4.3 is already installed, skipping it. Step sirius took 0.00 seconds. Starting batch job rt-Linux-gnu-x86_64-latest-mpich-psmp with the job id 10022064 (merlin) on cluster merlin6 at Fri Jun 23 21:07:48 CEST 2023 44 tasks with 1 tasks per core and 2 threads per task have been allocated on 1 nodes Node list: merlin-c-007 MPI is detected and defaults to MPICH 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 88 processes for target native. ==================== Installing GCC ==================== gcc-12.3.0 is already installed, skipping it. gcc is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.3.0/bin/gcc g++ is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.3.0/bin/g++ gfortran is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.3.0/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-3.26.3 is already installed, skipping it. Step cmake took 0.00 seconds. ==================== Installing MPICH ==================== mpich-4.0.3 is already installed, skipping it. Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-4.0.3/bin Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-4.0.3/lib Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-4.0.3/include mpiexec is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-4.0.3/bin/mpiexec mpicc is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-4.0.3/bin/mpicc mpicxx is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-4.0.3/bin/mpicxx mpifort is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-4.0.3/bin/mpifort Step mpich took 1.00 seconds. ==================== Installing OpenBLAS ==================== openblas-0.3.23 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-6.2.2 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-2.6.6 is already installed, skipping it. Step cosma took 1.00 seconds. ==================== Installing ELPA ==================== elpa-2022.11.001 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-2.8.2 is already installed, skipping it. Step plumed took 1.00 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 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-1.5.5 is already installed, skipping it. Step spla took 1.00 seconds. ==================== Installing SIRIUS ==================== sirius_dist-7.4.3 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 Run always the following command before using the CP2K binary source /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/setup --------------------------- GIT ------------------------------------------ CommitSHA: 08caac2dcc6129ef8cb92646c57da6448ab0b290 Commmit SHA of submodule in tools/prettify/fprettify: 71781aaaa0cd513e0e25093a3b69fbdd778e8409 Commmit SHA of submodule in exts/dbcsr: 2d009cd8d81470bbb64f0687765bcb4eb9189a8f Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 724fb01fc95a183ba9b63747abba1176e9f95463 CommitTime: 2023-06-23 20:44:31 +0200 CommitAuthor: Jan Wilhelm CommitAuthorEmail: JWilhelm@users.noreply.github.com CommitSubject: Splitting of electronic states due to spin-orbit coupling ------------------------- System information ----------------------------- Linux 3.10.0-1160.80.1.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 1543904 1543904 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 1543904 1543904 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 12.3.0, MPICH 4.0.3 and OpenMPI 4.1.4, # ScaLAPACK 2.2.1, OpenBLAS 0.3.23, FFTW 3.3.10, LIBINT 2.6.0, # LIBXC 6.2.2, ELPA 2022.11.001, PLUMED 2.8.2, SPGLIB 1.16.2, # LIBVORI 220621, GSL 2.7, COSMA 2.6.6, SIRIUS 7.4.3, 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. # # Last update: 21.05.2023 # # \ 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; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ 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"; \ echo; \ echo "Run always the following command before using the CP2K binary"; \ echo " source ${PWD}/tools/toolchain/install/setup"; \ echo; \ return # Set options DO_CHECKS := no SHARED := no TARGET_CPU := native USE_COSMA := 2.6.6 USE_ELPA := 2022.11.001 USE_FFTW := 3.3.10 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBTORCH := 1.12.1 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_OPENBLAS := 0.3.23 USE_PLUMED := 2.8.2 USE_QUIP := 0.9.10 USE_SCALAPACK := 2.2.1 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 CC := mpicc FC := mpifort LD := mpifort AR := ar -r CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(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 += $(LIBINT_LIB)/libint2.a endif endif ifneq ($(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 else LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.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) =========== mpifort --version GNU Fortran (GCC) 12.3.0 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) 12.3.0 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 3.9.10 ----------------------- External Modules --------------------------------- Discovering programs ... DBCSR Version: 2.5.0 (2022-12-27) ---------------------------- Modules ------------------------------------- Currently Loaded Modulefiles: 1) binutils/2.37 2) TclTk/8.6.9 3) git/2.37.0 4) Python/3.9.10 ------------------------------ Make CP2K ------------------------------- make -j 88 ARCH=Linux-gnu-x86_64 VERSION=psmp DO_CHECKS=no distclean >/shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/make.out 2>&1 make -j 88 ARCH=Linux-gnu-x86_64 VERSION=psmp DO_CHECKS=no >>/shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/make.out 2>&1 Compilation took 582 seconds make -j 88 ARCH=Linux-gnu-x86_64 VERSION=psmp DO_CHECKS=no went fine (150 warnings) ----------------------------- CP2K binary ------------------------------ ldd /data/user/krack/rt/gnu-latest-mpich/cp2k/exe/Linux-gnu-x86_64/cp2k.psmp linux-vdso.so.1 => (0x00007ffe47c8b000) libz.so.1 => /usr/lib64/libz.so.1 (0x00002b9d464e8000) libdl.so.2 => /usr/lib64/libdl.so.2 (0x00002b9d466fe000) libstdc++.so.6 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.3.0/lib64/libstdc++.so.6 (0x00002b9d46902000) libmpifort.so.12 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-4.0.3/lib/libmpifort.so.12 (0x00002b9d462ea000) libmpi.so.12 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-4.0.3/lib/libmpi.so.12 (0x00002b9d46b27000) libgfortran.so.5 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.3.0/lib64/libgfortran.so.5 (0x00002b9d492c2000) libm.so.6 => /usr/lib64/libm.so.6 (0x00002b9d4958f000) libgomp.so.1 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.3.0/lib64/libgomp.so.1 (0x00002b9d463de000) libgcc_s.so.1 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.3.0/lib64/libgcc_s.so.1 (0x00002b9d46427000) libquadmath.so.0 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.3.0/lib64/libquadmath.so.0 (0x00002b9d46448000) libpthread.so.0 => /usr/lib64/libpthread.so.0 (0x00002b9d49891000) libc.so.6 => /usr/lib64/libc.so.6 (0x00002b9d49aad000) /lib64/ld-linux-x86-64.so.2 (0x00002b9d462c4000) libhwloc.so.5 => /usr/lib64/libhwloc.so.5 (0x00002b9d49e7b000) libucp.so.0 => /usr/lib64/libucp.so.0 (0x00002b9d4a0b8000) libucs.so.0 => /usr/lib64/libucs.so.0 (0x00002b9d4a37a000) libxpmem.so.0 => /usr/lib64/libxpmem.so.0 (0x00002b9d4a6fb000) libpciaccess.so.0 => /usr/lib64/libpciaccess.so.0 (0x00002b9d4a8fe000) librt.so.1 => /usr/lib64/librt.so.1 (0x00002b9d4ab08000) libnuma.so.1 => /usr/lib64/libnuma.so.1 (0x00002b9d4ad10000) libltdl.so.7 => /usr/lib64/libltdl.so.7 (0x00002b9d4af1c000) libuct.so.0 => /usr/lib64/libuct.so.0 (0x00002b9d4b126000) libucm.so.0 => /usr/lib64/libucm.so.0 (0x00002b9d4b35e000) ------------------------------------------------------------------------ *************************** Testing started **************************** ----------------------------- Settings --------------------------------- MPI ranks: 2 OpenMP threads: 2 GPU devices: 0 Workers: 22 Timeout [s]: 400 Work base dir: /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30 MPI exec: ['srun', '--exclusive', '--cpus-per-task=2'] Smoke test: False Valgrind: False Keepalive: True Flag slow: False Debug: False ARCH: Linux-gnu-x86_64 VERSION: psmp Flags: omp,libint,fftw3,libxc,pexsi,elpa,parallel,scalapack,cosma,quip,xsmm,max_contr=4,plumed2,has_ieee_exceptions,spglib,sirius,libvori,libbqb,libvdwxc ------------------------------------------------------------------------ Copying test files ... done Skipping UNIT/nequip_unittest because its requirements are not satisfied. Skipping TMC/regtest_ana_on_the_fly because its requirements are not satisfied. Skipping Fist/regtest-nequip because its requirements are not satisfied. Skipping Fist/regtest-allegro because its requirements are not satisfied. Launched 343 test directories and 22 worker... >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-wfn-restart H2O-wfn-restart-check.inp -17.15216015 OK ( 0.24 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-wfn-restart (1 of 343) done in 0.24 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.10 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/UNIT/memory_utilities_unittest (2 of 343) done in 1.10 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/UNIT/dbt_tas_unittest dbt_tas_unittest - OK ( 3.34 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/UNIT/dbt_tas_unittest (3 of 343) done in 3.34 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 3.96 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/UNIT/libcp2k_unittest (4 of 343) done in 3.96 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/UNIT/grid_unittest grid_unittest - OK ( 4.23 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/UNIT/grid_unittest (5 of 343) done in 4.23 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 4.34 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/UNIT/parallel_rng_types_unittest (6 of 343) done in 4.34 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/UNIT/dbt_unittest dbt_unittest - OK ( 4.77 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/UNIT/dbt_unittest (7 of 343) done in 4.77 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-double-hybrid-stress-numer-meta H2O_tpss_mp2_numer.inp 25.48475769 OK ( 2.62 sec) CH3_tpss_mp2_numer.inp -1.978803939 OK ( 3.88 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-double-hybrid-stress-numer-meta (8 of 343) done in 6.50 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-double-hybrid-stress-meta H2O_tpss_mp2_an.inp 25.48691942 OK ( 2.37 sec) CH3_tpss_mp2_an.inp -2.548305507 OK ( 4.01 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-double-hybrid-stress-meta (9 of 343) done in 6.38 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-double-hybrid-stress-numer-laplace H2O_br89_mp2_numer.inp 25.54239948 OK ( 3.48 sec) CH3_br89_mp2_numer.inp -2.036081341 OK ( 4.48 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-double-hybrid-stress-numer-laplace (10 of 343) done in 7.96 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp -0.5900544892 OK ( 2.05 sec) CH3_pbe_mp2_an.inp -2.463590863 OK ( 3.26 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-double-hybrid-stress-numer (11 of 343) done in 5.31 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-double-hybrid-grad-laplace H2O_br89_mp2.inp -17.15257682 OK ( 5.86 sec) CH_br89_mp2.inp -6.993666589 OK ( 11.51 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-double-hybrid-grad-laplace (12 of 343) done in 17.38 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp 12.13379379 OK ( 8.72 sec) CH_grad_admm_numerical.inp -12.59615 OK ( 8.16 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-admm-stress-numer (13 of 343) done in 16.87 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-double-hybrid-grad-meta H2O_tpss_mp2.inp -17.1599027 OK ( 6.65 sec) CH_tpss_mp2.inp -7.008734724 OK ( 11.21 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-double-hybrid-grad-meta (14 of 343) done in 17.85 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-double-hybrid-grad-numer-meta H2O_tpss_mp2.inp -17.15988541 OK ( 7.31 sec) CH_tpss_mp2.inp -7.570243541 OK ( 11.57 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-double-hybrid-grad-numer-meta (15 of 343) done in 18.88 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp -5.868029711 OK ( 11.53 sec) H2O_grad_admm_default.inp -17.00479536 OK ( 8.50 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-admm-grad-numer (16 of 343) done in 20.03 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ec-meta N2_pade_tpss.inp -19.52954681 OK ( 1.84 sec) N2_tpss_pade.inp -19.79549239 OK ( 2.93 sec) N2_pade_br89.inp -19.51904404 OK ( 1.94 sec) N2_br89_pade.inp -19.79537031 OK ( 4.35 sec) N2_pade_tpss_stress.inp -501.9698655 OK ( 2.24 sec) N2_tpss_pade_stress.inp -502.6524013 OK ( 3.20 sec) N2_pade_br89_stress.inp -503.2732521 OK ( 2.27 sec) N2_br89_pade_stress.inp -502.5432922 OK ( 4.37 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ec-meta (17 of 343) done in 23.13 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp -17.49878265 OK ( 7.99 sec) CH_pbe_mp2.inp -7.566477297 OK ( 8.20 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-double-hybrid-grad-numer (18 of 343) done in 16.19 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-loc_powf run.inp 94.87436555 OK ( 24.27 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-loc_powf (19 of 343) done in 24.27 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -0.5900565568 OK ( 1.62 sec) CH3_pbe_mp2_an.inp -2.463590863 OK ( 2.79 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-double-hybrid-stress (20 of 343) done in 4.41 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-sos-mp2-grad RI_laplace_MP2_H2O.inp -17.12960393 OK ( 6.95 sec) RI_laplace_MP2_H2O_degen.inp -17.12960353 OK ( 6.98 sec) RI_laplace_MP2_CH3.inp -7.097559569 OK ( 9.95 sec) RI_laplace_MP2_H2O_id.inp -17.12821381 OK ( 6.76 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-sos-mp2-grad (21 of 343) done in 30.64 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-admm-libxc H2O-BP-PBEX.inp -17.17292555 OK ( 4.11 sec) H2O-BP-OPTX.inp -17.17308288 OK ( 3.74 sec) H2O-BP-BECKEX.inp -17.17219212 OK ( 2.44 sec) H2O-BP-Coul.inp -17.17292555 OK ( 2.38 sec) H2O-BP-sr.inp -16.71207469 OK ( 3.39 sec) H2O-BP-lr.inp -16.68987157 OK ( 3.07 sec) H2O-BP-cl.inp -17.63507875 OK ( 3.25 sec) H2O-BP-cl-trunc.inp -17.62988499 OK ( 4.71 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-admm-libxc (22 of 343) done in 27.09 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp -8.793874408 OK ( 5.14 sec) CH_stress_admm_none.inp -3.609428604 OK ( 6.42 sec) H2O_stress_admm.inp -9.357495738 OK ( 5.69 sec) CH_stress_admm.inp -3.521392931 OK ( 6.99 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-admm-stress (23 of 343) done in 24.24 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.16010485 OK ( 3.87 sec) Cubic_RPA_H2O_check_filtering.inp -17.16010483 OK ( 3.31 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932 OK ( 2.64 sec) Cubic_RPA_CH3.inp -7.414901056 OK ( 4.50 sec) Cubic_RPA_H2O_standard_svd.inp -17.16010485 OK ( 2.92 sec) RPA_kpoints_H2O.inp -17.38389008 OK ( 2.12 sec) RPA_kpoints_H2O_batched.inp -17.38389011 OK ( 4.87 sec) Cubic_RPA_H2O_admm.inp -17.14706579 OK ( 4.64 sec) Cubic_RPA_CH3_ri-hfx.inp -7.414775788 OK ( 4.20 sec) Cubic_RPA_H2O_ri-hfx.inp -17.15986502 OK ( 2.98 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rpa-cubic-scaling (24 of 343) done in 36.06 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp -0.09704622663 OK ( 5.84 sec) opt_basis_O_auto_gen.inp -0.09700205239 OK ( 6.15 sec) opt_basis_O_num_func.inp -0.0970656062 OK ( 5.37 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ri-mp2-opt (25 of 343) done in 17.37 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.49878265 OK ( 5.16 sec) CH_pbe_mp2.inp -7.494305861 OK ( 8.79 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-double-hybrid-grad (26 of 343) done in 13.95 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ri-rpa-grad RI_RPA_grad_MP2_H2O.inp -16.99462224 OK ( 10.03 sec) RI_RPA_grad_MP2_CH3.inp -7.515607385 OK ( 9.97 sec) RI_RPA_grad_MP2_H2O_HF_PBE.inp -17.05784304 OK ( 12.95 sec) RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp -17.06623289 OK ( 7.52 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ri-rpa-grad (27 of 343) done in 40.47 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rma H2O-32-dftb-ls-2_mult.inp -32.57418728 OK ( 0.49 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 0.35 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 1.70 sec) H2O-OT-ASPC-1_clusters.inp -17.13993295 OK ( 1.80 sec) H2-big-nimages.inp -27.80842206 OK ( 0.89 sec) H2-big-nimages_clusters.inp -27.80842206 OK ( 0.88 sec) H2O_grad_gpw.inp -16.99004949 OK ( 7.20 sec) H2O-6.inp -17.14603642 OK ( 0.38 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rma (28 of 343) done in 13.68 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp -9.326270696 OK ( 4.72 sec) CH_mp2_lr.inp -5.767671299 OK ( 6.95 sec) H2O_mp2_lr_Coulomb_metric.inp -9.324786141 OK ( 4.94 sec) H2O_mp2_mix_cl.inp -8.270687312 OK ( 5.30 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-lr-stress (29 of 343) done in 21.91 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-dcdft-hfx N2_t01.inp -19.83213121 OK ( 2.86 sec) N2_t02.inp -19.83386918 OK ( 4.78 sec) N2_t03.inp -19.84456739 OK ( 4.99 sec) N2_t04.inp -19.82880835 OK ( 5.99 sec) N2_t05.inp -19.8349936 OK ( 7.76 sec) N2_t06.inp -19.82627479 OK ( 7.39 sec) N2_t07.inp -19.83029645 OK ( 5.50 sec) N2_t08.inp -19.83032231 OK ( 5.55 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-dcdft-hfx (30 of 343) done in 44.82 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp -16.9280599 OK ( 7.53 sec) H2O_mp2_lr_mme.inp -16.85268825 OK ( 7.56 sec) CH_mp2_lr.inp -7.102688861 OK ( 8.08 sec) H2O_mp2_lr_Coulomb_metric.inp - OK ( 7.68 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-lr-grad (31 of 343) done in 30.85 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rma-3D H2O-32-dftb-ls-2_mult.inp -32.57418728 OK ( 0.40 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 0.32 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 1.68 sec) H2-big-nimages.inp -27.80842206 OK ( 0.94 sec) H2O_grad_gpw.inp -16.99004949 OK ( 7.48 sec) H2O-6.inp -17.14603642 OK ( 0.37 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rma-3D (32 of 343) done in 11.20 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-grad-solvers H2O_grad_cg.inp -16.99004981 OK ( 7.90 sec) H2O_grad_sd.inp -16.99004966 OK ( 7.75 sec) H2O_grad_pr.inp -16.99004958 OK ( 7.56 sec) H2O_grad_richardson.inp -16.99005098 OK ( 7.77 sec) H2O_grad_cg_enforce.inp -16.99004981 OK ( 7.45 sec) H2O_grad_cg_recalc.inp -16.99004949 OK ( 7.54 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-grad-solvers (33 of 343) done in 45.97 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.14569122 OK ( 4.49 sec) RI_RPA_H2O_overlap_metric.inp -17.14553885 OK ( 4.18 sec) RI_RPA_CH3.inp -7.415612316 OK ( 5.88 sec) RI_RPA_H2O_SYRK.inp -17.14569122 OK ( 4.60 sec) RI_RPA_minimax_H_atom.inp -0.5101229015 OK ( 2.10 sec) RI_RPA_H2O_minimax.inp -17.14569126 OK ( 4.63 sec) RI_RPA_H2O_PBE0.inp -17.12286363 OK ( 5.00 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.12521782 OK ( 6.99 sec) RI_RPA_H2O_Obara_Saika.inp -17.16020446 OK ( 2.80 sec) RI_RPA_H2O_svd.inp -17.14569122 OK ( 4.58 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.14553012 OK ( 4.10 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ri-rpa (34 of 343) done in 49.35 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 1.70 sec) TMC_ana_density.inp 0.139659294 OK ( 1.28 sec) TMC_ana_G_R.inp 0.005121194206 OK ( 1.34 sec) TMC_ana_dip_cl.inp - OK ( 1.36 sec) TMC_ana_deviation.inp 0.7681257138 OK ( 1.38 sec) TMC_ana_all.inp 0.7681257138 OK ( 1.37 sec) TMC_ana_extend_trajectory.inp - OK ( 1.71 sec) TMC_ana_restart.inp 0.7576606992 OK ( 1.61 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/TMC/regtest_ana_post_proc (35 of 343) done in 11.74 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp -16.85941876 OK ( 6.28 sec) CH_grad_admm_none.inp -5.846828572 OK ( 10.09 sec) H2O_grad_admm.inp -16.87978481 OK ( 6.41 sec) CH_grad_admm.inp -5.847426937 OK ( 8.15 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-admm-grad (36 of 343) done in 30.93 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/LIBTEST/libvori test_01.inp - OK ( 9.95 sec) test_02.inp - OK ( 14.00 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/LIBTEST/libvori (37 of 343) done in 23.95 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 3.12 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 10.02 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-corr_dipm (38 of 343) done in 13.14 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.337744307 OK ( 5.20 sec) H2O-rsLDAlrMP2.inp -17.1388441 OK ( 4.00 sec) H2O-B2P3LYP.inp -17.03098229 OK ( 2.55 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rs-dhft (39 of 343) done in 11.75 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-grad-2 O2_dyn.inp -31.51914825 OK ( 9.08 sec) O2_dyn_mme.inp 0.50585576 OK ( 9.79 sec) CH_dyn_screen.inp -5.700357992 OK ( 7.82 sec) CH_dyn_screen_single_group.inp -5.700357992 OK ( 8.08 sec) MOM_MP2_geoopt.inp -13.96941389 OK ( 7.53 sec) H2O_MD_mme.inp -17.0568076 OK ( 11.87 sec) O2_dyn_ri-hfx.inp -31.51851136 OK ( 7.04 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-grad-2 (40 of 343) done in 61.20 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.86110233 OK ( 6.08 sec) H2O-sos-mp2-lr.inp -16.861067 OK ( 5.49 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-sos-mp2-lr (41 of 343) done in 11.57 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/LIBTEST/libbqb test_01.inp - OK ( 28.12 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/LIBTEST/libbqb (42 of 343) done in 28.12 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/TMC/regtest TMC_walltime.inp 0.7113671193 OK ( 3.23 sec) TMC_1pot_H2ONH4.inp 0.2032876892 OK ( 1.29 sec) TMC_prot_reorder.inp 4.776191085 OK ( 2.57 sec) TMC_atom_swap_test.inp 0.8489590588 OK ( 1.38 sec) TMC_PT.inp 0.5502905115 OK ( 1.51 sec) TMC_NPT.inp 4.418352709 OK ( 1.65 sec) TMC_NPT_2pot.inp 4.768287629 OK ( 2.17 sec) TMC_NPT_2pot_2.inp 4.765842616 OK ( 1.93 sec) TMC_NPT_2pot_PT.inp 4.785570832 OK ( 2.30 sec) TMC_sub_box.inp - OK ( 2.03 sec) TMC_test_restart_0.inp 0.5647552594 OK ( 1.51 sec) TMC_test_restart_1.inp 0.5521805034 OK ( 1.31 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/TMC/regtest (43 of 343) done in 22.88 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-negf li_chain.inp - OK ( 5.45 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-negf (44 of 343) done in 5.45 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-cdft-hirshfeld-3 HeH-noconstraint.inp 0.1450972684 OK ( 1.40 sec) HeH-cdft-1.inp 0.1552195047 OK ( 1.22 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-cdft-hirshfeld-3 (45 of 343) done in 2.62 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.31424572 OK ( 2.60 sec) RPA_AXK_H2O_svd.inp -17.31424471 OK ( 2.60 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ri-rpa-axk (46 of 343) done in 5.20 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.010674466 OK ( 1.40 sec) He+-noconstraint.inp -2.050079345 OK ( 0.37 sec) H-noconstraint.inp -0.4573446578 OK ( 0.36 sec) HeH-cdft-1.inp 1.135281643 OK ( 0.33 sec) HeH-cdft-2.inp 1.681172869 OK ( 0.31 sec) HeH-cdft-3.inp 1.197176183 OK ( 0.35 sec) HeH-cdft-4.inp 1.567706386 OK ( 0.36 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-cdft-hirshfeld (47 of 343) done in 3.48 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp - RUNTIME FAIL ( 6.72 sec) H2O-mp2-gpw-lr.inp -16.9640689 OK ( 2.63 sec) H2O-ri-mp2-lr.inp -16.86182188 OK ( 3.56 sec) H2O-ri-mp2-lr-mme.inp -16.85618539 OK ( 2.51 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-lr (48 of 343) done in 15.43 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-negf-fft li_chain_kp.inp - OK ( 8.91 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-negf-fft (49 of 343) done in 8.91 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.010674466 OK ( 1.39 sec) HeH-cdft-state-1.inp 0.1610583372 OK ( 0.77 sec) HeH-cdft-state-2.inp 1.84971097 OK ( 1.45 sec) HeH-mixed-cdft-1.inp 204.3571383 OK ( 0.60 sec) HeH-mixed-cdft-2.inp 154.1498191 OK ( 0.52 sec) HeH-mixed-cdft-3.inp -2.804776098 OK ( 0.53 sec) HeH-mixed-cdft-8.inp 204.3571383 OK ( 0.33 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-cdft-hirshfeld-2 (50 of 343) done in 5.59 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -0.9857597201 OK ( 6.67 sec) Cubic_RPA_RSE_H2.inp -1.169521791 OK ( 1.85 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ri-rpa-rse (51 of 343) done in 8.51 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254 OK ( 0.30 sec) simple_non-ortho_grid_validate.inp -18.04976254 OK ( 0.37 sec) simple_non-ortho_grid_ref.inp -18.04976254 OK ( 0.29 sec) simple_non-ortho_grid_cpu.inp -18.04976254 OK ( 0.28 sec) simple_non-ortho_grid_dgemm.inp -18.05635371 OK ( 0.37 sec) simple_ortho_grid_auto.inp -21.04944231 OK ( 0.60 sec) simple_ortho_grid_validate.inp -21.04944231 OK ( 0.73 sec) simple_ortho_grid_ref.inp -21.04944231 OK ( 0.64 sec) simple_ortho_grid_cpu.inp -21.04944231 OK ( 0.62 sec) simple_ortho_grid_dgemm.inp -21.04944232 OK ( 0.59 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472 OK ( 4.15 sec) H2O-1_non-ortho_grid_cpu.inp -17.17857472 OK ( 3.81 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857473 OK ( 4.00 sec) H2O-1_ortho_grid_auto.inp -17.17857476 OK ( 3.20 sec) H2O-1_ortho_grid_cpu.inp -17.17857476 OK ( 3.04 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476 OK ( 3.13 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-grid (52 of 343) done in 26.15 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rpa-cubic-scaling-2 H2O_md.inp -17.13927411 OK ( 5.07 sec) H2O_md_periodic.inp -17.15231032 OK ( 11.06 sec) H2O_dh_admm.inp -17.3969899 OK ( 6.92 sec) H2O_dh_meta.inp -17.17027964 OK ( 6.50 sec) H2O_dh_stress.inp 24.71513263 OK ( 7.67 sec) CH3_md_admm.inp -7.3584429 OK ( 9.14 sec) CH3_md_periodic.inp -6.82636455 OK ( 11.19 sec) H2O_added_mos.inp - OK ( 8.22 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rpa-cubic-scaling-2 (53 of 343) done in 65.76 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-dcdft-stress N2_t01.inp 32.78410137 OK ( 2.65 sec) N2_t02.inp 32.79152051 OK ( 2.36 sec) N2_t03.inp 32.72614346 OK ( 3.68 sec) N2_t04.inp 32.79152051 OK ( 2.41 sec) N2_t05.inp 27.69731451 OK ( 4.87 sec) N2_t06.inp -502.5303313 OK ( 3.10 sec) N2_t07.inp -503.3707601 OK ( 2.12 sec) N2_t08.inp -502.5249325 OK ( 3.61 sec) N2_t09.inp 68.72133419 OK ( 6.62 sec) N2_t10.inp 69.03318163 OK ( 6.77 sec) N2_t11.inp -460.746607 OK ( 3.79 sec) N2_t12.inp -460.7641711 OK ( 3.54 sec) N2_t13.inp -497.8526901 OK ( 4.26 sec) N2_t14.inp -497.8527173 OK ( 4.45 sec) N2_t15.inp -498.1219704 OK ( 6.66 sec) N2_t16.inp -498.1219693 OK ( 6.89 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-dcdft-stress (54 of 343) done in 67.78 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ec-stress N2_t01.inp 32.64435668 OK ( 1.82 sec) N2_t02.inp 32.64505789 OK ( 2.80 sec) N2_t03.inp 32.58331509 OK ( 3.82 sec) N2_t04.inp 32.70269706 OK ( 2.58 sec) N2_t05.inp -499.9182724 OK ( 6.44 sec) N2_t06.inp -502.6118081 OK ( 6.97 sec) N2_t07.inp -509.7065619 OK ( 1.68 sec) N2_t08.inp -440.0202654 OK ( 1.82 sec) N2_t08b.inp -504.24343 OK ( 2.79 sec) N2_t09.inp -506.2002168 OK ( 4.58 sec) N2_t10.inp -439.5820878 OK ( 3.90 sec) N2_t11.inp -499.2814626 OK ( 4.58 sec) N2_t12.inp -569.3679828 OK ( 9.20 sec) N2_t13.inp -568.6940425 OK ( 7.41 sec) N2_t14.inp -569.2092325 OK ( 7.77 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ec-stress (55 of 343) done in 68.16 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.84782896 OK ( 4.07 sec) H2O-ri-rpa-lr-mme.inp -16.85102758 OK ( 2.43 sec) H2O-rpa-axk-lr.inp -16.84095653 OK ( 8.26 sec) H2O-rpa-cubic-lr.inp -16.86772488 OK ( 4.85 sec) H2O-rpa-cubic-lr-mme.inp -16.85766748 OK ( 2.72 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rpa-lr (56 of 343) done in 22.33 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-dcdft-force N2_t01.inp -19.81197882 OK ( 3.32 sec) N2_t02.inp -19.91899995 OK ( 6.00 sec) N2_t03.inp -19.81087922 OK ( 3.44 sec) N2_t04.inp -19.91950765 OK ( 3.26 sec) N2_t05.inp -19.59707262 OK ( 3.17 sec) N2_t06.inp -19.79453105 OK ( 3.04 sec) N2_t07.inp -19.51844525 OK ( 1.88 sec) N2_t08.inp -19.7947746 OK ( 3.20 sec) N2_t09.inp -19.91097456 OK ( 3.79 sec) N2_t10.inp -19.91089402 OK ( 2.95 sec) N2_t11.inp -19.80703852 OK ( 4.31 sec) N2_t12.inp -19.80703802 OK ( 3.51 sec) N2_t13.inp -19.89045433 OK ( 5.23 sec) N2_t14.inp -19.89046878 OK ( 4.56 sec) N2_t15.inp -19.89446268 OK ( 5.40 sec) N2_t16.inp -19.89447308 OK ( 5.45 sec) N2_t17.inp -19.91707339 OK ( 1.92 sec) N2_t18.inp -19.91707344 OK ( 2.02 sec) dipole.inp - OK ( 2.57 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-dcdft-force (57 of 343) done in 69.03 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-block H2O_block_mp2.inp -17.18255771 OK ( 7.74 sec) CH3_block_mp2.inp -7.284101371 OK ( 4.67 sec) H2O_block_lr.inp -16.85061087 OK ( 4.43 sec) H2O_block_rpa.inp -17.14569122 OK ( 5.80 sec) H2O_block_mp2_grad.inp -16.99004949 OK ( 9.61 sec) H2O_block_sos_mp2_grad.inp -17.12960353 OK ( 8.71 sec) H2O_block_rpa_grad.inp -17.50431504 OK ( 6.40 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-block (58 of 343) done in 47.35 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-stda-force-4 h2o_v01.inp 402.001461 OK ( 13.26 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-stda-force-4 (59 of 343) done in 13.26 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-tddfpt-admm h2o_a01.inp -17.24005865 OK ( 5.17 sec) h2o_a02.inp -17.13768745 OK ( 4.87 sec) h2o_a03.inp -17.20804254 OK ( 10.11 sec) h2o_a04.inp -17.04272709 OK ( 4.41 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-tddfpt-admm (60 of 343) done in 24.56 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-debug-3 h2o_pbe0.inp 0.4119019637 OK ( 4.94 sec) h2o_pbe0_admm.inp 0.4263691899 OK ( 4.00 sec) h2o_HSE06.inp 0.4362638654 OK ( 7.19 sec) h2o_HSE06_admm.inp 0.3816884589 OK ( 9.07 sec) h2o_pbe0TC.inp 0.4301922613 OK ( 6.89 sec) h2o_pbe0TC_admm.inp 0.3903946649 OK ( 3.20 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-debug-3 (61 of 343) done in 35.29 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-stda-force-2 h2o_f09.inp -17.04837819 OK ( 4.64 sec) h2o_f10.inp -16.66860074 OK ( 5.66 sec) h2o_f10b.inp -17.00363265 OK ( 4.49 sec) h2o_f10c.inp -17.1129058 OK ( 6.50 sec) h2o_f11.inp -17.23630838 OK ( 11.31 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-stda-force-2 (62 of 343) done in 32.60 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/SIRIUS/regtest-1 Au.inp -147.2278943 OK ( 10.27 sec) Fe.inp -253.6686376 OK ( 8.68 sec) Fe_dos.inp -253.6686376 OK ( 8.61 sec) He-full-potential.inp -2.835108289 OK ( 12.73 sec) SrVO.inp -156.3871151 OK ( 11.98 sec) LiF.inp -36.65852272 OK ( 3.31 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/SIRIUS/regtest-1 (63 of 343) done in 55.59 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-stda-force-3 h2o_f18.inp -16.6686002 OK ( 9.25 sec) h2o_f19.inp -16.67209151 OK ( 7.93 sec) h2o_f20.inp -16.67215318 OK ( 7.79 sec) h2o_f21.inp -17.01262005 OK ( 3.83 sec) h2o_f22.inp -17.13162782 OK ( 6.58 sec) h2o_f23.inp -17.19069235 OK ( 4.69 sec) h2o_f24.inp -17.19751729 OK ( 8.12 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-stda-force-3 (64 of 343) done in 48.18 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-debug-4 h2o_dip01.inp -0.150643971 OK ( 4.14 sec) h2o_dip02.inp 0.1490383186 OK ( 3.14 sec) h2o_dip03.inp 0.1490383203 OK ( 2.32 sec) h2o_dip04.inp 0.1278917241 OK ( 2.50 sec) h2o_dip05.inp 0.08046314084 OK ( 3.70 sec) h2o_dip06a.inp 0.09406754787 OK ( 4.47 sec) h2o_dip06.inp 0.1132629666 OK ( 5.98 sec) h2o_dip07.inp 0.1712863223 OK ( 3.09 sec) h2o_dip08.inp 0.150416155 OK ( 2.68 sec) h2o_dip09.inp 0.1010812667 OK ( 4.03 sec) h2o_dip10.inp 0.1506442669 OK ( 3.49 sec) h2o_dip11.inp 0.08046596943 OK ( 6.19 sec) h2o_dip11b.inp 0.1046783639 OK ( 5.12 sec) h2o_dip12.inp 0.3800692495 OK ( 5.96 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-debug-4 (65 of 343) done in 56.82 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-stda-force h2o_f01.inp -17.04837835 OK ( 4.79 sec) h2o_f02.inp -17.10271326 OK ( 4.43 sec) h2o_f03.inp -17.00411158 OK ( 4.18 sec) h2o_f04.inp -17.04707452 OK ( 3.56 sec) h2o_f05.inp -17.24250916 OK ( 4.61 sec) h2o_f06.inp -17.24250916 OK ( 4.53 sec) h2o_f07.inp -17.23463663 OK ( 6.41 sec) h2o_f08a.inp -17.23033252 OK ( 6.63 sec) h2o_f08b.inp -17.2320736 OK ( 8.11 sec) CH2O_stda-xtb-s_virtual_shift.inp 0.0779158 OK ( 0.36 sec) water_xTB_virtual_shift.inp 0.236164 OK ( 8.03 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-stda-force (66 of 343) done in 55.62 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/xTB/regtest-2 H2O-field-gopt.inp -5.769708187 OK ( 1.89 sec) H2O-field-gopt-lsd.inp -5.769707972 OK ( 1.91 sec) H2O-field.inp - OK ( 3.46 sec) H2O-field-lsd.inp -5.769592333 OK ( 0.48 sec) HF-field.inp -5.628133293 OK ( 0.88 sec) HF-field-gopt.inp -5.663678311 OK ( 2.10 sec) HF-field-debug.inp - OK ( 4.80 sec) HF-dfilter-debug.inp - OK ( 2.83 sec) HF-dfield-gopt.inp -5.660658889 OK ( 1.07 sec) HF-dfield.inp -5.660522424 OK ( 0.43 sec) HF-dfield-debug.inp - OK ( 2.50 sec) HF-loc-field.inp -5.652863033 OK ( 0.15 sec) HF-loc-field-gopt.inp -5.670046543 OK ( 1.38 sec) HF-loc-field-debug.inp - OK ( 1.17 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/xTB/regtest-2 (67 of 343) done in 25.06 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.14044134 OK ( 1.31 sec) H2O-32-xtb-ls-2.inp -46.14989722 OK ( 0.40 sec) H2O-32-xtb-ls-3.inp -92.31466215 OK ( 0.47 sec) H2O-32-xtb-ls-4.inp -92.31466097 OK ( 0.52 sec) H2O-32-xtb-ls-5.inp -92.31466182 OK ( 0.51 sec) H2O-32-xtb-ls-6.inp -92.31466097 OK ( 0.50 sec) H2O-32-xtb-ls-7.inp -92.3146618 OK ( 0.51 sec) H2O-32-xtb-ls-8.inp -92.31466182 OK ( 0.50 sec) H2O-xtb-tc2-1.inp -92.31466108 OK ( 0.50 sec) H2O-xtb-tc2-2.inp -92.31466108 OK ( 0.49 sec) H2O-32-xtb-trs4.inp -46.14989725 OK ( 0.33 sec) H2O-32-xtb-trs4-dyn.inp -46.14989725 OK ( 0.36 sec) h2o_vib.inp 1465.66469 OK ( 1.53 sec) tmol.inp -41.90845661 OK ( 0.47 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/xTB/regtest-4 (68 of 343) done in 8.42 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/xTB/regtest-3 NdF3.inp -16.3090402 OK ( 0.23 sec) h2o_rtp.inp -5.765391523 OK ( 3.11 sec) h2o_emd.inp -5.766214838 OK ( 2.28 sec) si8_wan.inp -14.36325382 OK ( 1.01 sec) si_kp.inp -14.73032999 OK ( 1.68 sec) tmol.inp -41.90845661 OK ( 0.57 sec) ch2o.inp -7.844565703 OK ( 0.28 sec) ch2o_print.inp -7.844565703 OK ( 0.33 sec) ch2o_cube.inp -7.844565703 OK ( 0.65 sec) ch2o_dens.inp -7.844565703 OK ( 0.84 sec) ch2o_loc.inp -13.55045388 OK ( 0.74 sec) ch2o_mos.inp -7.844565703 OK ( 0.54 sec) si_print.inp -14.73032999 OK ( 1.79 sec) si_band.inp -14.73032999 OK ( 1.43 sec) H2O-geo-pdos.inp -5.768724843 OK ( 0.26 sec) graphite-stm.inp -7.914032283 OK ( 1.74 sec) si_dos.inp -14.73032999 OK ( 1.37 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/xTB/regtest-3 (69 of 343) done in 18.86 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/xTB/regtest-debug ch2o_t01.inp 1.089157505 OK ( 0.44 sec) ch2o_t02.inp 1.089157505 OK ( 0.38 sec) ch2o_t03.inp 1.148191818 OK ( 0.88 sec) ch2o_t04.inp 1.098296622 OK ( 2.54 sec) ch2o_t05.inp 22.68436521 OK ( 0.47 sec) ch2o_t06.inp 22.97618887 OK ( 0.92 sec) ch2o_t07.inp 0.9541018349 OK ( 0.99 sec) ch2o_t08.inp 0.963128389 OK ( 3.53 sec) ch3br_nonbond_2.inp -11.78062819 OK ( 1.01 sec) ch3br_nonbond.inp -11.78062802 OK ( 0.18 sec) ch3br_atprop_nonbond.inp - RUNTIME FAIL ( 2.21 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/xTB/regtest-debug (70 of 343) done in 13.55 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.97332797 OK ( 0.34 sec) H2O-elpa-redistribute-forced.inp -16.97332797 OK ( 0.30 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-elpa-2 (71 of 343) done in 0.64 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/xTB/regtest-1 ch2o.inp -7.844565703 OK ( 1.28 sec) ch2o_geo.inp -7.846529425 OK ( 0.35 sec) ch2o_lsd.inp -7.196501824 OK ( 1.95 sec) ch2o_smear.inp -7.196501824 OK ( 1.68 sec) tmol.inp -41.90845661 OK ( 0.49 sec) h2.inp -1.034582236 OK ( 2.31 sec) h2_kab.inp -0.9981670761 OK ( 2.40 sec) h2o-md.inp -185.1438571 OK ( 6.11 sec) h2o_str.inp - RUNTIME FAIL ( 1.73 sec) h2o_strsym.inp - RUNTIME FAIL ( 1.62 sec) h2o-atprop.inp - RUNTIME FAIL ( 3.23 sec) h2o-atprop0.inp -187.4549931 OK ( 0.84 sec) si_geo.inp -14.51194887 OK ( 1.41 sec) si_kp.inp -14.73191413 OK ( 12.59 sec) h2o_dimer.inp -11.54506384 OK ( 1.27 sec) ghost.inp -1.034582219 OK ( 0.38 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/xTB/regtest-1 (72 of 343) done in 39.63 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/xTB/regtest-stda water_xTB.inp 0.125917 OK ( 6.62 sec) water_xTB_2.inp 0.186821 OK ( 6.10 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/xTB/regtest-stda (73 of 343) done in 12.72 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580811 OK ( 1.53 sec) He2-cdft-diag-1.inp -4.526329437 OK ( 1.72 sec) He2-cdft-diag-2.inp -4.526329531 OK ( 1.76 sec) He2-mixed-cdft-diag-1.inp 444.4931577 OK ( 1.19 sec) He2-mixed-cdft-diag-2.inp 0.1208649337 OK ( 1.13 sec) He2-mixed-cdft-diag-3.inp 444.4934713 OK ( 1.13 sec) He2-mixed-cdft-diag-5.inp 444.4934713 OK ( 1.13 sec) He2-mixed-cdft-diag-6.inp 34.27331399 OK ( 1.16 sec) He2-mixed-cdft-diag-7.inp 535.8698733 OK ( 1.11 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112 OK ( 1.49 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417 OK ( 1.47 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790166 OK ( 1.14 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821225 OK ( 9.28 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335 OK ( 8.18 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075 OK ( 10.81 sec) He2-cdft-alphabeta-diag-md-4.inp -4.04476455 OK ( 9.83 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537 OK ( 5.33 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-cdft-diag (74 of 343) done in 59.42 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-tddfpt-force-2 h2o_f11.inp -17.08499354 OK ( 8.86 sec) h2o_f12.inp -17.23314438 OK ( 6.61 sec) h2o_f13.inp -17.21220473 OK ( 9.77 sec) h2o_f14.inp -17.07269323 OK ( 12.84 sec) h2o_f15.inp -17.18915023 OK ( 5.24 sec) h2o_f16.inp -17.18920547 OK ( 5.59 sec) h2o_f17.inp -17.20476266 OK ( 5.15 sec) h2o_f18.inp -16.70951382 OK ( 8.30 sec) h2o_f19.inp -17.21018149 OK ( 10.29 sec) h2o_f20.inp -17.18911874 OK ( 6.11 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-tddfpt-force-2 (75 of 343) done in 78.75 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-cdft-5 He2H-noconstraint.inp -5.883355211 OK ( 0.65 sec) He2H-cdft-state-1a.inp 1.594524947 OK ( 1.22 sec) He2H-cdft-state-1b.inp 0.5152357833 OK ( 2.29 sec) He2H-cdft-state-2a.inp 1.994632274 OK ( 2.14 sec) He2H-cdft-state-2b.inp 1.852668459 OK ( 1.08 sec) He2H-mixed-cdft-1.inp -6.848137196 OK ( 1.03 sec) He2H-mixed-cdft-2.inp -7.903685239 OK ( 0.98 sec) He2H-mixed-cdft-3.inp -5.780093247 OK ( 0.71 sec) He2H-mixed-cdft-4.inp -6.736747338 OK ( 3.71 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-cdft-5 (76 of 343) done in 13.81 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/xTB/regtest-stda-force h2o_f12.inp -5.850528424 OK ( 7.02 sec) h2o_f13.inp -5.768600886 OK ( 6.06 sec) h2o_f14.inp -5.768600886 OK ( 6.57 sec) h2o_f18.inp -5.769593107 OK ( 7.20 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/xTB/regtest-stda-force (77 of 343) done in 26.85 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-tddfpt-force h2o_f01.inp -16.9707221 OK ( 7.83 sec) h2o_f02.inp -17.00582466 OK ( 6.71 sec) h2o_f03.inp -17.00548875 OK ( 5.75 sec) h2o_f04.inp -17.10679698 OK ( 4.95 sec) h2o_f05.inp -17.09136193 OK ( 6.54 sec) h2o_f06.inp -16.55487975 OK ( 8.40 sec) h2o_f07.inp -17.00806156 OK ( 8.31 sec) h2o_f08.inp -17.12526296 OK ( 4.99 sec) h2o_f09.inp -17.21975281 OK ( 6.34 sec) h2o_f10.inp -17.0295482 OK ( 6.54 sec) h2o_f10b.inp -17.08503047 OK ( 8.06 sec) h2o_tddfpt_newtonx.inp -17.22207884 OK ( 7.89 sec) h2o_statefollow.inp -17.23201552 OK ( 4.34 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-tddfpt-force (78 of 343) done in 86.67 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-almo-strong atomic-water.inp -33.93945472 OK ( 7.05 sec) bn.inp -50.59995923 OK ( 7.45 sec) BNH2-sheet.inp -13.64184838 OK ( 4.53 sec) FH-chain.strong.inp -98.6388508 OK ( 1.87 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-almo-strong (79 of 343) done in 20.90 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-embed H2O_H2_pbe.inp -18.32163639 OK ( 9.19 sec) H2O_H2_pbe_mp2.inp -18.31785125 OK ( 12.09 sec) H2O_H2_pbe_rpa_restart.inp -18.36108568 OK ( 5.23 sec) H2_H4_pbe_pbe0_const_pot.inp -2.07842841 OK ( 5.61 sec) H_H_pbe_pbe0_triplet.inp -0.9402972347 OK ( 5.46 sec) H_H_pbe_pbe0_triplet_restart.inp -0.9402972346 OK ( 5.22 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185 OK ( 9.78 sec) H2O_H2_pbe_grid.inp -18.32462498 OK ( 8.46 sec) H_H_pbe_pbe0_triplet_grid.inp -0.9402882654 OK ( 4.52 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.9402882654 OK ( 4.14 sec) H_H_given_embed.inp -0.4908067895 OK ( 1.56 sec) H2O_H2_pbe_baerends_uks.inp -18.32467602 OK ( 14.12 sec) H2O_H2_pbe_FAB.inp -18.38265854 OK ( 12.36 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-embed (80 of 343) done in 97.75 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/Pimd/regtest-1 h2o_pint_fist_nose.inp 0.01072113287 OK ( 0.19 sec) h2o_pint_fist_nose_restart.inp 0.01072368584 OK ( 0.25 sec) h2o_pint_qs_nve.inp -17.13740405 OK ( 4.54 sec) h2o_pint_qs_nose.inp -17.12953708 OK ( 4.54 sec) h2o_pint_qs_nose_restart.inp -17.12953688 OK ( 4.74 sec) h2o_pint_exact_harm.inp 0.00285427771 OK ( 0.18 sec) h2o_pint_rpmd.inp 0.01150348773 OK ( 0.18 sec) h2o_pint_constraints_nose.inp 0.009752748812 OK ( 0.18 sec) h2o_pint_constraints_exact.inp 0.002812781208 OK ( 0.17 sec) h2o_pint_beadwise_constraints_exact.inp 0.002656664555 OK ( 0.16 sec) he32_only.inp -2.141557593e-05 OK ( 2.00 sec) he32_only_restart.inp -1.437723666e-05 OK ( 1.80 sec) water-in-helium.inp 0.001071754682 OK ( 1.91 sec) water-in-helium-restart.inp 0.001071612015 OK ( 1.74 sec) water-in-helium-lastforce.inp 0.001070816683 OK ( 1.60 sec) h2o_cmd_nose.inp 0.02504992648 OK ( 1.34 sec) h2o_cmd_pile.inp 0.006724687766 OK ( 0.95 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/Pimd/regtest-1 (81 of 343) done in 26.47 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/Pimd/regtest-2 water-micro-helium.inp 0.001071348962 OK ( 0.38 sec) water-micro-helium-therminit.inp 0.001071374994 OK ( 0.37 sec) w512_pint_nose.inp 9.578071153 OK ( 1.99 sec) w512_pint_gle.inp -3.5646497 OK ( 2.01 sec) w512_pint_pile.inp 3.107998057 OK ( 2.63 sec) w512_pint_piglet.inp 218.9911465 OK ( 4.95 sec) w512_pint_qtb_fp0.inp 3.109715263 OK ( 3.06 sec) w512_pint_qtb_fp1.inp 3.110270402 OK ( 3.58 sec) w512_pint_qtb_fp1-1.restart 3.15487592 OK ( 4.34 sec) centroid_velocity_init.inp 0.3299975199 OK ( 0.43 sec) he32_density.inp -2.141557593e-05 OK ( 2.03 sec) he32_only_worm.inp 0.0003284803258 OK ( 0.19 sec) he32_only_worm_restart.inp 0.0003105689382 OK ( 0.16 sec) water-in-helium-worm.inp -0.0004243530344 OK ( 0.30 sec) water-in-helium-striding.inp 0.09214963489 OK ( 0.37 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/Pimd/regtest-2 (82 of 343) done in 26.78 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-stda CH2O_none.inp 0.00245398 OK ( 5.85 sec) CH2O_s1.inp 0.00464871 OK ( 6.34 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-stda (83 of 343) done in 12.19 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-stress H2O_stress_an.inp -0.5255529732 OK ( 3.24 sec) H2O_stress_numdiag_mme.inp 0.07715862517 OK ( 6.05 sec) H2_stress_num.inp -3.157087759 OK ( 5.89 sec) H2_stress_num_mme.inp -1.100039785 OK ( 6.27 sec) CH3_stress_an.inp 16.63903884 OK ( 6.51 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-stress (84 of 343) done in 27.95 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-debug-5 h2o_dip12.inp 0.1975508922 OK ( 2.58 sec) h2o_dip13.inp 0.1490383186 OK ( 3.17 sec) h2o_dip13b.inp 0.1516718317 OK ( 4.23 sec) h2o_dip13c.inp 0.1686271948 OK ( 3.69 sec) h2o_dip14.inp 0.815745823 OK ( 6.34 sec) h2o_dip15.inp 0.1769970021 OK ( 4.35 sec) h2o_dip15b.inp 0.1532607085 OK ( 4.52 sec) h2o_dip16.inp 0.1571280933 OK ( 2.75 sec) h2o_dip16b.inp 0.1312796511 OK ( 5.11 sec) h2o_dip17.inp 0.1057790503 OK ( 3.93 sec) h2o_dip18.inp 0.1642328389 OK ( 2.72 sec) h2o_dip19.inp 0.1320112226 OK ( 5.27 sec) h2o_dip20.inp 0.2606203972 OK ( 2.72 sec) h2o_dip21.inp 0.176823912 OK ( 2.52 sec) h2o_dip22.inp 0.1352091642 OK ( 3.72 sec) h2o_dip23.inp 0.2926687791 OK ( 2.86 sec) h2o_dip24.inp 0.1434277935 OK ( 4.04 sec) h2o_dip25.inp 0.1490383186 OK ( 2.48 sec) h2o_dip26.inp 0.8571829439 OK ( 8.04 sec) h2o_dip27.inp 0.8535842331 OK ( 6.76 sec) h2o_dip28.inp 0.8448106301 OK ( 8.07 sec) h2o_dip32.inp 0.7482232589 OK ( 5.36 sec) h2o_dip35.inp 0.1522249946 OK ( 3.26 sec) h2o_dip36.inp 0.1522250782 OK ( 5.56 sec) h2o_dip37.inp 0.1477315733 OK ( 5.19 sec) h2o_dip38.inp -0.1578915708 OK ( 13.86 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-debug-5 (85 of 343) done in 123.13 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-tddfpt-3 ch2o_t1.inp 0.181985 OK ( 8.13 sec) ch2o_t2.inp 0.241729 OK ( 11.27 sec) ch2o_t3.inp 0.182932 OK ( 5.50 sec) ch2o_t4.inp 0.241502 OK ( 3.86 sec) h2o_fxc_lda.inp 0.599836 OK ( 0.95 sec) h2o_fxc_pade.inp 0.599826 OK ( 0.93 sec) h2o_fxc_gga.inp 0.789552 OK ( 2.66 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-tddfpt-3 (86 of 343) done in 33.30 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.80635 OK ( 4.74 sec) ch2o_pbe_rks_t_tddfpt.inp 3.06218 OK ( 4.32 sec) ch2o_pbe0_rks_s_tddfpt.inp 4.07191 OK ( 6.03 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.29612 OK ( 4.58 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.96493 OK ( 7.60 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.96586 OK ( 6.78 sec) no_pbe_uks_d_tddfpt.inp 0.18686 OK ( 5.54 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-tddfpt-2 (87 of 343) done in 39.59 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/xTB/regtest-5 AdeThyvdW.inp -58.89501875 OK ( 29.09 sec) ice.inp - RUNTIME FAIL ( 2.46 sec) ice2.inp -46.30708081 OK ( 9.96 sec) Ru_geo.inp -7.012454813 OK ( 9.91 sec) ef_stress1.inp - OK ( 7.50 sec) ef_stress2.inp - RUNTIME FAIL ( 2.59 sec) ef_stress3.inp - OK ( 10.99 sec) ef_stress4.inp - RUNTIME FAIL ( 1.57 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/xTB/regtest-5 (88 of 343) done in 74.08 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/DFTB/regtest-scc-2 base1.inp - RUNTIME FAIL ( 1.48 sec) base2.inp -4.08611633 OK ( 2.01 sec) base3.inp -4.085197202 OK ( 2.99 sec) str1.inp - RUNTIME FAIL ( 2.08 sec) str2.inp -32.67545045 OK ( 9.71 sec) str3.inp -4.085216098 OK ( 8.41 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/DFTB/regtest-scc-2 (89 of 343) done in 26.68 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-kg H2_MD.inp -3.154884996 OK ( 8.49 sec) H2_MD-2.inp -3.154887847 OK ( 6.62 sec) H2_MD-3.inp -2.128219412 OK ( 4.24 sec) H2-libxc.inp -3.045353064 OK ( 0.46 sec) H2-libxc-ot.inp -3.045353064 OK ( 1.53 sec) H2-libxc-diag.inp -3.045353064 OK ( 0.84 sec) geo-phase-1.inp -2.229628864 OK ( 9.71 sec) geo-phase-2.inp - OK ( 0.12 sec) H2_KG-1.inp -3.085715087 OK ( 0.55 sec) H2_KG-2.inp -3.226998414 OK ( 2.14 sec) H2_H2O-xcLC.inp -18.14382555 OK ( 0.91 sec) H2_H2O-xcLLP.inp -18.14353497 OK ( 0.87 sec) H2_H2O-xcPW86.inp -18.14304334 OK ( 0.87 sec) H2_H2O-xcPW91.inp -18.14266822 OK ( 0.88 sec) H2_H2O-xcT92.inp -18.14372464 OK ( 0.87 sec) H2_H2O_ks.inp -18.13022962 OK ( 1.79 sec) H2_H2O_lsks.inp -18.13022586 OK ( 1.52 sec) H2-none.inp -3.359680063 OK ( 1.26 sec) H2_H2O-vdW.inp -18.14900339 OK ( 0.94 sec) H2_H2O-lri.inp 0.00011458 OK ( 3.89 sec) H2_H2O-kglri.inp -18.31574298 OK ( 4.19 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-kg (90 of 343) done in 52.67 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.189179 OK ( 7.58 sec) h2o_f22.inp -17.206662 OK ( 6.69 sec) h2o_f23.inp -16.7130546 OK ( 11.48 sec) h2o_f24.inp -17.20661694 OK ( 10.97 sec) h2o_f26.inp -16.75786275 OK ( 9.24 sec) h2o_f27.inp -16.75664525 OK ( 11.49 sec) h2o_f28.inp -16.74272703 OK ( 8.91 sec) h2o_f29.inp -17.20900976 OK ( 5.58 sec) h2o_f30.inp -17.20343837 OK ( 9.73 sec) h2o_f31.inp -17.21362921 OK ( 9.60 sec) h2o_f32.inp -17.21068142 OK ( 7.99 sec) h2o_f33.inp -16.75717078 OK ( 11.44 sec) h2o_f34.inp -16.75710416 OK ( 11.61 sec) h2o_f35.inp -16.75717078 OK ( 11.12 sec) h2o_f36.inp -16.68896978 OK ( 9.28 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-tddfpt-force-3 (91 of 343) done in 142.72 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/DFTB/regtest-scc ch2o-1.inp -5.762509627 OK ( 0.48 sec) ch2o-2.inp -5.750873689 OK ( 0.19 sec) ch2o-3.inp -5.754630608 OK ( 0.45 sec) H+.inp 0.2349995295 OK ( 0.43 sec) ch2o-4.inp -5.750873698 OK ( 0.35 sec) ch2o-5.inp -5.754630634 OK ( 1.04 sec) ch2o.inp -5.750873918 OK ( 0.13 sec) ch2o-r.inp -5.750873918 OK ( 0.14 sec) ch2o-p.inp -5.750873918 OK ( 0.18 sec) co.inp -5.049808951 OK ( 0.11 sec) h2o-1.inp - RUNTIME FAIL ( 2.15 sec) h2o-2.inp -130.5467146 OK ( 1.39 sec) h2o-3.inp -130.5313545 OK ( 1.57 sec) h2o-4.inp - RUNTIME FAIL ( 2.23 sec) h2o.inp -130.4137813 OK ( 0.82 sec) h2o_hb_corr.inp -12.22019538 OK ( 1.84 sec) ch2o-ot1.inp -5.758177607 OK ( 0.22 sec) ch2o-ot2.inp -5.603009758 OK ( 0.18 sec) ch2o-ot3.inp -5.742387139 OK ( 0.21 sec) ch2o-ot4.inp -5.714822833 OK ( 0.20 sec) ch2o-ot6.inp -5.725190226 OK ( 0.17 sec) h2o-5.inp - RUNTIME FAIL ( 2.09 sec) test-lsd.inp -5.758787025 OK ( 0.87 sec) fa_atprop.inp -5.754630732 OK ( 0.36 sec) fa2_atprop.inp -5.750873918 OK ( 0.17 sec) h2o_atprop.inp - RUNTIME FAIL ( 2.07 sec) h2o_md.inp -130.4351152 OK ( 3.14 sec) h2o_emd.inp -4.065227542 OK ( 2.29 sec) h2o_rtp.inp -4.065528557 OK ( 0.91 sec) c2h2_emd_mix.inp -3.915844413 OK ( 3.07 sec) h2o_hb_corr_1.inp -12.22019538 OK ( 1.81 sec) h2o_hb_corr_2.inp -12.22963139 OK ( 1.75 sec) h2o_disp1.inp -130.4137813 OK ( 0.91 sec) h2o_disp2.inp -130.7583561 OK ( 0.91 sec) h2o_disp3.inp -130.7654298 OK ( 3.66 sec) h2o-6.inp - RUNTIME FAIL ( 5.01 sec) h2o-7.inp - RUNTIME FAIL ( 4.25 sec) h2o-atprop1.inp - RUNTIME FAIL ( 2.40 sec) h2o-atprop2.inp - RUNTIME FAIL ( 2.47 sec) h2o-atprop3.inp - RUNTIME FAIL ( 2.08 sec) c_kp1.inp -13.76936385 OK ( 1.47 sec) c_kp2.inp -13.76786046 OK ( 1.68 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/DFTB/regtest-scc (92 of 343) done in 57.84 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-p-efield H2O-field-gopt.inp -16.82099421 OK ( 1.76 sec) H2O-field-gopt-lsd.inp -16.84348813 OK ( 2.83 sec) H2O-field.inp -15.9032015 OK ( 0.47 sec) H2O-field-lsd.inp -15.92914916 OK ( 0.81 sec) HF-field.inp -24.70767796 OK ( 3.65 sec) HF-field-gopt.inp -24.70292863 OK ( 10.54 sec) HF-field-debug.inp - OK ( 18.89 sec) HF-dfilter-debug.inp - OK ( 11.85 sec) HF-dfield-gopt.inp -24.70417206 OK ( 7.51 sec) HF-dfield.inp -24.7040434 OK ( 3.69 sec) HF-dfield-debug.inp - OK ( 5.05 sec) HF-loc-field.inp -24.70412191 OK ( 3.75 sec) HF-loc-field-gopt.inp -24.72100063 OK ( 11.00 sec) HF-loc-field-debug.inp - OK ( 8.87 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-p-efield (93 of 343) done in 90.67 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ec-force N2_t01.inp -19.81197882 OK ( 3.55 sec) N2_t02.inp -19.92015749 OK ( 6.04 sec) N2_t03.inp -19.81227606 OK ( 4.92 sec) N2_t04.inp -19.91950765 OK ( 3.03 sec) N2_t05.inp -19.92196332 OK ( 5.00 sec) N2_t06.inp -19.81202341 OK ( 6.83 sec) N2_t07.inp -19.97100201 OK ( 3.10 sec) N2_t08.inp -20.08500709 OK ( 2.39 sec) N2_t08b.inp -20.08500712 OK ( 2.66 sec) N2_t09.inp -20.0881886 OK ( 4.00 sec) N2_t10.inp -20.09743648 OK ( 5.19 sec) N2_t11.inp -19.90321547 OK ( 7.81 sec) N2_t12.inp -19.92765989 OK ( 8.12 sec) N2_t13.inp -19.90313781 OK ( 6.92 sec) N2_t14.inp -19.92723221 OK ( 7.21 sec) N2_t15.inp -19.91843271 OK ( 1.66 sec) N2_t16.inp -19.9184327 OK ( 1.85 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ec-force (94 of 343) done in 80.29 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rel h2o-1.inp - RUNTIME FAIL ( 4.41 sec) h2o-2.inp - RUNTIME FAIL ( 4.46 sec) h2o-3.inp - RUNTIME FAIL ( 4.59 sec) h2o-4.inp - RUNTIME FAIL ( 4.73 sec) h2o-5.inp - RUNTIME FAIL ( 11.76 sec) Hg_rel.inp -19596.66536 OK ( 13.72 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rel (95 of 343) done in 43.67 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 3.32 sec) hcn_ts_r.inp 0.0841824025 OK ( 3.04 sec) hcn_ts_kdimer.inp -0.000664845 OK ( 2.68 sec) hcn_ts_fix_e.inp -0.0641024049 OK ( 6.27 sec) hcn_ts_fix_x.inp 1.22 OK ( 6.09 sec) hcn_ts_fix_y.inp -0.0003 OK ( 6.15 sec) hcn_ts_fix_z.inp - OK ( 6.12 sec) hcn_md.inp -16.50121472 OK ( 4.15 sec) hcn_meta_coord.inp -16.65113632 OK ( 4.58 sec) hcn_meta_chaincoord.inp -16.64019903 OK ( 4.58 sec) hcn_meta_chaincoord_kind.inp -16.64019903 OK ( 4.59 sec) H2O_meta_pop.inp -17.15519749 OK ( 4.18 sec) H2O_meta_langevin.inp -17.1684057 OK ( 5.23 sec) Au13ico_mtd.inp -433.3235579 OK ( 9.29 sec) Au12_rmsd_AB_mtd.inp -397.7948188 OK ( 6.51 sec) Au12_rmsd_A_mtd.inp -397.7760692 OK ( 6.54 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-gpw-2-3 (96 of 343) done in 83.33 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866 OK ( 3.30 sec) H2O-ls-emd-ewindow.inp 0.05293807928 OK ( 2.46 sec) H2O-ls-emd-ngs.inp -17.0255072 OK ( 1.17 sec) H2O-ls-rtp-bch.inp -17.08907707 OK ( 1.35 sec) H2O-ls-rtp.inp -17.08907733 OK ( 1.99 sec) H2O-ls-rtp-scf-restart.inp -17.08907733 OK ( 0.61 sec) H2O-ls-emd-scf-restart.inp -17.08906866 OK ( 0.87 sec) H2O-ls-emd-mcweeny.inp -17.08906866 OK ( 2.63 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987 OK ( 0.96 sec) emd-KG.inp -18.11820169 OK ( 1.71 sec) H2plus-ls-rtp.inp -0.5280970645 OK ( 1.64 sec) H2plus-ls-rtp2.inp -0.536241617 OK ( 1.47 sec) H2O-ls-emd-mixing.inp -17.08894043 OK ( 4.97 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372557 OK ( 28.67 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ls-rtp (97 of 343) done in 53.80 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.13238101 OK ( 2.22 sec) H2_H2O_ec.inp -18.46410863 OK ( 3.42 sec) H2_H2O_ecprim.inp -18.40710254 OK ( 3.01 sec) 2H2O_ecmao.inp -34.08389017 OK ( 7.77 sec) 2H2O_ecmao2.inp -34.44371152 OK ( 4.76 sec) HF_ec_dipole.inp -24.89170604 OK ( 4.87 sec) HF_ec_voronoi.inp -24.89170604 OK ( 5.07 sec) HF2_ec_voronoi.inp -49.78971617 OK ( 5.49 sec) HF_ec_field.inp -24.8908706 OK ( 4.80 sec) H2O_ec_trs4.inp -17.29685308 OK ( 2.17 sec) N2_ec_tc2.inp -19.81476214 OK ( 2.45 sec) H2O_ec_sign.inp -17.29685203 OK ( 3.23 sec) H2O_ec_otdiag_gs.inp -17.21553387 OK ( 2.07 sec) H2O_ec_otdiag_atomic.inp -17.26295379 OK ( 2.36 sec) N2_ec.inp -19.90884525 OK ( 2.97 sec) H2O_ec.inp -17.26295379 OK ( 2.83 sec) H2_H2O_KSKGeH_AO_grad.inp 0.0199131 OK ( 6.21 sec) H2_H2O_KSKGeH_MO_grad.inp 0.02066929 OK ( 5.30 sec) H2_H2O_LSKGaH_AO_grad.inp 0.24253827 OK ( 1.84 sec) H2_H2O_LSKGaH_MO_grad.inp 0.24256217 OK ( 1.90 sec) H2_H2O_KSKGeH_AO_an.inp 195.0429852 OK ( 3.89 sec) H2_H2O_KSKGeH_MO_an.inp -0.906100775 OK ( 11.40 sec) H2_H2O_LSKGaH_AO_an.inp 149.0079964 OK ( 2.71 sec) H2_H2O_LSKGaH_MO_an.inp 149.1078341 OK ( 2.43 sec) H2O_KSH_MO_an.inp 45.01181373 OK ( 1.52 sec) H2O_KSH_AO_numdiag.inp -2.41849782 OK ( 3.14 sec) N2_ec-hfx.inp -19.81584357 OK ( 3.45 sec) N2_ec-hfx-admm.inp -19.8434175 OK ( 6.61 sec) harris.inp - OK ( 3.51 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ec (98 of 343) done in 113.39 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-tddfpt-4 test01.inp 0.976371 OK ( 2.58 sec) test02.inp 1.02132 OK ( 5.09 sec) test03.inp 1.02132 OK ( 5.10 sec) test04.inp 1.02641 OK ( 6.52 sec) test05.inp 1.01974 OK ( 6.77 sec) test06.inp 1.02171 OK ( 8.04 sec) test07.inp 1.01792 OK ( 5.38 sec) test08.inp 1.0312 OK ( 7.12 sec) test09.inp 1.01371 OK ( 7.37 sec) test10.inp 0.997064 OK ( 5.52 sec) test11.inp 1.05541 OK ( 7.02 sec) test12.inp 1.05058 OK ( 5.51 sec) test13.inp 1.05541 OK ( 5.33 sec) test14.inp 1.05058 OK ( 3.80 sec) test15.inp 1.09231 OK ( 7.59 sec) test16.inp 1.06367 OK ( 6.38 sec) test17.inp 1.70669 OK ( 3.63 sec) test18.inp 1.6967 OK ( 4.38 sec) test19.inp 1.21034 OK ( 4.94 sec) test20.inp 1.20983 OK ( 4.08 sec) test21.inp 1.05522 OK ( 5.42 sec) test22.inp 1.09138 OK ( 5.99 sec) test23.inp - RUNTIME FAIL ( 8.25 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-tddfpt-4 (99 of 343) done in 131.82 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -663.3972841 OK ( 35.46 sec) tyrosine_NVT.inp -481.7160599 OK ( 7.70 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QMMM/SE/regtest-force-mixing (100 of 343) done in 43.15 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 1.10 sec) H2O_pao_exp.inp -17.20270083 OK ( 7.50 sec) H2O_pao_fock.inp -17.20270081 OK ( 17.19 sec) H2O_pao_rotinv.inp -17.20269213 OK ( 40.91 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 0.52 sec) H2O_pao_gth.inp -17.20268475 OK ( 17.27 sec) H2O_pao_equi.inp -17.20270084 OK ( 7.41 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 0.62 sec) H2O_pao_exp_cluster_sp.inp -17.20269976 OK ( 0.47 sec) H2O_pao_exp_sp.inp -17.2027011 OK ( 0.48 sec) H2O_pao_exp_cluster_MD.inp -17.20232034 OK ( 16.34 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 3.44 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 5.48 sec) H2O_pao_rotinv_hybrid.inp -17.20269407 OK ( 15.83 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 1.92 sec) H2O_pao_equi_hybrid.inp -17.20270083 OK ( 3.41 sec) H2O_ref2.inp -17.20282238 OK ( 0.95 sec) H2O_pao_rotinv_restart.inp -17.20281135 OK ( 0.93 sec) H2O_pao_check_grad.inp - OK ( 8.77 sec) H2O_pao_mixing.inp -17.20469795 OK ( 8.99 sec) H2O_pao_minimal.inp -17.14003123 OK ( 1.15 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-pao-2 (101 of 343) done in 160.69 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.517980839 OK ( 5.59 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.517980835 OK ( 15.86 sec) H2O-ADMMP-OPTX.inp -16.85527517 OK ( 1.98 sec) H2O-ADMMS.inp -16.85334184 OK ( 2.64 sec) H2O-ADMMQ_debug_forces.inp -16.86300164 OK ( 19.00 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183 OK ( 27.76 sec) O2-triplett-ADMMS.inp -31.21968911 OK ( 4.91 sec) H2O-ADMMS-OPTX.inp -16.85655784 OK ( 2.31 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-admm-qps (102 of 343) done in 80.06 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/Fist/regtest-7-1 uo2_shell_nve.inp -118.5207986 OK ( 1.25 sec) uo2_shell_nve_r.inp -118.5271868 OK ( 1.35 sec) uo2_shell_nvt.inp -118.4916179 OK ( 1.33 sec) uo2_shell_nvt_res.inp -118.4522337 OK ( 2.03 sec) uo2_shell_nvt_res_2.inp -118.4563662 OK ( 2.05 sec) uo2_shell_npti_b.inp -118.4746018 OK ( 1.37 sec) uo2_shell_npti.inp -118.4799803 OK ( 1.35 sec) uo2_shell_npt300.inp -118.4805435 OK ( 1.38 sec) uo2_shell_npt_msd.inp -118.5007665 OK ( 0.14 sec) uo2_nvt-1.inp -14.81870643 OK ( 0.26 sec) uo2_nvt.inp -14.81239534 OK ( 0.23 sec) uo2_nvt_0.inp -0.400382176 OK ( 0.58 sec) uo2_nvt_1.inp -7.090952132 OK ( 0.15 sec) uo2_nvt_2.inp -7.086975166 OK ( 0.57 sec) uo2_nvt_3.inp -7.079331274 OK ( 0.59 sec) uo2_nvt_4.inp -7.083256549 OK ( 0.58 sec) uo2_shell_nvt_shnose.inp -118.4908395 OK ( 1.31 sec) uo2_shell_nvt_shnose_r.inp -118.4569796 OK ( 1.32 sec) uo2_shell_nvt_shnose_b.inp -118.4801594 OK ( 1.43 sec) uo2_shell_nvt_shnose_c.inp -118.4826098 OK ( 1.30 sec) uo2_shell_nvt_shnosemass.inp -118.4801594 OK ( 1.47 sec) uo2_shell_nvt_shnosemass_r.inp -118.4393371 OK ( 1.50 sec) uo2_shell_nve_shnose.inp -118.4865997 OK ( 2.00 sec) uo2_shell_nvt_tkind.inp -118.4916179 OK ( 1.25 sec) uo2_shell_nvt_tkind_1.inp -118.4916179 OK ( 1.20 sec) uo2_shell_nvt_shCSVR.inp -118.475372 OK ( 1.20 sec) uo2_shell_nvt_shCSVR_NOSE.inp -118.4908395 OK ( 1.21 sec) uo2_shell_nvt_shCSVR_R.inp -118.4341293 OK ( 1.34 sec) uo2_shell_npe_1.inp -118.5204831 OK ( 1.28 sec) uo2_shell_npe_2.inp -118.4831922 OK ( 1.38 sec) uo2_shell_npe_2res.inp -118.4476114 OK ( 1.48 sec) uo2_shell_npe_3.inp -118.5126748 OK ( 1.40 sec) uo2_shell_npe_4.inp -118.5129457 OK ( 1.37 sec) uo2_shell_npe_5.inp -118.4817555 OK ( 1.36 sec) uo2_shell_npe_6.inp -118.4832738 OK ( 1.37 sec) uo2_shell_nve_vdt.inp -118.5287147 OK ( 2.85 sec) uo2_shell_nve_vdt_r.inp -118.5253194 OK ( 2.99 sec) uo2_shell_npt_vdt.inp -118.2649701 OK ( 3.37 sec) uo2_shell_npt_vdt_2.inp -117.9980803 OK ( 3.20 sec) uo2_shell_nve_dsc.inp -117.6743976 OK ( 2.28 sec) uo2_shell_npt_dsc.inp -118.0682365 OK ( 5.38 sec) uo2_shell_nve_zbl.inp -118.4823043 OK ( 2.29 sec) uo2_shell_nve_cascade.inp -118.4976939 OK ( 2.28 sec) UO2-4x4x4-core-forces.inp - OK ( 1.06 sec) UO2-4x4x4-core-shell-debug.inp 2.304299e-06 OK ( 1.16 sec) UO2-4x4x4-shell-forces.inp - OK ( 1.03 sec) UO2-4x4x4-autofit.inp -948.2409502 OK ( 1.07 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.16 sec) UO2-2x2x2-conn_user_nvt.inp -77.45103639 OK ( 0.30 sec) UO2-2x2x2-coord-0.inp -77.46109647 OK ( 0.16 sec) UO2-2x2x2-coord-1.inp -77.46109647 OK ( 0.18 sec) UO2-2x2x2-coord-2.inp -77.46109647 OK ( 0.19 sec) UO2-2x2x2-coord-3.inp -77.46109647 OK ( 0.20 sec) UO2-2x2x2-coord-scaled-1.inp -77.46109648 OK ( 0.18 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/Fist/regtest-7-1 (103 of 343) done in 71.68 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/ATOM/regtest-pseudo C-HF-q4.inp 7.454122839 OK ( 8.85 sec) C-HF-q4-semi.inp 7.453233046 OK ( 5.64 sec) C-rsPBE-q4-semi.inp 7.373875986 OK ( 7.05 sec) C-rsPBE-q4-num.inp 7.373875955 OK ( 3.43 sec) C-rsPBE-q4-num-herm.inp 7.373875905 OK ( 2.52 sec) H-B3LYP-q1.inp 2.542862911 OK ( 8.55 sec) O-B97-q6.inp 30.48191878 OK ( 9.88 sec) O-PBE0-q6.inp 2038.860377 OK ( 5.88 sec) O_KG.inp 0.09385716532 OK ( 0.09 sec) C_nlcc_1.inp -6.84135038 OK ( 0.09 sec) C_nlcc_2.inp -6.886838337 OK ( 0.29 sec) C_nlcc_3.inp 21.52185478 OK ( 5.04 sec) C_nlcc_4.inp 1463.235848 OK ( 15.02 sec) upf1.inp -5.352864658 OK ( 0.46 sec) upf2.inp -5.36388612 OK ( 0.35 sec) ecp1.inp -5.362932802 OK ( 0.08 sec) ecp2.inp -5.362932802 OK ( 0.09 sec) ecp3.inp -14.88276637 OK ( 0.09 sec) C_basis1.inp -37.74772165 OK ( 0.21 sec) C_basis2.inp -37.72883537 OK ( 0.07 sec) C_basis3.inp -13.92378274 OK ( 0.19 sec) C_grb.inp -5.360945665 OK ( 0.49 sec) C_grb2.inp -5.360945665 OK ( 0.47 sec) Li_NLCC.inp 0.5527955347 OK ( 1.44 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/ATOM/regtest-pseudo (104 of 343) done in 76.27 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-plus_u H2O-rks-diag.inp 0.008103881426 OK ( 1.45 sec) H2O-rks-otcg.inp 0.008104246192 OK ( 1.86 sec) H2O-uks-diag.inp 0.007082609769 OK ( 1.43 sec) H2O-uks-otcg.inp 0.007082567448 OK ( 2.56 sec) H2O-rks-diag-mulliken.inp 0.0401646103 OK ( 1.48 sec) H2O-rks-otcg-mulliken.inp 0.04016161494 OK ( 4.29 sec) H2O-uks-diag-mulliken.inp 0.04340509184 OK ( 1.61 sec) H2O-uks-otcg-mulliken.inp 0.04340807378 OK ( 6.90 sec) H2O-rks-diag-lowdin.inp 0.07674874415 OK ( 0.76 sec) H2O-rks-otcg-lowdin.inp 0.07674870925 OK ( 0.34 sec) H2O-uks-diag-lowdin.inp 0.08364867485 OK ( 0.93 sec) H2O-uks-otcg-lowdin.inp 0.08365011953 OK ( 1.07 sec) H2O-rks-u_ramping.inp 0.04016157905 OK ( 4.35 sec) H2O-uks-u_ramping.inp 0.0401667256 OK ( 7.14 sec) H2O-rks-u_ramping_reset.inp 0.04016030368 OK ( 5.76 sec) H2O-uks-u_ramping_reset.inp 0.04016518519 OK ( 9.26 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-plus_u (105 of 343) done in 51.19 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rtp-4 H2O-delta-mag.inp - RUNTIME FAIL ( 2.85 sec) H2O-delta-lenrep.inp - RUNTIME FAIL ( 2.95 sec) H2O-vg.inp - RUNTIME FAIL ( 3.00 sec) H2O-delta-velrepr.inp - RUNTIME FAIL ( 2.90 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rtp-4 (106 of 343) done in 11.70 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ot C2H4-init.inp -12.67942274 OK ( 0.37 sec) C2H4.inp -13.40449179 OK ( 1.47 sec) He2_ddapc_constraint.inp -5.124097176 OK ( 1.79 sec) He2_ddapc_constraint-2.inp -45.93920039 OK ( 1.74 sec) He2_ddapc_constraint-3.inp -6.837364081 OK ( 2.08 sec) He2_none.inp -5.143076556 OK ( 0.93 sec) He2_none_full_all.inp -5.146334194 OK ( 2.07 sec) He2_none_full_single.inp -5.146352965 OK ( 1.79 sec) He2_none_full_inverse.inp -5.146353215 OK ( 1.81 sec) He2_lumos.inp - OK ( 5.56 sec) H2O-geo-ot-evals.inp -16.7977986 OK ( 0.77 sec) H2O-geo-ot-mols.inp -33.56384349 OK ( 1.31 sec) H2O-geo-ot-pdos.inp -17.11010057 OK ( 2.61 sec) H2O-geo-pdos.inp -17.11090886 OK ( 2.12 sec) H2O-geo-pdos_comp.inp -17.11090886 OK ( 3.63 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057 OK ( 4.40 sec) H2O-geo-pdos_comp_list.inp -17.11090886 OK ( 3.67 sec) H2O-geo-ot-lumo-all.inp -17.08951227 OK ( 2.75 sec) sic_ddapc_rt.inp -13.49756236 OK ( 1.02 sec) He2_ddapc_constraint-4.inp -5.113069845 OK ( 1.78 sec) H2-BECKE-MD.inp -1.223433532 OK ( 6.67 sec) H2-diffBECKE-ET_coupling.inp -1.242579463 OK ( 3.94 sec) sic_energy.inp -16.68885651 OK ( 0.43 sec) C2H4-elf.inp -13.40989428 OK ( 0.99 sec) He_a_xyz.inp -2.798929716 OK ( 0.21 sec) He_a_xz.inp -2.798927851 OK ( 0.21 sec) He_a_yz.inp -2.798927851 OK ( 0.21 sec) He_a_xy.inp -2.798927851 OK ( 0.21 sec) He_a_x.inp -2.798929886 OK ( 0.22 sec) He_a_y.inp -2.798929886 OK ( 0.22 sec) He_a_z.inp -2.798929886 OK ( 0.22 sec) H2O-geo-dos-1.inp -17.11090886 OK ( 2.18 sec) H2O-geo-dos-2.inp -17.11090886 OK ( 2.20 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ot (107 of 343) done in 61.59 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802 OK ( 8.02 sec) Ar_mixed_planar.inp -21.07446762 OK ( 7.00 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642934 OK ( 1.31 sec) Ar_spatial_dep_dielec.inp -33.08869361 OK ( 6.32 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806 OK ( 15.80 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ps-implicit-1-3 (108 of 343) done in 38.45 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-grad-1 H2O_grad_mme.inp -16.76697307 OK ( 7.84 sec) H2O_grad_gpw.inp -16.99004949 OK ( 8.13 sec) H2O_grad_gpw_single_group.inp -16.99004949 OK ( 8.27 sec) HF_dipole.inp -24.66045466 OK ( 5.01 sec) H2_H2_no_freeHFX.inp -2.307710999 OK ( 4.67 sec) H2_MP2_debug.inp -1.146241032 OK ( 13.78 sec) H2O_grad_ri-hfx.inp -16.76437041 OK ( 7.14 sec) H2O_grad_blksize.inp -16.99004949 OK ( 8.79 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mp2-grad-1 (109 of 343) done in 63.61 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324627 OK ( 15.57 sec) H2O_mixed_periodic_planar.inp -17.23057684 OK ( 16.78 sec) H2O_spatial_rho_dep_dielec.inp -17.2244645 OK ( 9.13 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ps-implicit-2-2 (110 of 343) done in 41.48 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-gpw-3 H+.inp 0.01842623371 OK ( 0.39 sec) H+.TI.inp 0.01842623371 OK ( 0.35 sec) He2H-.inp -0.6421958419 OK ( 0.28 sec) H+-bloechl.inp 0.01842328533 OK ( 0.29 sec) He2H-bloechl-md.inp -0.5385580772 OK ( 0.51 sec) He2H-bloechl.inp -0.3399844872 OK ( 0.27 sec) H2O-bloechl.inp -17.15579834 OK ( 1.58 sec) H2O-bloechl-Spl.inp -17.15578543 OK ( 1.72 sec) H2O-bloechl-restraint.inp -17.14839328 OK ( 1.90 sec) CN.inp 0.751382 OK ( 0.42 sec) rsgrid-dist-1.inp -1.71460241 OK ( 1.56 sec) 2H2O_bsse.inp -0.000221 OK ( 0.98 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.69 sec) 3H2O_bsse.inp -1.271011 OK ( 2.17 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.14 sec) OH-H2O-bsse.inp -0.112213 OK ( 4.27 sec) H2O-langevin-1.inp -17.14549194 OK ( 0.78 sec) H2O-langevin-2.inp -17.14566019 OK ( 0.56 sec) H2O-ref-1.inp -17.14023455 OK ( 0.79 sec) H2O-ref-2.inp -17.14023456 OK ( 0.56 sec) H2O-ata.inp -17.14619625 OK ( 0.67 sec) CN-lowdin.inp 1 OK ( 0.41 sec) H-ROKS.inp -0.4743734409 OK ( 0.49 sec) N-ROKS.inp -9.728618982 OK ( 0.60 sec) O2-ROKS.inp -31.8628925 OK ( 2.05 sec) H+solv1.inp -0.1046040392 OK ( 1.40 sec) H2O-solv.inp -14.76967242 OK ( 1.51 sec) H2O-solv2.inp -14.76967242 OK ( 1.46 sec) H2O-xc_none.inp -13.34544294 OK ( 1.13 sec) dynamics.inp -15.53408184 OK ( 0.40 sec) CH3OH.inp - OK ( 0.39 sec) rsgrid-dist-2.inp -17.15330029 OK ( 1.11 sec) rsgrid-dist-3.inp -16.47649111 OK ( 1.60 sec) dynamics-2.inp -17.19699428 OK ( 1.34 sec) ghost_overlap.inp -17.10554013 OK ( 0.99 sec) ghost_overlap_vdw.inp -17.1056153 OK ( 0.97 sec) NO2-mulliken.inp 1 OK ( 1.74 sec) NO2-lowdin.inp 1 OK ( 1.73 sec) O2-UKS-GPW-relax_multip.inp -31.8650921 OK ( 0.57 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069 OK ( 3.28 sec) O2-UKS-OTdiag-relax_multip.inp -31.8650921 OK ( 13.23 sec) CeO2.inp -53.63329866 OK ( 1.88 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-gpw-3 (111 of 343) done in 61.15 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-gpw-8 bug_ai_moments.inp 0.2839176 OK ( 0.40 sec) si8_broy_stm.inp -30.92831595 OK ( 2.49 sec) si8_broy_wc.inp 1902.346397 OK ( 1.97 sec) si8_broy_wc_crazy.inp 149.4749286 OK ( 3.16 sec) si8_broy_wc_crazy_ene.inp 154.1072049 OK ( 3.15 sec) si8_broy_dav_t300.inp -30.97124289 OK ( 2.61 sec) si8_broy_dav_t300_r.inp -31.06536105 OK ( 3.68 sec) si8_broy_dav_t5000_r.inp -31.15851464 OK ( 2.53 sec) si8_broy_dav_t300_lsd.inp -30.97300207 OK ( 4.66 sec) si8_broy_std_md.inp -31.06548771 OK ( 6.26 sec) si8_broy_dav_md.inp -31.07283551 OK ( 6.40 sec) si8_broy_davsparse_md.inp -31.06607603 OK ( 6.02 sec) si8_broy_ch.inp -30.95911274 OK ( 4.77 sec) mao_1.inp -34.30168602 OK ( 6.74 sec) mao_2.inp -34.30168602 OK ( 6.43 sec) mao_3.inp -34.30168602 OK ( 6.82 sec) mao_4.inp -16.76483187 OK ( 7.22 sec) mao_5.inp -17.15424637 OK ( 1.93 sec) local_energy.inp -34.30165996 OK ( 2.48 sec) local_stress.inp -31.06560243 OK ( 8.05 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-gpw-8 (112 of 343) done in 87.76 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408423 OK ( 3.88 sec) wfn_mix_1.inp -16.04727679 OK ( 1.66 sec) wfn_mix_2.inp -17.19408423 OK ( 6.47 sec) wfn_mix_loc-0.inp -17.18852592 OK ( 5.12 sec) wfn_mix_loc-1.inp -16.86459884 OK ( 2.70 sec) wfn_mix_loc_mark-0.inp -17.18852592 OK ( 5.22 sec) wfn_mix_loc_mark-1.inp -16.75084005 OK ( 1.41 sec) H2O_excit_emd.inp -16.6780673 OK ( 4.89 sec) H2O-delta-01.inp -16.81088193 OK ( 8.64 sec) H2O-delta-02.inp -17.17819891 OK ( 4.11 sec) H2O-delta-03.inp -16.81088186 OK ( 8.51 sec) H2O-delta-04.inp -17.17819855 OK ( 4.10 sec) H2O_added_mos_emd.inp -17.16616426 OK ( 2.40 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rtp-3 (113 of 343) done in 59.10 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756106 OK ( 18.38 sec) H2plus2_implicit_md.inp -0.4805707795 OK ( 12.36 sec) Hplus_dbl_cstr_md.inp -0.2405568842 OK ( 6.28 sec) H2O_dbl_cstr_otcg.inp -17.21985838 OK ( 7.52 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ps-implicit-2-1 (114 of 343) done in 44.54 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/Fist/regtest-12 water_3_dist_2.inp -0.000146090953 OK ( 0.72 sec) water_3_dist_3.inp 0.001256719512 OK ( 0.73 sec) water32_hbonds_3.inp -0.01539837161 OK ( 0.13 sec) water32_hbonds_4.inp -0.03060673736 OK ( 0.13 sec) water_massive.inp -6.436711301 OK ( 1.20 sec) water_3_dist_startC.inp -0.0001451899739 OK ( 0.74 sec) acn-3.inp - OK ( 0.81 sec) H2O-fixd-rest.inp 0.002703398955 OK ( 0.18 sec) H2O-fixd-rest-2.inp 0.001136167678 OK ( 0.20 sec) H2O-restraint_1.inp 0.003024104397 OK ( 0.19 sec) H2O-restraint_2.inp 0.005490277321 OK ( 0.20 sec) ethene_colv3.inp 0.004442206606 OK ( 0.62 sec) nh3_4x6_fixd.inp -0.6144864768 OK ( 0.34 sec) water_3_g3x3_fxd.inp -0.0001516805424 OK ( 0.43 sec) test_pair.inp -0.138093944 OK ( 0.10 sec) test_ub1.inp 3.217393655 OK ( 0.08 sec) test_ub2.inp 2.58076086 OK ( 0.08 sec) mfi.inp 0.4338551681 OK ( 0.78 sec) water_3_dist_inter.inp 0.003135908313 OK ( 0.68 sec) water_3_dist_inter2.inp -0.0001504164311 OK ( 0.68 sec) water_3_dist_mix.inp 0.002370362958 OK ( 0.67 sec) H2O-constr_1_ext.inp -2.152502332e-05 OK ( 0.18 sec) H2O-restraint_1_ext.inp 0.003024104397 OK ( 0.17 sec) nh3_4x6_ext.inp -0.448911309 OK ( 0.32 sec) nh3_r4x6_ext.inp -0.4483195094 OK ( 0.32 sec) water_3_g3x3_ext.inp 0.003856618103 OK ( 0.67 sec) water_3_rg3x3_ext.inp 0.001134477568 OK ( 0.66 sec) H2OFe-5_75-3.inp -4.684421864 OK ( 0.74 sec) H2OFe-5_75-4.inp -4.637099051 OK ( 0.74 sec) H2OFe-5_75-5.inp -4.637099051 OK ( 0.76 sec) H2OFe-5_75-6.inp -4.841202702 OK ( 0.77 sec) H2OFe-5_75-7.inp -5.065014024 OK ( 0.77 sec) water_3_dist_2_restr.inp 0.0007059662041 OK ( 0.64 sec) interface.inp -0.5822429949 OK ( 0.12 sec) interface-2.inp - OK ( 0.11 sec) mfi_geo.inp 0.1229559807 OK ( 0.54 sec) mfi_geo2.inp 0.0119785072 OK ( 0.90 sec) mfi_geo3.inp 3.9863e-06 OK ( 1.28 sec) nh3_fixd_x.inp -0.5519559553 OK ( 0.56 sec) nh3_fixd_xy.inp -0.5582159025 OK ( 0.60 sec) nh3_fixd_y.inp -0.5467659097 OK ( 0.56 sec) nh3_fixd_z.inp -0.5588738068 OK ( 0.56 sec) argon_opt_cell.inp -0.1961397978 OK ( 7.14 sec) argon_opt_cell_ks.inp -0.1951723184 OK ( 6.68 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.80 sec) Si_tersoff.inp -4.927865245 OK ( 1.94 sec) nptf_ortho.inp -1.680093648 OK ( 0.41 sec) nptf_ortho_screen.inp -1.680870798 OK ( 0.40 sec) bonded-1.inp 0.00163326996 OK ( 0.15 sec) bonded-2.inp -0.3217066708 OK ( 0.13 sec) ch4legendre.inp 0.0003377303299 OK ( 0.08 sec) bonded-3.inp 0.00168535489 OK ( 0.13 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/Fist/regtest-12 (115 of 343) done in 39.51 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QMMM/QS/regtest-1 Ar-qmmm.inp -5.238772053 OK ( 0.32 sec) H2O-qmmm-gauss-1.inp -16.70851092 OK ( 4.18 sec) H2O-qmmm-gauss-2.inp -16.8618885 OK ( 0.63 sec) H2O-qmmm-gauss-3.inp -16.83342021 OK ( 0.77 sec) H2O-qmmm-gauss-4.inp -16.82015049 OK ( 1.35 sec) H2O-qmmm-gauss-5.inp -16.8618885 OK ( 0.60 sec) H2O-qmmm-gauss-6.inp -16.78375982 OK ( 0.59 sec) H2O-qmmm-gauss-7.inp -16.8989648 OK ( 0.58 sec) H2O-qmmm-gauss-8.inp -16.87501328 OK ( 0.56 sec) H2O-qmmm-gauss-9.inp -16.69361999 OK ( 0.51 sec) H2O-qmmm-gauss-10.inp -16.76034008 OK ( 0.44 sec) H2O-qmmm-gauss-11.inp -16.59777214 OK ( 0.76 sec) H2O-qmmm-gauss-12.inp -16.85836829 OK ( 0.58 sec) H2O-qmmm-gauss-13.inp -16.67363982 OK ( 0.98 sec) H2O-qmmm-none-1.inp -16.89848143 OK ( 0.97 sec) H2O-qmmm-gauss-14.inp -17.18084344 OK ( 2.46 sec) H2O-qmmm-gauss-15.inp -17.15910596 OK ( 0.61 sec) H2O-qmmm-gauss-16.inp -17.18081304 OK ( 1.09 sec) H2O-qmmm-gauss-17.inp -17.18082639 OK ( 1.07 sec) H2O-qmmm-gauss-18.inp -17.43281064 OK ( 1.73 sec) H2O-qmmm-gauss-19.inp -17.43281064 OK ( 1.75 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414 OK ( 9.62 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.1955262 OK ( 13.61 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QMMM/QS/regtest-1 (116 of 343) done in 45.77 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/SE/regtest-3-2 H2_check.inp -0.0371156628 OK ( 0.09 sec) O2.inp -23.35034419 OK ( 1.81 sec) H2O-3.inp -23.37414918 OK ( 6.61 sec) N3-rp_colvar.inp -270.2156344 OK ( 6.72 sec) Periclase.inp -44.9984819 OK ( 2.67 sec) Periclase_2.inp -42.82308223 OK ( 5.76 sec) H2O-MNDO-KDSOd.inp -351.3790806 OK ( 2.40 sec) LM-KSDO.inp -5270.281693 OK ( 3.49 sec) LM-KSDO-D.inp -5270.377102 OK ( 5.13 sec) SiO2.inp -2190.754856 OK ( 6.72 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/SE/regtest-3-2 (117 of 343) done in 41.39 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-pao-1 H2_ref.inp -1.160920967 OK ( 0.73 sec) H2_pao_exp.inp -1.16092089 OK ( 10.45 sec) H2_pao_fock.inp -1.160920879 OK ( 9.08 sec) H2_pao_rotinv.inp -1.160920882 OK ( 2.43 sec) H2_pao_gth.inp -1.160920854 OK ( 5.72 sec) H2_pao_equi.inp -1.16092089 OK ( 9.98 sec) H2_pao_MD.inp -1.160856221 OK ( 3.54 sec) H2_pao_exp_checkgrad.inp - OK ( 1.36 sec) H2_pao_fock_checkgrad.inp - OK ( 2.66 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.60 sec) H2_pao_gth_checkgrad.inp - OK ( 5.27 sec) H2_pao_equi_checkgrad.inp - OK ( 1.55 sec) H2_pao_fock_checkforces.inp - OK ( 2.26 sec) H2_pao_rotinv_checkforces.inp - OK ( 2.22 sec) H2O_hybrid_ML.inp -17.18737892 OK ( 1.02 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-pao-1 (118 of 343) done in 59.87 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 680.951 OK ( 4.37 sec) O2-UKS-NMR-2.inp 681.486 OK ( 4.30 sec) O2-UKS-NMR-3.inp 681.339 OK ( 3.83 sec) O2-UKS-NMR-4.inp 714.19 OK ( 1.75 sec) O2-UKS-NMR-5.inp 681.439 OK ( 4.25 sec) O2-UKS-NMR-6.inp 681.439 OK ( 4.27 sec) O2-UKS-NMR-7.inp 681.529 OK ( 4.33 sec) O2-UKS-NMR-8.inp 681.472 OK ( 4.26 sec) O2-UKS-NMR-9.inp 681.339 OK ( 3.77 sec) O2-UKS-NMR-10.inp 681.242 OK ( 4.18 sec) O2-UKS-NMR-11.inp 681.439 OK ( 4.20 sec) O2-UKS-NMR-12.inp 683.116 OK ( 4.15 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-nmr-uks-1 (119 of 343) done in 47.64 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp - RUNTIME FAIL ( 3.16 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251 OK ( 4.21 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833 OK ( 3.20 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251 OK ( 6.99 sec) H2O-hybrid-b3lyp_libxc.inp - RUNTIME FAIL ( 2.78 sec) H2O-hybrid-wb97mv-libxc.inp - RUNTIME FAIL ( 5.92 sec) H2O-hybrid-cam-lda0.inp - RUNTIME FAIL ( 2.62 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833 OK ( 7.07 sec) H2O-tpssx_libxc.inp -33.88300963 OK ( 1.59 sec) diamond_br89_libxc_uks.inp -11.06630465 OK ( 7.11 sec) diamond_br89_libxc.inp -11.06581271 OK ( 4.76 sec) H2O-tpss_lsd.inp -34.34060246 OK ( 4.28 sec) H2O-hybrid-wb97x2lp-libxc.inp - RUNTIME FAIL ( 4.48 sec) H2O-hybrid-wb97x2tqz-libxc.inp -16.91942375 OK ( 3.09 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-libxc (120 of 343) done in 61.24 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-xc 1He_PBE.inp -2.892132545 OK ( 0.08 sec) 1He_PBEsol.inp -2.857059742 OK ( 0.07 sec) 1He_PBE0.inp -2.894541926 OK ( 0.07 sec) 1He_PBEsol0.inp -2.870771313 OK ( 0.07 sec) 3He_PBE.inp -1.898978065 OK ( 0.07 sec) 3He_PBEsol.inp -1.865368394 OK ( 0.07 sec) 3He_PBE0.inp -1.898189559 OK ( 0.07 sec) 3He_PBEsol0.inp -1.874085009 OK ( 0.07 sec) 1Ne_PBE.inp -128.8312029 OK ( 0.07 sec) 1Ne_PBEsol.inp -128.4920821 OK ( 0.07 sec) 1Ne_PBE0.inp -128.8360414 OK ( 0.07 sec) 1Ne_PBEsol0.inp -128.5969814 OK ( 0.07 sec) 1H2_PBE.inp -1.158884432 OK ( 7.51 sec) 3H2_PBE.inp -0.7952706724 OK ( 12.50 sec) 1H2_PBEsol.inp -1.140600615 OK ( 7.50 sec) 3H2_PBEsol.inp -0.7757007453 OK ( 12.47 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-xc (121 of 343) done in 40.80 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.1879 OK ( 3.44 sec) evGW_H2O_PBE_default_values.inp 17.4745 OK ( 2.79 sec) G0W0_H2O_PBE_GAPW.inp - RUNTIME FAIL ( 5.29 sec) G0W0_H2O_PBE0.inp 16.7168 OK ( 3.78 sec) G0W0_H2O_PBE0_30_pts.inp 15.6069 OK ( 5.54 sec) G0W0_H2O_PBE0_30_pts_minimax_regularization.inp 15.965 OK ( 5.19 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.10848901 OK ( 3.01 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.19109364 OK ( 2.97 sec) G0W0_H2O_PBE_periodic.inp 16.4747 OK ( 8.52 sec) G0W0_OH_PBE.inp 11.797 OK ( 4.92 sec) G0W0_OH_PBE_svd.inp 11.797 OK ( 4.82 sec) G0W0_OH_PBE_ADMM.inp 11.4896 OK ( 8.64 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-gw-cubic (122 of 343) done in 58.91 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.623765 OK ( 2.33 sec) ZrF2-PM6.inp -986.0593459 OK ( 0.64 sec) Hg_cat.inp -17.608732 OK ( 0.21 sec) Hg_dicat.inp 679.8632992 OK ( 0.07 sec) Hg_dicat2.inp 679.8632992 OK ( 0.08 sec) Hg_dicat3.inp 679.8632992 OK ( 0.08 sec) Fe2.inp -841.181107 OK ( 0.37 sec) FeC.inp -545.0581636 OK ( 0.32 sec) FeH_1cat.inp -427.8308881 OK ( 0.44 sec) FeH_7cat.inp -144.3256927 OK ( 0.25 sec) FeH_8cat.inp -46.77363825 OK ( 0.38 sec) FeH_9cat.inp 11798.83944 OK ( 0.09 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33142 OK ( 1.96 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.623765 OK ( 2.07 sec) CH3Cl2.inp -675.2459016 OK ( 1.27 sec) c2h5cl.inp -567.9566287 OK ( 10.29 sec) sio2.inp -655.2614716 OK ( 3.29 sec) stp1.inp -1789.847133 OK ( 0.17 sec) stp2.inp -1866.81 OK ( 0.24 sec) stp3.inp -1830.577374 OK ( 0.22 sec) stp4.inp -1855.59206 OK ( 0.21 sec) stp6.inp -1789.847133 OK ( 0.18 sec) scan_zn_1w_cp2k.inp -282.3112995 OK ( 1.75 sec) zn_1w_debug.inp -329.2945494 OK ( 9.03 sec) H2O-32.inp -10178.11028 OK ( 2.68 sec) O2-UKS-MNDO-relax_multip.inp -641.5977811 OK ( 0.33 sec) 2h2o_disp1.inp -649.0517455 OK ( 0.18 sec) 2h2o_disp2.inp -649.0517455 OK ( 0.16 sec) 2h2o_disp3.inp -649.1404769 OK ( 0.33 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/SE/regtest-2-2 (123 of 343) done in 39.64 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-gw-kpoints G0W0_kpoints_in_self_energy.inp 12.8664 OK ( 8.11 sec) G0W0_kpoints_in_self_energy_at_HSE06.inp 13.3763 OK ( 8.77 sec) G0W0_kpoints_in_self_energy_RI_overlap.inp 12.5625 OK ( 7.27 sec) G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp 15.5355 OK ( 5.31 sec) G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp 15.6116 OK ( 6.58 sec) G0W0_kpoints_in_self_energy_gap_printing.inp 18.7207 OK ( 7.43 sec) G0W0_kpoints_in_self_energy_open_shell.inp 14.0599 OK ( 5.25 sec) G0W0_kpoints_in_self_energy_open_shell.inp 27.6374 OK ( 3.68 sec) G0W0_IH_SOC.inp 17.2636 OK ( 2.55 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-gw-kpoints (124 of 343) done in 54.96 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-almo-2 almo-fullx.inp -137.6538696 OK ( 2.65 sec) almo-no-deloc.inp -137.5573048 OK ( 2.21 sec) s-almo-no-deloc.inp -376.1008303 OK ( 3.16 sec) s-almo-no-deloc-odd-ne.inp -115.2556114 OK ( 3.34 sec) FH-chain.inp -98.10832 OK ( 2.59 sec) ion-pair.inp -115.0062796 OK ( 22.59 sec) LiF.inp -127.5393195 OK ( 8.68 sec) zero-electron-frag.inp -98.72860526 OK ( 4.16 sec) matrix-iterate.inp -127.3791245 OK ( 10.46 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-almo-2 (125 of 343) done in 59.85 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109 OK ( 4.71 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 4.50 sec) c2h2-gpw-off.inp -12.47387109 OK ( 4.41 sec) c2h2-gpw-off.inp 0.261219 OK ( 4.58 sec) c2h2-gpw-reduce.inp -12.47387109 OK ( 4.49 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 4.46 sec) c2h2-gpw-restore.inp -12.47387109 OK ( 4.52 sec) c2h2-gpw-restore.inp 0.261219 OK ( 4.57 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-lvlshift (126 of 343) done in 36.24 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.368509641 OK ( 7.04 sec) CH3-PBE0.inp -7.369362463 OK ( 4.81 sec) CH3-PBE0_TC.inp -7.358801267 OK ( 10.32 sec) CH4-HSE06.inp -8.077521728 OK ( 4.42 sec) CH4-HSE06_2.inp -8.077521728 OK ( 4.35 sec) CH4-HSE06_TC_2.inp -8.077521728 OK ( 6.56 sec) CH4-rsLDA.inp -8.480911466 OK ( 5.39 sec) CH4-PBE0.inp -8.078590575 OK ( 3.42 sec) CH4-PBE0_TC.inp -8.064936474 OK ( 6.48 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-hfx-wfn-fitting (127 of 343) done in 52.78 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QMMM/SE/regtest water_3.inp -12.77734717 OK ( 0.57 sec) mol.inp -71.38319575 OK ( 7.13 sec) h2_dbg_0.inp -0.007521270062 OK ( 0.26 sec) h2_dbg_1.inp 0.07449104436 OK ( 0.20 sec) h2_dbg_-2_2.inp -316.5142764 OK ( 0.09 sec) h2_dbg_-2.inp -14.74473538 OK ( 0.08 sec) water_3_fdbg.inp -348.9415046 OK ( 1.60 sec) water_3_fdbg_inv.inp -352.1282891 OK ( 1.76 sec) water_3_full.inp -12.81907199 OK ( 0.77 sec) water_3_full_num.inp -12.81907197 OK ( 0.78 sec) water_3_NOwalls.inp -12.79070273 OK ( 3.47 sec) water_3_walls.inp -12.77641355 OK ( 3.53 sec) water_3_walls_q.inp -12.78669775 OK ( 3.50 sec) zwitt.inp -33.63388758 OK ( 2.86 sec) mol_CSVR_gen1.inp -37.69049291 OK ( 3.92 sec) mol_CSVR_gen2.inp -37.67509074 OK ( 3.83 sec) mol_CSVR_gen3.inp -37.7007452 OK ( 3.93 sec) mol_sph_cut.inp -70.70969683 OK ( 3.24 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QMMM/SE/regtest (128 of 343) done in 41.51 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-tddfpt-lri h2o_lri01_only_es.inp 0.941247 OK ( 8.30 sec) h2o_lri02_es_and_gs.inp 0.942159 OK ( 9.75 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-tddfpt-lri (129 of 343) done in 18.05 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-debug-2 h2o_lri.inp 22.21655586 OK ( 9.77 sec) h2o_pade_fd.inp 16.83333632 OK ( 10.61 sec) h2o_hfx.inp 10.69901972 OK ( 3.95 sec) h2o_hfx_admm.inp 15.32510905 OK ( 7.89 sec) h2o_admm_gapw.inp - TIMED OUT ( 400.84 sec) h2o_admm_x.inp - RUNTIME FAIL ( 3.51 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-debug-2 (130 of 343) done in 436.57 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-debug-1 h2o_dipole.inp 0.9089276367 OK ( 7.58 sec) h2o_polar.inp 16.63476914 OK ( 6.98 sec) h2o_pdip.inp 0.9610185618 OK ( 5.42 sec) h2o_periodic.inp 13.97414407 OK ( 6.98 sec) h2o_gga.inp 16.51424715 OK ( 13.08 sec) h2o_gapw.inp - RUNTIME FAIL ( 5.77 sec) h2o_gapw_xc.inp - TIMED OUT ( 400.88 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-debug-1 (131 of 343) done in 446.68 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-kp-2 Ar_1.inp - OK ( 13.16 sec) Ar_2.inp -1055.791708 OK ( 0.75 sec) Ar_3.inp - RUNTIME FAIL ( 2.09 sec) Al_1_4.inp -8.279315966 OK ( 15.47 sec) H_sym.inp - OK ( 0.77 sec) cc1.inp -45.6476139 OK ( 14.18 sec) cc2.inp -46.0362557 OK ( 14.87 sec) C_bs.inp -11.26359819 OK ( 1.34 sec) C_band1.inp -45.08915811 OK ( 6.27 sec) C_band2.inp -45.08915811 OK ( 5.87 sec) C_band3.inp -45.08903831 OK ( 8.05 sec) ccn1.inp 12.8455 OK ( 4.61 sec) ccn2.inp 12.8456 OK ( 6.59 sec) ccn3.inp 3.7586 OK ( 2.77 sec) ccn4.inp 3.7586 OK ( 4.11 sec) cc2_lri.inp -55.6372519 OK ( 8.67 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-kp-2 (132 of 343) done in 109.58 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349885 OK ( 3.85 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212145 OK ( 9.41 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452 OK ( 2.02 sec) CH2O_tddfpt_stda-pbe-s_doexchange.inp 0.155105 OK ( 2.13 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483 OK ( 0.19 sec) CH2O_stda-xtb-s.inp 0.0779158 OK ( 0.22 sec) CH2O_stda-dip.inp 0.0779158 OK ( 0.22 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658 OK ( 1.53 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329 OK ( 3.19 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565 OK ( 1.52 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391 OK ( 2.37 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489 OK ( 2.37 sec) H2O_tddfpt_stda-s-1.inp 0.173021 OK ( 0.70 sec) NO_tddfpt_stda-s-1.inp 0.375613 OK ( 2.43 sec) water_xTB.inp 0.125917 OK ( 5.75 sec) water_xTBi_NTO.inp 0.125917 OK ( 5.92 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-tddfpt-stda (133 of 343) done in 43.82 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/Fist/regtest-opt geo_opt_bfgs.inp -35.28242207 OK ( 0.39 sec) geo_opt_cg_2pnt.inp -35.28242212 OK ( 0.34 sec) geo_opt_cg_fit.inp -35.28242213 OK ( 0.68 sec) geo_opt_cg_gold.inp -35.28242213 OK ( 0.56 sec) geo_opt_lbfgs.inp -35.28242213 OK ( 0.22 sec) cell_opt_direct_bfgs.inp -35.64408421 OK ( 0.64 sec) cell_opt_direct_cg_2pnt.inp -35.64408421 OK ( 0.71 sec) cell_opt_direct_cg_gold.inp -35.6440842 OK ( 1.72 sec) cell_opt_direct_lbfgs.inp -35.6440842 OK ( 0.37 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.64408417 OK ( 1.95 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.64408415 OK ( 1.08 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.6440842 OK ( 2.38 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.6440842 OK ( 1.85 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.6440842 OK ( 0.79 sec) cs_geo_opt_bfgs.inp -34.16577569 OK ( 0.48 sec) cs_geo_opt_cg_2pnt.inp -34.16577586 OK ( 0.40 sec) cs_geo_opt_cg_fit.inp -34.16577584 OK ( 0.92 sec) cs_geo_opt_cg_gold.inp -34.16577584 OK ( 0.82 sec) cs_geo_opt_lbfgs.inp -34.16577567 OK ( 0.20 sec) cs_cell_opt_direct_bfgs.inp -34.18739587 OK ( 0.71 sec) cs_cell_opt_direct_cg_2pnt.inp -34.18739587 OK ( 0.55 sec) cs_cell_opt_direct_cg_gold.inp -34.18739587 OK ( 1.45 sec) cs_cell_opt_direct_lbfgs.inp -34.18739587 OK ( 0.30 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.18739492 OK ( 1.22 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.1873957 OK ( 0.67 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.18739586 OK ( 1.26 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.18739586 OK ( 0.93 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.18739584 OK ( 0.83 sec) mc_cs_geo_opt_lbfgs.inp -136.6631049 OK ( 0.44 sec) cell_sym_cubic.inp -129.1224791 OK ( 1.75 sec) cell_sym_hexagonal_gamma_120.inp -129.0520653 OK ( 2.08 sec) cell_sym_hexagonal_gamma_60.inp -129.0520653 OK ( 2.05 sec) cell_sym_hexagonal.inp -129.0520653 OK ( 2.10 sec) cell_sym_monoclinic.inp -129.2863703 OK ( 2.02 sec) cell_sym_monoclinic_gamma_ab.inp -129.2369267 OK ( 1.92 sec) cell_sym_none.inp -129.2863703 OK ( 2.00 sec) cell_sym_orthorhombic.inp -129.2863695 OK ( 1.84 sec) cell_sym_rhombohedral.inp -129.0343711 OK ( 1.57 sec) cell_sym_tetragonal_ab.inp -129.2369243 OK ( 1.61 sec) cell_sym_tetragonal_ac.inp -129.2219513 OK ( 1.47 sec) cell_sym_tetragonal_bc.inp -129.1231861 OK ( 1.51 sec) cell_sym_tetragonal.inp -129.2369243 OK ( 1.67 sec) cell_sym_triclinic.inp -129.2863703 OK ( 1.99 sec) cell_opt_constraint_none.inp -1210.562919 OK ( 1.48 sec) cell_opt_constraint_xy.inp -1210.460826 OK ( 1.48 sec) cell_opt_constraint_z.inp -1210.524637 OK ( 1.42 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/Fist/regtest-opt (134 of 343) done in 54.79 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.18255767 OK ( 5.05 sec) RI_MP2_H2O_MME.inp -17.05423699 OK ( 1.98 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.0568514 OK ( 4.45 sec) RI_MP2_CH3.inp -7.284101371 OK ( 3.33 sec) RI_MP2_CH3_single_group.inp -7.284101371 OK ( 3.27 sec) RI_MP2_CH3_auto.inp -7.28398619 OK ( 3.21 sec) RI_MP2_H2O_svd.inp -17.04948563 OK ( 2.61 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ri-mp2 (135 of 343) done in 23.91 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/MC/regtest MC_QS.inp -51.34794469 OK ( 1.55 sec) MC_QS_restart.inp -51.34909 OK ( 1.93 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 3.10 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.96 sec) GEMC_swap_box1.inp 0.558722 OK ( 4.31 sec) canonical.inp 0.55333815 OK ( 0.18 sec) canonical_bias.inp 0.38566238 OK ( 0.50 sec) virial.inp -723.498 OK ( 0.58 sec) hmc.inp -2.49775342 OK ( 9.94 sec) MC_QS_cluster.inp -123.5071437 OK ( 15.73 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/MC/regtest (136 of 343) done in 40.78 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.4955367553 OK ( 2.98 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703449 OK ( 2.39 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711206 OK ( 2.39 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703449 OK ( 2.33 sec) MD-1.inp -8.090700101 OK ( 8.72 sec) MD-2_OT.inp -8.088156907 OK ( 8.67 sec) MD-2_no_OT.inp -8.088175947 OK ( 8.54 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-admm-4 (137 of 343) done in 36.01 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754473 OK ( 3.57 sec) argon06.inp -85.18920857 OK ( 1.81 sec) argon07.inp -85.02497818 OK ( 3.67 sec) argon08.inp -85.02306261 OK ( 3.65 sec) argon09.inp -85.02787776 OK ( 2.34 sec) argon10.inp -85.0278647 OK ( 2.32 sec) argon11.inp -84.67837137 OK ( 3.46 sec) argon12.inp -84.67843112 OK ( 4.37 sec) argon13.inp -84.81673426 OK ( 2.88 sec) argon14.inp -84.69943318 OK ( 1.37 sec) argon-beef.inp -42.46387625 OK ( 5.67 sec) dftd3bj_t1.inp -0.003551237838 OK ( 0.28 sec) dftd3bj_t2.inp -0.0589735622 OK ( 1.10 sec) dftd3bj_t3.inp -0.001124240038 OK ( 3.33 sec) dftd3bj_t4.inp -84.29833903 OK ( 2.23 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-dft-vdw-corr-3 (138 of 343) done in 42.05 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.04511253985 OK ( 0.55 sec) multipole_dip_qu.dbg_f_real.inp 0.04511287382 OK ( 2.17 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929 OK ( 1.00 sec) multipole_dipole.dbg_f.inp -0.3863523169 OK ( 0.80 sec) multipole_dipole.dbg_f_real.inp -0.3863519829 OK ( 0.94 sec) multipole_dipole.dbg_f_rec.inp -0.3875468693 OK ( 1.38 sec) multipole_quadrupole.dbg_f.inp -0.9649256212 OK ( 0.92 sec) multipole_quadrupole.dbg_f_real.inp -0.9649256212 OK ( 2.11 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475286 OK ( 1.57 sec) deca_ala_avg2.inp -1.046403931 OK ( 0.40 sec) deca_ala_noavg.inp -1.036150905 OK ( 0.22 sec) multipole_ch_dip.dbg_st.inp 1.3963e-08 OK ( 1.12 sec) multipole_ch_dip_qu.dbg_st.inp 3.6253e-08 OK ( 0.68 sec) multipole_ch_qu.dbg_st.inp 5.1385e-08 OK ( 0.61 sec) multipole_charge.dbg_st.inp 1.737e-09 OK ( 0.21 sec) multipole_dip_qu.dbg_st.inp 3.2576e-08 OK ( 0.65 sec) multipole_dipole.dbg_st.inp 1.0655e-08 OK ( 1.09 sec) multipole_quadrupole.dbg_st.inp 5.7912e-08 OK ( 1.21 sec) water_charge_no_array.inp -0.0003964367484 OK ( 0.97 sec) water_charge_array.inp -0.0003964367484 OK ( 0.84 sec) water_charge_no_array_ewald.inp -0.0003964974328 OK ( 0.65 sec) water_charge_array_ewald.inp -0.0003964974328 OK ( 0.62 sec) water_charge_no_array_pme.inp -0.0003964366851 OK ( 1.05 sec) water_charge_array_pme.inp -0.0003964366851 OK ( 1.02 sec) argon_atprop.inp -0.2112299639 OK ( 2.97 sec) water_atprop_spme.inp 0.003747604587 OK ( 1.43 sec) water_atprop_pme.inp 0.003755557608 OK ( 2.73 sec) water_atprop_ewald.inp 0.003756647045 OK ( 1.00 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/Fist/regtest-1-4 (139 of 343) done in 30.91 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-gpw-1 Ar.inp -21.04944231 OK ( 1.55 sec) NO2_lsd.inp -41.80953287 OK ( 2.47 sec) Ar-2.inp -21.04944231 OK ( 1.53 sec) Ar-3.inp -21.04610872 OK ( 1.51 sec) H2O_tddfpt.inp - OK ( 8.58 sec) H2O-tddfpt-saop.inp -17.10443967 OK ( 4.89 sec) Ar-4.inp -21.0235417 OK ( 1.87 sec) Ar-5.inp -20.99356123 OK ( 1.43 sec) pyridine.inp -57.88808977 OK ( 1.94 sec) Ar-12.inp -20.98454527 OK ( 1.26 sec) Ar-6.inp -63.10192148 OK ( 1.36 sec) Ar-7.inp -63.10192148 OK ( 1.32 sec) Ar-8.inp -63.10192148 OK ( 1.33 sec) Ar-9.inp -63.29915444 OK ( 1.51 sec) Ar-10.inp -63.29916456 OK ( 1.43 sec) Ar-11.inp -63.29916456 OK ( 1.44 sec) Ar-13.inp -21.1988777 OK ( 1.99 sec) K2.inp -0.3765297932 OK ( 1.80 sec) H2.inp -1.06345575 OK ( 1.31 sec) H2O-geoopt.inp -17.15265559 OK ( 2.12 sec) H2O-fixed.inp -17.15247383 OK ( 2.38 sec) h2o_dip_berry.inp 2.916463 OK ( 1.42 sec) h2o_dip_iso.inp 2.8853975 OK ( 1.36 sec) H2-inpp.inp - OK ( 1.28 sec) vdW_PP_GRIMME.inp -0.002910714182 OK ( 1.34 sec) core_pp_1.inp -17.06757317 OK ( 1.28 sec) core_pp_2.inp -16.52445511 OK ( 1.37 sec) vdW_PP_GRIMME_p1.inp -0.001365184193 OK ( 1.12 sec) vdW_PP_GRIMME_p2.inp -0.03685997321 OK ( 1.33 sec) Ar-fine-1.inp -21.10344502 OK ( 1.26 sec) H2O-none.inp -17.64549062 OK ( 1.28 sec) H2O-noheader.inp -17.64549062 OK ( 1.28 sec) h4.t1.inp -2.092710011 OK ( 1.27 sec) h4.t2.inp -1.169085773 OK ( 1.32 sec) h4.t3.inp -2.027288092 OK ( 1.32 sec) h4.t4.inp 2.205453342 OK ( 1.32 sec) h4.t5.inp -2.092710011 OK ( 1.26 sec) h2.t1.inp -1.136675562 OK ( 3.69 sec) h2.t2.inp -1.136675562 OK ( 3.75 sec) Li2-0-SCF-PBE.inp -3.497947795 OK ( 11.55 sec) Li2-1-nSCF-EV.inp -3.564447116 OK ( 1.43 sec) Li2-2-nSCF-EV93.inp -3.888849127 OK ( 1.47 sec) Li2-3-nSCF-EV93.inp 0.05449668078 OK ( 1.46 sec) Li2-4-nSCF-EV93.inp -0.1289939049 OK ( 1.45 sec) Ne_debug.inp -34.3345711 OK ( 2.82 sec) ghost_md.inp - OK ( 2.23 sec) hf.inp -19.51410572 OK ( 1.32 sec) He_PBE.inp -1.143985245 OK ( 1.80 sec) h2q.inp -0.7616221059 OK ( 1.15 sec) moldip_voronoi.inp -41.88176215 OK ( 3.28 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-gpw-1 (140 of 343) done in 103.24 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-almo-md almo-md-full-scf.inp -136.7058452 OK ( 7.46 sec) almo-md-full-x-then-scf.inp -136.9860951 OK ( 10.85 sec) almo-md-no-aspc.inp -136.4734843 OK ( 3.91 sec) xalmo-scf-md.inp -136.7055993 OK ( 7.16 sec) almo-md.inp -136.6225825 OK ( 4.25 sec) almo-md-wannier.inp -136.473479 OK ( 2.89 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-almo-md (141 of 343) done in 36.53 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/SE/regtest-2-1 H2O-MNDO.inp -351.4106285 OK ( 0.10 sec) c2h4.inp -311.7837339 OK ( 0.10 sec) ch2o.inp -475.5869878 OK ( 0.13 sec) ch4.inp -180.0547149 OK ( 0.08 sec) ch4-restart.inp -180.0547149 OK ( 0.07 sec) h2o.inp -348.5620132 OK ( 0.24 sec) h2o_lsd.inp -348.5620132 OK ( 0.35 sec) h2op.inp -325.3545797 OK ( 0.10 sec) hcn.inp -346.4968612 OK ( 0.08 sec) hf.inp -499.9850666 OK ( 0.26 sec) nh4.inp -256.9896545 OK ( 0.13 sec) st.inp -2068.332961 OK ( 0.58 sec) ch4-ot.inp -180.0538543 OK ( 0.23 sec) h2o_lsd-ot.inp -348.5620131 OK ( 4.20 sec) O-ROKS.inp -316.09952 OK ( 0.08 sec) O2-ROKS.inp -641.5694794 OK ( 0.32 sec) NO2-ROKS.inp -746.4119576 OK ( 0.26 sec) hf_z.inp -499.2811363 OK ( 0.24 sec) h2o_meta.inp -12.75886154 OK ( 2.60 sec) H2O-PDDG.inp -327.8774772 OK ( 0.08 sec) b2h6_pm6.inp -191.2693215 OK ( 0.23 sec) ch2o_pm6.inp -440.2305129 OK ( 0.20 sec) hcn_pm6.inp -314.5286831 OK ( 0.18 sec) md.inp -233.396761 OK ( 1.24 sec) O2-ROKS-PM6.inp -580.1458878 OK ( 0.34 sec) hcl.inp -279.2212295 OK ( 5.47 sec) hcl_ot.inp -279.2247195 OK ( 13.17 sec) hcl_z.inp -279.2140302 OK ( 4.26 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/SE/regtest-2-1 (142 of 343) done in 35.34 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600127 OK ( 4.69 sec) 2H2O_dpa_2.inp -34.38595272 OK ( 4.61 sec) 2H2O_dpa_3.inp -34.38555817 OK ( 4.91 sec) 2H2O_dpa_4.inp -34.32111668 OK ( 4.32 sec) 2H2O_dpa_5.inp -34.38555815 OK ( 6.76 sec) 2H2O_dpa_6.inp -34.32111656 OK ( 6.32 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-lrigpw-2 (143 of 343) done in 31.62 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066 OK ( 5.60 sec) H2_dist_0.9_pao.inp -1.15369683 OK ( 5.09 sec) H2_dist_1.2_pao.inp -1.105593016 OK ( 4.28 sec) H2_dist_0.9_GP.inp -1.153605591 OK ( 0.41 sec) H2_dist_0.9_NN.inp -1.153602374 OK ( 1.43 sec) H2_dist_0.9_LAZY.inp -1.153510619 OK ( 0.39 sec) H2_GP_pot_checkforces.inp - OK ( 2.57 sec) H2_GP_overlap_checkforces.inp - OK ( 2.23 sec) H2_GP_r12_checkforces.inp - OK ( 2.48 sec) H2_LAZY_checkforces.inp - OK ( 2.51 sec) H2_NN_r12_checkforces.inp - OK ( 3.38 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-pao-4 (144 of 343) done in 30.37 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/SE/regtest-3-4 SiO2_lr_quad.inp -80.52738667 OK ( 4.61 sec) Al2O3.inp -202.4557038 OK ( 2.01 sec) gly_noangvel.inp -49.65419017 OK ( 2.96 sec) Co_complex.inp -134.129934 OK ( 0.96 sec) N3_rp_md.inp -270.16556 OK ( 6.67 sec) N3_dp_md.inp -270.1656937 OK ( 6.43 sec) N3_rp_dp_md.inp -270.165613 OK ( 6.46 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/SE/regtest-3-4 (145 of 343) done in 30.11 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/Fist/regtest-pol H2O-dimer-dangchang.inp -0.007071494644 OK ( 0.11 sec) H2OandI-dangchang.inp -2.649722647 OK ( 6.11 sec) deca_cg.inp -0.7108721183 OK ( 0.18 sec) deca_sc.inp -0.2527794713 OK ( 0.24 sec) ethanol_cg.inp -0.09237742877 OK ( 0.07 sec) ethanol_sc.inp -0.09237742877 OK ( 0.08 sec) nacl_cg.inp -160.3038542 OK ( 0.75 sec) nacl_sc.inp -160.3038542 OK ( 1.22 sec) quartz_cg.inp 11.09106256 OK ( 6.38 sec) quartz_sc.inp 11.09106257 OK ( 5.90 sec) flibe.inp -1.175120404 OK ( 0.17 sec) fli_small1.inp 1.310083444 OK ( 0.06 sec) fli_small2.inp -0.280532103 OK ( 0.06 sec) fli_small3.inp -0.2042610216 OK ( 0.06 sec) KCl.inp -24.17934865 OK ( 1.42 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/Fist/regtest-pol (146 of 343) done in 22.82 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-gpw-4 H2O-5.inp -17.14546536 OK ( 0.75 sec) H2O-6.inp -17.14603642 OK ( 0.35 sec) H2-geo-1.inp -0.5853180852 OK ( 0.55 sec) H2-geo-2.inp -1.123652437 OK ( 1.64 sec) H2-geo-3.inp -1.123645498 OK ( 1.41 sec) H2-geo-4.inp -1.091085736 OK ( 3.89 sec) H2-geo-5.inp -1.151548651 OK ( 8.35 sec) Cu.inp -64.51883503 OK ( 0.78 sec) H2O-debug-1.inp -8.120845918 OK ( 1.73 sec) H2O-debug-2.inp -16.00183627 OK ( 1.08 sec) H2O-debug-3.inp -15.74262975 OK ( 0.74 sec) H2O-debug-4.inp -15.74262975 OK ( 0.82 sec) H2O-debug-5.inp -0.5351298661 OK ( 3.50 sec) H2O-debug-6.inp -0.5351259941 OK ( 7.41 sec) H2O-debug-7.inp -34.0112205 OK ( 6.20 sec) C2H4-meta.inp -14.34735861 OK ( 0.79 sec) test-pdb.inp -115.7799696 OK ( 1.89 sec) H2O+SC.inp - OK ( 1.26 sec) spin_restraint.inp -4.638688025 OK ( 1.82 sec) H2O-meta_g.inp -17.16168354 OK ( 2.76 sec) H2O-meta_hydro.inp -77.65379786 OK ( 2.87 sec) H2O-7.inp -17.14737299 OK ( 1.09 sec) H2O_wavelet_free.inp -16.59417145 OK ( 0.84 sec) H2O_wavelet_free2.inp -16.58217277 OK ( 0.77 sec) H2O_wavelet_XZ.inp -16.58705135 OK ( 0.67 sec) NO2-EFG-1.inp 0.289520635 OK ( 0.63 sec) H2O-8.inp -16.99998002 OK ( 0.57 sec) H2O-9.inp -17.16151289 OK ( 3.18 sec) H.inp -0.4034550831 OK ( 0.56 sec) basis_none_1.inp -17.10569679 OK ( 3.38 sec) basis_none_2.inp -17.11076727 OK ( 1.95 sec) cell-1.inp -21.04955836 OK ( 0.67 sec) cell-2.inp -21.04965587 OK ( 0.64 sec) He3_multi_ddapc.inp -7.334966945 OK ( 1.07 sec) N.inp -9.66927782 OK ( 0.50 sec) N_notfixedMM.inp -9.660800479 OK ( 0.49 sec) h2o-otdiag.inp -17.09951347 OK ( 2.00 sec) h2o-diag.inp -16.10105776 OK ( 0.31 sec) h2o-diag-sub.inp -17.10796281 OK ( 0.61 sec) h2o-otdiag-lsd.inp -12.43939517 OK ( 2.22 sec) H2O-extpot.inp -17.14000272 OK ( 2.33 sec) H-extpot.inp 0.3675831492 OK ( 0.68 sec) H2O-analytic_vee.inp -17.16508983 OK ( 3.28 sec) H2O-read_cube.inp -17.16506959 OK ( 1.86 sec) 2H2O_meta_welltemp.inp -34.16302155 OK ( 1.84 sec) ND3_meta_welltemp.inp -11.80921592 OK ( 1.05 sec) H2O-gapw.inp - TIMED OUT ( 402.40 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-gpw-4 (147 of 343) done in 486.20 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.953328489 OK ( 2.86 sec) HeH-water-cdft-state-1.inp - OK ( 5.53 sec) HeH-water-cdft-state-2.inp - OK ( 4.10 sec) HeH-water-mixed-cdft-1.inp 0.3189407584 OK ( 1.96 sec) HeH-water-mixed-cdft-2.inp 0.3189407584 OK ( 2.44 sec) HeH-water-mixed-cdft-3.inp -2.564762048 OK ( 4.68 sec) HeH-water-mixed-cdft-4.inp -2.564762048 OK ( 6.69 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QMMM/QS/regtest-cdft (148 of 343) done in 28.26 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-gw G0W0_H2O_PBE0.inp -17.09219981 OK ( 1.85 sec) G0W0_H2O_PBE0_ADMM.inp -17.08840479 OK ( 2.45 sec) G0W0_H2O_PBE_ADMM.inp -17.11063526 OK ( 1.77 sec) evGW_H2O_PBE.inp -17.05243767 OK ( 1.92 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.10220386 OK ( 3.81 sec) evGW_OH_PBE.inp -16.41492052 OK ( 2.83 sec) evGW_H2O_PBE_RI_HFX.inp -13.11247419 OK ( 1.64 sec) G0W0_H2O_PBE_periodic.inp -17.14484312 OK ( 5.89 sec) G0W0_H2O_PBE_pade.inp 16.2212 OK ( 1.48 sec) evGW_OH_PBE_svd.inp -16.41492051 OK ( 2.88 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.11247419 OK ( 1.71 sec) scGW0_H2O_PBE.inp -17.1184412 OK ( 1.88 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-gw (149 of 343) done in 30.11 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725 OK ( 3.32 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726 OK ( 3.78 sec) Ar_mixed_cuboidal.inp -21.07447023 OK ( 6.98 sec) Ar_mixed_cylindrical.inp -21.0744717 OK ( 6.82 sec) Ar_neumann_x_periodic_yz.inp -21.07468629 OK ( 0.92 sec) Ar_neumann_z_periodic_xy.inp -21.07468629 OK ( 0.86 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.0743883 OK ( 2.01 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ps-implicit-1-1 (150 of 343) done in 24.68 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-nmr-1 H2O-NMR-1.inp 60.5916 OK ( 1.93 sec) H2O-NMR-1_rst.inp 60.5916 OK ( 1.42 sec) H2O-NMR-2.inp 60.5387 OK ( 1.91 sec) H2O-NMR-3.inp 60.4205 OK ( 1.73 sec) H2O-NMR-4.inp 75.1661 OK ( 1.32 sec) H2O-NMR-5.inp 60.5387 OK ( 1.95 sec) H2O-NMR-6.inp 60.5387 OK ( 1.93 sec) H2O-NMR-7.inp 60.5916 OK ( 1.73 sec) H2O-NMR-8.inp 60.5387 OK ( 1.96 sec) H2O-NMR-9.inp 60.4205 OK ( 1.69 sec) H2O-NMR-10.inp 60.5916 OK ( 1.72 sec) H2O-NMR-11.inp 60.5387 OK ( 1.89 sec) H2O-NMR-12.inp 60.6583 OK ( 1.73 sec) H2O-NMR-1-postene.inp 60.5916 OK ( 1.74 sec) H2O-NMR-1-postgeo.inp 64.1761 OK ( 6.37 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-nmr-1 (151 of 343) done in 31.02 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ot-1 H2O.inp -17.13993294 OK ( 0.90 sec) H2O-print.inp -17.13993294 OK ( 2.61 sec) H2O-OT-1.inp -17.13993289 OK ( 1.07 sec) H2O-OT-2.inp -17.13993271 OK ( 0.95 sec) H2O-OT-3.inp -17.14010565 OK ( 2.91 sec) H2O-OT-4.inp -17.13983664 OK ( 0.56 sec) H2O-OT-5.inp -17.1402812 OK ( 0.33 sec) H2O-OT-6.inp -17.14023441 OK ( 1.54 sec) H2-1.inp -0.8143492894 OK ( 0.86 sec) H2-2.inp -0.8055180833 OK ( 0.62 sec) H2-3.inp -0.8189345848 OK ( 0.82 sec) Ar-14.inp -20.95260104 OK ( 0.21 sec) Ar-15.inp -20.94915329 OK ( 0.29 sec) Ar-16.inp -20.95260104 OK ( 0.21 sec) Ar-17.inp -20.94915311 OK ( 0.24 sec) Ar-18.inp -20.95260104 OK ( 0.21 sec) Ar-19.inp -20.94915329 OK ( 0.27 sec) Ar-20.inp -20.95260104 OK ( 0.21 sec) Ar-21.inp -20.9491533 OK ( 0.25 sec) H2O-7.inp -16.61131961 OK ( 0.28 sec) H2O-8.inp -16.81098264 OK ( 0.94 sec) H2O-9.inp -16.81101028 OK ( 0.59 sec) H2O-10.inp -16.81101155 OK ( 0.66 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 1.50 sec) H2O-OT-ASPC-2.inp -17.13994191 OK ( 1.14 sec) H2O-OT-ASPC-3.inp -17.13994199 OK ( 1.64 sec) H2O-OT-ASPC-4.inp -17.13994198 OK ( 1.58 sec) H2O-OT-ASPC-5.inp -17.13993069 OK ( 0.91 sec) H2O-OT-ASPC-6.inp -17.13941008 OK ( 0.80 sec) H2O-bs_input.inp -17.13993294 OK ( 0.71 sec) H2O-broyden-1.inp -17.16150836 OK ( 1.58 sec) H2O-broyden-2.inp -17.16049548 OK ( 1.62 sec) H2O-inverse_up.inp -17.14017488 OK ( 1.34 sec) H2O-magnetic.inp - OK ( 0.61 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ot-1 (152 of 343) done in 30.96 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/Fist/regtest-15 metadyn1.inp -0.004656729457 OK ( 0.29 sec) metadyn2.inp -0.001467269462 OK ( 0.25 sec) metadyn3.inp -0.004655413968 OK ( 0.25 sec) metadyn4.inp -0.004664340983 OK ( 0.25 sec) metadyn5.inp 0.002608156579 OK ( 0.31 sec) metadyn6.inp -0.0001905990685 OK ( 0.29 sec) metadyn7.inp -0.0003393490556 OK ( 0.29 sec) metadyn8.inp 0.009809400932 OK ( 0.28 sec) fixed_points.inp 17.20019987 OK ( 0.07 sec) mtd_test0.inp -0.007528444529 OK ( 4.16 sec) mtd_test0_hill.inp -0.008277939535 OK ( 4.65 sec) mtd_test0_cuthill.inp -0.008761486349 OK ( 4.71 sec) mtd_test0_hillslow.inp -0.009752719333 OK ( 4.59 sec) mtd_test0_cuthillslow.inp -0.009807947449 OK ( 4.73 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/Fist/regtest-15 (153 of 343) done in 25.12 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/SE/regtest H2O-MNDO.inp -351.4106285 OK ( 0.11 sec) c2h4.inp -311.7837339 OK ( 0.09 sec) ch2o.inp -475.5869878 OK ( 0.11 sec) ch4.inp -180.0547149 OK ( 0.10 sec) ch4-restart.inp -180.0547149 OK ( 0.08 sec) h2o.inp -348.5620132 OK ( 0.22 sec) h2o_lsd.inp -348.5620132 OK ( 0.30 sec) h2op.inp -325.3545797 OK ( 0.10 sec) hcn.inp -346.4968612 OK ( 0.09 sec) hf.inp -499.9850666 OK ( 0.22 sec) nh4.inp -256.9896545 OK ( 0.12 sec) st.inp -2068.332961 OK ( 0.57 sec) ch4-ot.inp -180.0538543 OK ( 0.23 sec) h2o_lsd-ot.inp -348.5620131 OK ( 4.08 sec) O-ROKS.inp -316.09952 OK ( 0.08 sec) O2-ROKS.inp -641.5694794 OK ( 0.30 sec) NO2-ROKS.inp -746.4119575 OK ( 0.27 sec) c2h4_rm1.inp -306.7650672 OK ( 0.08 sec) h2op_2.inp -329.2584342 OK ( 0.73 sec) h2po4.inp -2630.346133 OK ( 2.86 sec) geom.inp -5484.981154 OK ( 4.08 sec) b2h6_pm6.inp -191.2693215 OK ( 0.26 sec) ch2o_pm6.inp -440.2305129 OK ( 0.19 sec) hcn_pm6.inp -314.5286831 OK ( 0.18 sec) H2O-MNDOD.inp -351.4106285 OK ( 0.28 sec) hcl.inp -277.9825332 OK ( 0.15 sec) brcl.inp -421.7043924 OK ( 0.19 sec) sih_x.inp -96.26092844 OK ( 0.12 sec) sih_y.inp -96.26092844 OK ( 0.15 sec) tio.inp -349.2495412 OK ( 0.18 sec) tio_noheader.inp -349.2495412 OK ( 0.25 sec) H2O-MNDO-si.inp -351.4106285 OK ( 0.10 sec) H2O-MNDO-si-nc.inp -351.4106285 OK ( 0.09 sec) h2o_gks.inp -312.5023836 OK ( 0.10 sec) h2o_gks_p.inp -312.5025523 OK ( 0.94 sec) h2o_gks_e.inp -312.2850627 OK ( 0.69 sec) ice-ewald-mol.inp -2502.02062 OK ( 0.35 sec) ice-ewald-nomol.inp -2502.02062 OK ( 0.33 sec) ice-ewald-r_cut.inp -2502.018523 OK ( 0.35 sec) dimer_atprop.inp -697.0821151 OK ( 0.90 sec) h2o_vib.inp 1922.908914 OK ( 1.93 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/SE/regtest (154 of 343) done in 22.52 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.0229073561 OK ( 1.16 sec) dftd3_t5.inp -0.0001209522682 OK ( 1.06 sec) dftd3_t6.inp -84.2986351 OK ( 2.25 sec) dftd3_t7.inp -84.2986245 OK ( 2.26 sec) dftd3_t8.inp -0.00115782786 OK ( 3.22 sec) dftd3_t9.inp -0.001157726418 OK ( 1.17 sec) dftd3_t10.inp -0.001172963258 OK ( 1.18 sec) dftd3_t11.inp -84.29864001 OK ( 2.08 sec) dftd3_t12.inp -0.001172963258 OK ( 1.12 sec) dftd3_t13.inp -0.0004503705683 OK ( 0.36 sec) dftd3_t14.inp -0.0002234912301 OK ( 0.35 sec) dftd3_t15.inp -0.0002234912301 OK ( 0.36 sec) dftd3_t16.inp -0.02423607727 OK ( 1.24 sec) argon-vdW-DF1.inp -85.04054535 OK ( 0.83 sec) argon-vdW-DF2.inp -85.20254545 OK ( 0.74 sec) argon-vdW-DF-cx.inp -84.54205188 OK ( 0.76 sec) argon-vdW-DF1-C09.inp -84.50117958 OK ( 0.72 sec) argon-vdW-DF-optB88.inp -84.83650261 OK ( 1.14 sec) argon-vdW-DF-optPBE.inp -84.83934532 OK ( 1.16 sec) argon-vdW-DF2-b86r.inp -84.62927315 OK ( 0.73 sec) argon-vdW-DF-cx0p.inp -42.30332493 OK ( 3.06 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-dft-vdw-corr-2 (155 of 343) done in 26.95 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.855057313 OK ( 3.89 sec) H2_tz2p_lri_diag.inp -1.057769084 OK ( 1.12 sec) H2_tz2p_lri_ot.inp -1.102638482 OK ( 1.08 sec) O2_opt_lribas.inp 0.0001055025 OK ( 1.45 sec) O2_opt_lribas_contract.inp 0.010713267 OK ( 1.40 sec) O2_debug_ints.inp - OK ( 1.27 sec) H2O_lri_stress.inp -17.14960221 OK ( 1.26 sec) H2O_lri_inv_autoselect.inp -17.14529622 OK ( 0.64 sec) H2O_lri_shg.inp -10.25090614 OK ( 0.91 sec) H2O_lri_molopt.inp -17.16069014 OK ( 4.97 sec) H2O_lri_ppl.inp 0.00096169 OK ( 3.97 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-lrigpw (156 of 343) done in 21.95 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/Fist/regtest-5 JAC.inp -123.3535437 OK ( 6.26 sec) JAC_us.inp -123.3028415 OK ( 6.19 sec) JAC_gen.inp -125.3316819 OK ( 6.38 sec) arginine.inp 0.1094507244 OK ( 0.23 sec) arginine0.inp 0.1152673853 OK ( 0.19 sec) arginine_crossC.inp 0.1152673853 OK ( 0.19 sec) water_reord.inp 0.001837009433 OK ( 0.45 sec) phenobenz.inp 0.2187388483 OK ( 0.25 sec) liquid.inp -85.77479499 OK ( 0.88 sec) wat125.inp -2.014827862 OK ( 0.34 sec) wat125_Tanneal.inp 125.766658 OK ( 0.32 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.35 sec) argon_GENPOT.inp -0.2112299542 OK ( 0.62 sec) H2O-1-GENPOT.inp -0.0001707547128 OK ( 0.10 sec) H2O-1-GENPOT-2.inp -0.0001707547128 OK ( 0.10 sec) argon_GENPOT_fcc-ql.inp 0.7372533149 OK ( 0.30 sec) H2OFe-5_75.inp -4.640857361 OK ( 0.61 sec) acn-2.inp - OK ( 0.73 sec) H2OFe-5_75-2.inp - OK ( 0.38 sec) I3.inp 13.03987398 OK ( 0.18 sec) water_tip4p.inp -0.01113905294 OK ( 0.90 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/Fist/regtest-5 (157 of 343) done in 25.95 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/Fist/regtest-6 NaCl_fe.inp 1.270033791 OK ( 1.25 sec) water_3_ddist.inp 0.01243314906 OK ( 0.60 sec) JAC_distr.inp -123.3535437 OK ( 6.87 sec) H2O-32_PME_distr.inp -0.6115441813 OK ( 0.27 sec) cf_genpot.inp -0.4377479285 OK ( 0.09 sec) Si_tersoff_rcut.inp -4.410687231 OK ( 0.63 sec) Si_tersoff.inp -4.410687231 OK ( 0.38 sec) Si_tersoff_2.inp -1.687751308 OK ( 2.53 sec) Si_tersoff_3.inp -7.597279448 OK ( 0.48 sec) C_tersoff.inp -97.15456117 OK ( 0.20 sec) SiH_tersoff.inp -3.433439655 OK ( 0.11 sec) ethene_colv1_g.inp 0.006465626681 OK ( 0.55 sec) ethene_colv2_g.inp 0.01767438685 OK ( 0.57 sec) nh3-meta-1_g.inp 0.1103559725 OK ( 0.45 sec) water_3_ddist_g.inp 0.01243314906 OK ( 0.45 sec) water_3_dist_g.inp -0.000146090953 OK ( 0.45 sec) water_3_dist_centers.inp 0.0001236953569 OK ( 0.48 sec) water_3_dist_centers2.inp 0.00111776817 OK ( 0.43 sec) water_3_dist_centers3.inp 0.00396688629 OK ( 0.44 sec) cubane_15.inp 0.1143720633 OK ( 0.30 sec) cubane_0.inp 0.1143720633 OK ( 0.31 sec) cf_genpot_debug.inp - OK ( 0.20 sec) uo2_buckmorse_nve.inp -50.76838906 OK ( 0.74 sec) water_3_dist_xyz.inp 0.0003678361904 OK ( 0.45 sec) argon_ext.inp 0.01844193736 OK ( 0.37 sec) extern_pot-test-01.inp -2.373498312 OK ( 0.12 sec) extern_pot-test-02.inp -2.373498312 OK ( 0.09 sec) extern_pot-test-03.inp -2.373498312 OK ( 0.10 sec) siepmann_sprik_top.inp -0.01384878753 OK ( 0.34 sec) siepmann_sprik_fcc.inp -0.005610226234 OK ( 0.34 sec) siepmann_sprik_OH.inp -0.07573957237 OK ( 0.35 sec) siepmann_sprik_H3O.inp -0.05598291509 OK ( 0.35 sec) siepmann_sprik_O.inp -0.05762036807 OK ( 0.35 sec) tabpot_total.inp -2.196556655 OK ( 0.53 sec) tabpot_cgo-cgo.inp 1.822518209 OK ( 0.45 sec) tabpot_cgo-res.inp -6.383543979 OK ( 0.45 sec) tabpot_res-res.inp 2.364469116 OK ( 0.47 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/Fist/regtest-6 (158 of 343) done in 23.54 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568 OK ( 4.87 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939354 OK ( 4.44 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211843 OK ( 5.94 sec) h2o_pbe0_admm-none_t1.inp -16.96838171 OK ( 4.49 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134032 OK ( 5.50 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-mom-2 (159 of 343) done in 25.25 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rtp-5 H2O-dens-pulse-1.inp -17.16754063 OK ( 1.80 sec) H2O-dens-pulse-2.inp -17.17094396 OK ( 1.77 sec) H2O-dens-pulse-3.inp - RUNTIME FAIL ( 2.41 sec) H2O-dens-pulse-4.inp - RUNTIME FAIL ( 2.17 sec) H2O-dens-pulse-5.inp - RUNTIME FAIL ( 2.12 sec) H2O-uks-dens-pulse-1.inp -17.16754063 OK ( 3.35 sec) H2O-uks-dens-pulse-2.inp -17.17094397 OK ( 3.28 sec) H2O-uks-dens-pulse-3.inp - RUNTIME FAIL ( 4.09 sec) H2O-uks-dens-pulse-4.inp - TIMED OUT ( 400.82 sec) H2O-uks-dens-pulse-5.inp - RUNTIME FAIL ( 2.38 sec) H2O-charged-dens-pulse-1.inp -16.80277137 OK ( 3.21 sec) H2O-charged-dens-pulse-2.inp -16.80344506 OK ( 3.05 sec) H2O-charged-dens-pulse-3.inp - RUNTIME FAIL ( 2.62 sec) H2O-charged-dens-pulse-4.inp - RUNTIME FAIL ( 2.90 sec) H2O-charged-dens-pulse-5.inp - RUNTIME FAIL ( 2.64 sec) H2O-wfn-mix-dens-pulse-1.inp -16.80397942 OK ( 11.20 sec) H2O-mom-dens-pulse-1.inp -16.77310344 OK ( 7.61 sec) H2O-periodic-dens-pulse-1.inp -17.17071489 OK ( 4.01 sec) H2O-periodic-dens-pulse-2.inp -17.16724674 OK ( 4.07 sec) si8-smearing-rtp-dens.inp -32.38438018 OK ( 13.82 sec) si8-smearing-rtp-dens-pulse-1.inp -30.86382482 OK ( 13.88 sec) H2O-dens-restart.inp -17.17842705 OK ( 0.58 sec) H2O-uks-dens-restart.inp -17.17842705 OK ( 1.00 sec) H2O-charged-dens-restart.inp -16.81087707 OK ( 1.03 sec) H2O-periodic-dens-restart.inp -17.17819966 OK ( 1.40 sec) si8-smearing-rtp-dens-restart.inp -32.37909123 OK ( 6.16 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rtp-5 (160 of 343) done in 503.37 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466878 OK ( 3.68 sec) Ar_mixed_periodic_cuboidal.inp -21.07467014 OK ( 4.04 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822 OK ( 4.41 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626 OK ( 0.85 sec) Ar_neumann.inp -21.07453252 OK ( 7.52 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-ps-implicit-1-2 (161 of 343) done in 20.51 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-hfx-ri-2 CH-hfx-ri-rho.inp - TIMED OUT ( 400.85 sec) CH-hfx-ri-mo.inp - TIMED OUT ( 400.78 sec) Ne-hfx-pbc-metric-rho.inp - RUNTIME FAIL ( 2.48 sec) Ne-hfx-pbc-metric-mo.inp - RUNTIME FAIL ( 2.86 sec) CH3-b3lyp-ADMM.inp -7.347189043 OK ( 3.26 sec) H2O-pbe0-stress-truncated.inp 1.105781487 OK ( 10.52 sec) H2O-hfx-stress-identity.inp - RUNTIME FAIL ( 4.38 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-hfx-ri-2 (162 of 343) done in 825.13 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-2023-06-23_21-17-30/QS/regtest-mp2-lr/H2O-mp2-direct-lr.inp.out ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 9 12. MP_Allreduce 132 12. MP_Alltoall 504 4249. MP_ISend 96 1556. MP_IRecv 96 984. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 1 collocate ortho CPU 1508 20.11% 1 integrate ortho CPU 1392 18.57% 0 collocate ortho CPU 1053 14.05% 0 integrate ortho CPU 972 12.97% 2 collocate ortho CPU 936 12.48% 2 integrate ortho CPU 864 11.52% 3 collocate ortho CPU 312 4.16% 3 integrate ortho CPU 288 3.84% 4 collocate ortho CPU 52 0.69% 4 integrate ortho CPU 48 0.64% 2 collocate general CPU 36 0.48% 2 integrate general CPU 36 0.48% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 567 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b9859ca13ff in ??? #1 0x2b9859cf0b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xe9effe in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a1938 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17da2d2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17da2d2 in __f77_interface_MOD_destroy_force_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:965 #8 0x8f7fff in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:436 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #0 0x2ac16fc863ff in ??? #1 0x2ac16fcd5b7c in ??? #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xe9effe in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a1938 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17da2d2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17da2d2 in __f77_interface_MOD_destroy_force_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:965 #8 0x8f7fff in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:436 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/xTB/regtest-debug/ch3br_atprop_nonbond.inp.out 5 OT DIIS 0.15E+00 0.0 0.00000816 -11.7807436368 -2.15E-08 6 OT DIIS 0.15E+00 0.0 0.00000460 -11.7807436423 -5.60E-09 7 OT DIIS 0.15E+00 0.0 0.00000167 -11.7807436446 -2.27E-09 8 OT DIIS 0.15E+00 0.0 0.00000073 -11.7807436449 -2.77E-10 9 OT DIIS 0.15E+00 0.0 0.00000048 -11.7807436449 -3.68E-11 10 OT DIIS 0.15E+00 0.0 0.00000013 -11.7807436450 -2.54E-11 11 OT DIIS 0.15E+00 0.0 0.00000003 -11.7807436450 -1.47E-12 12 OT DIIS 0.15E+00 0.0 0.00000002 -11.7807436450 -7.11E-14 13 OT DIIS 0.15E+00 0.0 8.6295E-09 -11.7807436450 -1.78E-14 *** SCF run converged in 13 steps *** Core Hamiltonian energy: -11.86239122773364 Repulsive potential energy: 0.08128989022266 Electronic energy: 0.00214994316301 DFTB3 3rd order energy: -0.00002361119813 Dispersion energy: -0.00176863941522 Correction for halogen bonding: 0.00000000000000 Correction for nonbonded interactions: 0.02325925196801 Total energy: -11.78074364496132 outer SCF iter = 1 RMS gradient = 0.86E-08 energy = -11.7807436450 outer SCF loop converged in 1 iterations or 13 steps Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Backtrace for this error: #0 0x2b51efc2a3ff in ??? #1 0x2b51efc79b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #0 0x2b0cc6f8f3ff in ??? #1 0x2b0cc6fdeb7c in ??? #3 0x1046749 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1046749 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #4 0xd7e4ca in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #5 0xf80bcc in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf80bcc in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #4 0xd7e4ca in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #5 0xf80bcc in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf80bcc in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #9 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #11 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #9 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #11 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/xTB/regtest-1/h2o_str.inp.out SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.25E+00 0.0 0.80553367 -5.1349342715 -5.13E+00 2 P_Mix/Diag. 0.25E+00 0.0 0.54432243 -5.3052866268 -1.70E-01 3 P_Mix/Diag. 0.25E+00 0.0 0.36750512 -5.4245310421 -1.19E-01 4 P_Mix/Diag. 0.25E+00 0.0 0.24997767 -5.5110891112 -8.66E-02 5 P_Mix/Diag. 0.25E+00 0.0 0.17210834 -5.5750690425 -6.40E-02 6 P_Mix/Diag. 0.25E+00 0.0 0.13162230 -5.6227531453 -4.77E-02 7 P_Mix/Diag. 0.25E+00 0.0 0.10051448 -5.6584207100 -3.57E-02 8 P_Mix/Diag. 0.25E+00 0.0 0.07637228 -5.6851411895 -2.67E-02 9 DIIS/Diag. 0.15E-02 0.0 0.05982615 -5.7051720118 -2.00E-02 10 DIIS/Diag. 0.40E-05 0.0 0.00001167 -5.7652467325 -6.01E-02 11 DIIS/Diag. 0.13E-04 0.0 0.00002929 -5.7652467324 5.70E-11 12 DIIS/Diag. 0.30E-04 0.0 0.00002078 -5.7652467322 2.72E-10 13 DIIS/Diag. 0.73E-06 0.0 0.00000049 -5.7652467325 -3.36E-10 14 DIIS/Diag. 0.25E-07 0.0 8.4369E-09 -5.7652467325 -3.26E-13 *** SCF run converged in 14 steps *** Core Hamiltonian energy: -5.84348051605222 Repulsive potential energy: 0.02759231739877 Electronic energy: 0.05092851474817 DFTB3 3rd order energy: 0.00004846857767 Dispersion energy: -0.00033551716349 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76524673249110 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Backtrace for this error: #0 0x2af3c79903ff in ??? #1 0x2af3c79dfb7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1046749 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #0 0x2add68f7b3ff in ??? #1 0x2add68fcab7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #4 0xd7e4ca in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #3 0x1046749 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #5 0xf80bcc in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf80bcc in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #4 0xd7e4ca in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #5 0xf80bcc in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf80bcc in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #9 0xe07425 in __cp2k_debug_MOD_cp2k_debug_energy_and_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/cp2k_debug.F:202 #10 0x8f9e33 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:401 #11 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #14 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #15 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #9 0xe07425 in __cp2k_debug_MOD_cp2k_debug_energy_and_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/cp2k_debug.F:202 #10 0x8f9e33 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:401 #11 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #14 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #15 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/xTB/regtest-1/h2o_strsym.inp.out SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.25E+00 0.0 0.80494811 -5.1354588039 -5.14E+00 2 P_Mix/Diag. 0.25E+00 0.0 0.54545738 -5.3059861335 -1.71E-01 3 P_Mix/Diag. 0.25E+00 0.0 0.36927665 -5.4255288831 -1.20E-01 4 P_Mix/Diag. 0.25E+00 0.0 0.25165731 -5.5123077294 -8.68E-02 5 P_Mix/Diag. 0.25E+00 0.0 0.17342150 -5.5764306189 -6.41E-02 6 P_Mix/Diag. 0.25E+00 0.0 0.13120678 -5.6242073652 -4.78E-02 7 P_Mix/Diag. 0.25E+00 0.0 0.10027926 -5.6599374038 -3.57E-02 8 P_Mix/Diag. 0.25E+00 0.0 0.07625323 -5.6867017675 -2.68E-02 9 DIIS/Diag. 0.16E-02 0.0 0.05967557 -5.7067643298 -2.01E-02 10 DIIS/Diag. 0.42E-05 0.0 0.00001199 -5.7669315100 -6.02E-02 11 DIIS/Diag. 0.14E-04 0.0 0.00002738 -5.7669315099 6.50E-11 12 DIIS/Diag. 0.27E-04 0.0 0.00001873 -5.7669315097 2.19E-10 13 DIIS/Diag. 0.82E-06 0.0 0.00000054 -5.7669315100 -2.92E-10 14 DIIS/Diag. 0.19E-07 0.0 6.2512E-09 -5.7669315100 -4.20E-13 *** SCF run converged in 14 steps *** Core Hamiltonian energy: -5.84483509297515 Repulsive potential energy: 0.02759231739877 Electronic energy: 0.05072604494368 DFTB3 3rd order energy: 0.00005057021041 Dispersion energy: -0.00046534955899 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76693150998129 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Backtrace for this error: #0 0x2b6a75c103ff in ??? #1 0x2b6a75c5fb7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1046749 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #0 0x2ac7fbaf13ff in ??? #1 0x2ac7fbb40b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #4 0xd7e4ca in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #3 0x1046749 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #5 0xf80bcc in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf80bcc in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #4 0xd7e4ca in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #5 0xf80bcc in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf80bcc in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #9 0xe07425 in __cp2k_debug_MOD_cp2k_debug_energy_and_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/cp2k_debug.F:202 #10 0x8f9e33 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:401 #11 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #14 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #15 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #9 0xe07425 in __cp2k_debug_MOD_cp2k_debug_energy_and_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/cp2k_debug.F:202 #10 0x8f9e33 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:401 #11 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #14 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #15 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/xTB/regtest-1/h2o-atprop.inp.out SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.75E+00 0.1 0.81376291 -164.4074907558 -1.64E+02 2 P_Mix/Diag. 0.75E+00 0.1 0.26636269 -179.7192502985 -1.53E+01 3 P_Mix/Diag. 0.75E+00 0.1 0.05833094 -183.7745620403 -4.06E+00 4 DIIS/Diag. 0.20E-01 0.1 0.01647824 -184.7974353568 -1.02E+00 5 DIIS/Diag. 0.31E-02 0.1 0.00213515 -185.1391640734 -3.42E-01 6 DIIS/Diag. 0.85E-03 0.1 0.00039460 -185.1391853017 -2.12E-05 7 DIIS/Diag. 0.15E-03 0.1 0.00007670 -185.1391865285 -1.23E-06 8 DIIS/Diag. 0.50E-05 0.1 0.00000300 -185.1391865796 -5.11E-08 *** SCF run converged in 8 steps *** Core Hamiltonian energy: -187.38930092474942 Repulsive potential energy: 0.84150670222296 Electronic energy: 1.48865767710442 DFTB3 3rd order energy: 0.00199554049328 Dispersion energy: -0.08204557464052 Correction for halogen bonding: 0.00000000000000 Total energy: -185.13918657956927 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b82927eb3ff in ??? #1 0x2b829283ab7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1046749 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #4 0xd7e4ca in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #0 0x2b210b7aa3ff in ??? #1 0x2b210b7f9b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #5 0xf80bcc in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf80bcc in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #3 0x1046749 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #4 0xd7e4ca in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #9 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #5 0xf80bcc in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf80bcc in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #11 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #9 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #11 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/xTB/regtest-5/ice.inp.out Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Precond_solver : DEFAULT stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.80E-01 0.1 0.00000005 -46.3070808112 -3.11E-12 *** SCF run converged in 1 steps *** Core Hamiltonian energy: -46.87725353334108 Repulsive potential energy: 0.22003883557866 Electronic energy: 0.36815906143321 DFTB3 3rd order energy: 0.00052093233498 Dispersion energy: -0.01854610724188 Correction for halogen bonding: 0.00000000000000 Total energy: -46.30708081123610 outer SCF iter = 3 RMS gradient = 0.49E-07 energy = -46.3070808112 outer SCF loop converged in 3 iterations or 21 steps Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b277176c3ff in ??? #1 0x2b27717bbb7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1046749 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #4 0xd7e4ca in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #5 0xf80bcc in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf80bcc in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #0 0x2aaab51673ff in ??? #1 0x2aaab51b6b7c in ??? #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #3 0x1046749 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #9 0xe07425 in __cp2k_debug_MOD_cp2k_debug_energy_and_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/cp2k_debug.F:202 #10 0x8f9e33 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:401 #11 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #4 0xd7e4ca in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #12 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #14 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #15 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #5 0xf80bcc in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf80bcc in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #9 0xe07425 in __cp2k_debug_MOD_cp2k_debug_energy_and_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/cp2k_debug.F:202 #10 0x8f9e33 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:401 #11 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #14 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #15 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/xTB/regtest-5/ef_stress2.inp.out Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.15E+00 0.0 1.53508024 -7.6554640533 -7.66E+00 2 P_Mix/Diag. 0.15E+00 0.0 0.78458401 -7.7187581984 -6.33E-02 3 P_Mix/Diag. 0.15E+00 0.0 0.32521105 -7.7428894281 -2.41E-02 4 P_Mix/Diag. 0.15E+00 0.0 0.22115504 -7.7594209107 -1.65E-02 5 P_Mix/Diag. 0.15E+00 0.0 0.17200117 -7.7727716274 -1.34E-02 6 P_Mix/Diag. 0.15E+00 0.0 0.13788123 -7.7839618187 -1.12E-02 7 P_Mix/Diag. 0.15E+00 0.0 0.11288074 -7.7934320348 -9.47E-03 8 P_Mix/Diag. 0.15E+00 0.0 0.09368218 -7.8014692200 -8.04E-03 9 DIIS/Diag. 0.17E-02 0.0 0.07682826 -7.8082964510 -6.83E-03 10 DIIS/Diag. 0.13E-03 0.0 0.00024895 -7.8469615324 -3.87E-02 11 DIIS/Diag. 0.30E-03 0.0 0.00237309 -7.8469615098 2.26E-08 12 DIIS/Diag. 0.44E-02 0.0 0.00253521 -7.8469568938 4.62E-06 13 DIIS/Diag. 0.39E-04 0.0 0.00002669 -7.8469615409 -4.65E-06 14 DIIS/Diag. 0.10E-05 0.0 0.00000056 -7.8469615414 -5.10E-10 15 DIIS/Diag. 0.93E-09 0.0 9.2331E-09 -7.8469615414 -3.27E-13 *** SCF run converged in 15 steps *** Core Hamiltonian energy: -7.95158456699767 Repulsive potential energy: 0.06261299307816 Electronic energy: 0.04007570133088 DFTB3 3rd order energy: 0.00218873178257 Dispersion energy: -0.00348014424814 Correction for halogen bonding: 0.00000000000000 Electric field interaction energy: 0.00322574360616 Total energy: -7.84696154144803 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Backtrace for this error: #0 0x2ae56ac843ff in ??? #1 0x2ae56acd3b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1046749 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #4 0xd7e4ca in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #5 0xf80bcc in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf80bcc in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #9 0xe07425 in __cp2k_debug_MOD_cp2k_debug_energy_and_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/cp2k_debug.F:202 #0 0x2b4b03b283ff in ??? #1 0x2b4b03b77b7c in ??? #10 0x8f9e33 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:401 #11 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #12 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #14 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #15 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #3 0x1046749 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #4 0xd7e4ca in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #5 0xf80bcc in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf80bcc in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #9 0xe07425 in __cp2k_debug_MOD_cp2k_debug_energy_and_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/cp2k_debug.F:202 #10 0x8f9e33 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:401 #11 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #14 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #15 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/xTB/regtest-5/ef_stress4.inp.out SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.15E+00 0.0 0.76754012 -7.6554640533 -7.66E+00 2 P_Mix/Diag. 0.15E+00 0.0 0.39229200 -7.7187581984 -6.33E-02 3 P_Mix/Diag. 0.15E+00 0.0 0.16260553 -7.7428894281 -2.41E-02 4 P_Mix/Diag. 0.15E+00 0.0 0.11057752 -7.7594209107 -1.65E-02 5 P_Mix/Diag. 0.15E+00 0.0 0.08600059 -7.7727716274 -1.34E-02 6 DIIS/Diag. 0.62E-02 0.0 0.06259996 -7.7839618187 -1.12E-02 7 DIIS/Diag. 0.77E-02 0.0 0.00790470 -7.8468957598 -6.29E-02 8 DIIS/Diag. 0.22E-01 0.0 0.01125724 -7.8463989982 4.97E-04 9 DIIS/Diag. 0.19E-02 0.0 0.00794287 -7.8469521732 -5.53E-04 10 DIIS/Diag. 0.15E-01 0.0 0.00877432 -7.8467601594 1.92E-04 11 DIIS/Diag. 0.81E-04 0.0 0.00004335 -7.8469615320 -2.01E-04 12 DIIS/Diag. 0.16E-05 0.0 0.00000085 -7.8469615414 -9.40E-09 13 DIIS/Diag. 0.11E-08 0.0 4.0097E-10 -7.8469615414 -3.77E-12 *** SCF run converged in 13 steps *** Core Hamiltonian energy: -7.95158456663263 Repulsive potential energy: 0.06261299307816 Electronic energy: 0.04007570098261 DFTB3 3rd order energy: 0.00218873175467 Dispersion energy: -0.00348014424814 Correction for halogen bonding: 0.00000000000000 Electric field interaction energy: 0.00322574361730 Total energy: -7.84696154144803 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b33885993ff in ??? #1 0x2b33885e8b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #0 0x2ad12eb7b3ff in ??? #1 0x2ad12ebcab7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1046749 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #3 0x1046749 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #4 0xd7e4ca in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #4 0xd7e4ca in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #5 0xf80bcc in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf80bcc in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #5 0xf80bcc in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf80bcc in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #9 0xe07425 in __cp2k_debug_MOD_cp2k_debug_energy_and_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/cp2k_debug.F:202 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #10 0x8f9e33 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:401 #11 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #9 0xe07425 in __cp2k_debug_MOD_cp2k_debug_energy_and_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/cp2k_debug.F:202 #12 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #14 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #15 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #10 0x8f9e33 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:401 #11 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #14 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #15 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/DFTB/regtest-scc-2/base1.inp.out Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.0 0.63226883 -3.5253777500 -3.53E+00 2 P_Mix/Diag. 0.40E+00 0.0 0.35818747 -3.7516573407 -2.26E-01 3 P_Mix/Diag. 0.40E+00 0.0 0.20925115 -3.8857416554 -1.34E-01 4 P_Mix/Diag. 0.40E+00 0.0 0.12411730 -3.9659365635 -8.02E-02 5 P_Mix/Diag. 0.40E+00 0.0 0.07422317 -4.0140163055 -4.81E-02 6 DIIS/Diag. 0.60E-04 0.0 0.04493107 -4.0428608401 -2.88E-02 7 DIIS/Diag. 0.38E-04 0.0 0.00007983 -4.0861332841 -4.33E-02 8 DIIS/Diag. 0.34E-04 0.0 0.00004126 -4.0861332843 -2.63E-10 9 DIIS/Diag. 0.37E-05 0.0 0.00000346 -4.0861332854 -1.04E-09 10 DIIS/Diag. 0.32E-06 0.0 0.00000032 -4.0861332854 -1.04E-11 11 DIIS/Diag. 0.27E-09 0.0 0.00000002 -4.0861332854 -6.39E-14 *** SCF run converged in 11 steps *** Core Hamiltonian energy: -4.15770536666758 Repulsive potential energy: 0.05781833233950 Electronic energy: 0.01830420142132 Dispersion energy: 0.00220061347773 DFTB3 3rd order energy: -0.00675106594664 Total energy: -4.08613328537566 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Backtrace for this error: #0 0x2b1ce33763ff in ??? #1 0x2b1ce33c5b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d2c1a8 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x108d498 in __qs_dftb_matrices_MOD_build_dftb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_matrices.F:585 #5 0xf80d47 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf80d47 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #0 0x2b132d8cf3ff in ??? #1 0x2b132d91eb7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #9 0xe03e96 in __cp2k_debug_MOD_cp2k_debug_energy_and_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/cp2k_debug.F:290 #3 0x1d2c1a8 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #10 0x8f9e33 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:401 #11 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #14 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #15 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #4 0x108d498 in __qs_dftb_matrices_MOD_build_dftb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_matrices.F:585 #5 0xf80d47 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf80d47 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #9 0xe03e96 in __cp2k_debug_MOD_cp2k_debug_energy_and_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/cp2k_debug.F:290 #10 0x8f9e33 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:401 #11 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #14 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #15 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/DFTB/regtest-scc-2/str1.inp.out Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.1 0.63226883 -3.5253777500 -3.53E+00 2 P_Mix/Diag. 0.40E+00 0.0 0.35818000 -3.7516565102 -2.26E-01 3 P_Mix/Diag. 0.40E+00 0.0 0.20924274 -3.8857397388 -1.34E-01 4 P_Mix/Diag. 0.40E+00 0.0 0.12410992 -3.9659338137 -8.02E-02 5 P_Mix/Diag. 0.40E+00 0.0 0.07421730 -4.0140129883 -4.81E-02 6 DIIS/Diag. 0.59E-04 0.0 0.04492515 -4.0428571562 -2.88E-02 7 DIIS/Diag. 0.38E-04 0.0 0.00007971 -4.0861290072 -4.33E-02 8 DIIS/Diag. 0.34E-04 0.0 0.00004118 -4.0861290075 -2.64E-10 9 DIIS/Diag. 0.37E-05 0.0 0.00000344 -4.0861290085 -1.03E-09 10 DIIS/Diag. 0.32E-06 0.0 0.00000032 -4.0861290085 -1.03E-11 11 DIIS/Diag. 0.27E-09 0.0 0.00000002 -4.0861290085 -6.57E-14 *** SCF run converged in 11 steps *** Core Hamiltonian energy: -4.15770446204167 Repulsive potential energy: 0.05781833233950 Electronic energy: 0.01830645180781 Dispersion energy: 0.00220061347773 DFTB3 3rd order energy: -0.00674994408435 Total energy: -4.08612900850098 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Backtrace for this error: #0 0x2ba5eab303ff in ??? #1 0x2ba5eab7fb7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d2c1a8 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x108d498 in __qs_dftb_matrices_MOD_build_dftb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_matrices.F:585 #0 0x2b06cb3f53ff in ??? #1 0x2b06cb444b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #5 0xf80d47 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf80d47 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #3 0x1d2c1a8 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #4 0x108d498 in __qs_dftb_matrices_MOD_build_dftb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_matrices.F:585 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #5 0xf80d47 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf80d47 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #9 0xe07425 in __cp2k_debug_MOD_cp2k_debug_energy_and_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/cp2k_debug.F:202 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #10 0x8f9e33 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:401 #11 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #14 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #15 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #9 0xe07425 in __cp2k_debug_MOD_cp2k_debug_energy_and_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/cp2k_debug.F:202 #10 0x8f9e33 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:401 #11 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #14 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #15 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/DFTB/regtest-scc/h2o-1.inp.out Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.20E+00 0.1 0.16703399 -130.3295639238 -1.30E+02 2 P_Mix/Diag. 0.20E+00 0.1 0.12036409 -130.3828562232 -5.33E-02 3 P_Mix/Diag. 0.20E+00 0.1 0.08690916 -130.4210678068 -3.82E-02 4 DIIS/Diag. 0.74E-02 0.1 0.04601809 -130.4492441532 -2.82E-02 5 DIIS/Diag. 0.64E-03 0.1 0.00040502 -130.5477061446 -9.85E-02 6 DIIS/Diag. 0.13E-02 0.1 0.00101111 -130.5477047299 1.41E-06 7 DIIS/Diag. 0.23E-02 0.1 0.00136970 -130.5476974008 7.33E-06 8 DIIS/Diag. 0.42E-04 0.1 0.00002339 -130.5477065328 -9.13E-06 9 DIIS/Diag. 0.47E-05 0.1 0.00000402 -130.5477065389 -6.15E-09 *** SCF run converged in 9 steps *** Core Hamiltonian energy: -132.90885174229280 Repulsive potential energy: 1.76773125603692 Electronic energy: 0.59341394730778 Dispersion energy: 0.00000000000000 Total energy: -130.54770653894812 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b5db86063ff in ??? #1 0x2b5db8655b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d2c1a8 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x108d498 in __qs_dftb_matrices_MOD_build_dftb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_matrices.F:585 #5 0xf80d47 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf80d47 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #0 0x2b4c34ece3ff in ??? #1 0x2b4c34f1db7c in ??? #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #9 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #3 0x1d2c1a8 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #11 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #4 0x108d498 in __qs_dftb_matrices_MOD_build_dftb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_matrices.F:585 #5 0xf80d47 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf80d47 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #9 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #11 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/DFTB/regtest-scc/h2o-4.inp.out Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.20E+00 0.1 0.16703407 -130.3295646698 -1.30E+02 2 P_Mix/Diag. 0.20E+00 0.1 0.12036415 -130.3828568784 -5.33E-02 3 P_Mix/Diag. 0.20E+00 0.1 0.08690920 -130.4210684026 -3.82E-02 4 DIIS/Diag. 0.74E-02 0.1 0.04601810 -130.4492447079 -2.82E-02 5 DIIS/Diag. 0.64E-03 0.1 0.00040501 -130.5477065642 -9.85E-02 6 DIIS/Diag. 0.13E-02 0.1 0.00101110 -130.5477051495 1.41E-06 7 DIIS/Diag. 0.23E-02 0.1 0.00136970 -130.5476978205 7.33E-06 8 DIIS/Diag. 0.42E-04 0.1 0.00002339 -130.5477069523 -9.13E-06 9 DIIS/Diag. 0.47E-05 0.1 0.00000402 -130.5477069585 -6.15E-09 *** SCF run converged in 9 steps *** Core Hamiltonian energy: -132.90885195775496 Repulsive potential energy: 1.76773125603692 Electronic energy: 0.59341374322167 Dispersion energy: 0.00000000000000 Total energy: -130.54770695849638 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b3f0bee53ff in ??? #1 0x2b3f0bf34b7c in ??? #0 0x2ab3a5e363ff in ??? #1 0x2ab3a5e85b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d2c1a8 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #3 0x1d2c1a8 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x108d498 in __qs_dftb_matrices_MOD_build_dftb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_matrices.F:585 #4 0x108d498 in __qs_dftb_matrices_MOD_build_dftb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_matrices.F:585 #5 0xf80d47 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf80d47 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #5 0xf80d47 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf80d47 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #9 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #9 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #11 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #11 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/DFTB/regtest-scc/h2o-5.inp.out Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.20E+00 0.1 0.16703399 -130.3295639238 -1.30E+02 2 P_Mix/Diag. 0.20E+00 0.1 0.12036409 -130.3828562232 -5.33E-02 3 P_Mix/Diag. 0.20E+00 0.1 0.08690916 -130.4210678068 -3.82E-02 4 DIIS/Diag. 0.74E-02 0.1 0.04601809 -130.4492441532 -2.82E-02 5 DIIS/Diag. 0.64E-03 0.1 0.00040502 -130.5477061446 -9.85E-02 6 DIIS/Diag. 0.13E-02 0.1 0.00101111 -130.5477047299 1.41E-06 7 DIIS/Diag. 0.23E-02 0.1 0.00136970 -130.5476974008 7.33E-06 8 DIIS/Diag. 0.42E-04 0.1 0.00002339 -130.5477065328 -9.13E-06 9 DIIS/Diag. 0.47E-05 0.1 0.00000402 -130.5477065389 -6.15E-09 *** SCF run converged in 9 steps *** Core Hamiltonian energy: -132.90885174229280 Repulsive potential energy: 1.76773125603692 Electronic energy: 0.59341394730778 Dispersion energy: 0.00000000000000 Total energy: -130.54770653894812 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2ba17996e3ff in ??? #1 0x2ba1799bdb7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d2c1a8 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x108d498 in __qs_dftb_matrices_MOD_build_dftb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_matrices.F:585 #0 0x2b65490043ff in ??? #1 0x2b6549053b7c in ??? #5 0xf80d47 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf80d47 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #3 0x1d2c1a8 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #4 0x108d498 in __qs_dftb_matrices_MOD_build_dftb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_matrices.F:585 #9 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #5 0xf80d47 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf80d47 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #11 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #9 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #11 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/DFTB/regtest-scc/h2o_atprop.inp.out Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.20E+00 0.1 0.16703399 -130.3295639238 -1.30E+02 2 P_Mix/Diag. 0.20E+00 0.1 0.12036409 -130.3828562232 -5.33E-02 3 P_Mix/Diag. 0.20E+00 0.1 0.08690916 -130.4210678068 -3.82E-02 4 DIIS/Diag. 0.74E-02 0.1 0.04601809 -130.4492441532 -2.82E-02 5 DIIS/Diag. 0.64E-03 0.1 0.00040502 -130.5477061446 -9.85E-02 6 DIIS/Diag. 0.13E-02 0.1 0.00101111 -130.5477047299 1.41E-06 7 DIIS/Diag. 0.23E-02 0.1 0.00136970 -130.5476974008 7.33E-06 8 DIIS/Diag. 0.42E-04 0.1 0.00002339 -130.5477065328 -9.13E-06 9 DIIS/Diag. 0.47E-05 0.1 0.00000402 -130.5477065389 -6.15E-09 *** SCF run converged in 9 steps *** Core Hamiltonian energy: -132.90885174229280 Repulsive potential energy: 1.76773125603692 Electronic energy: 0.59341394730778 Dispersion energy: 0.00000000000000 Total energy: -130.54770653894812 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b8706ff53ff in ??? #1 0x2b8707044b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d2c1a8 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x108d498 in __qs_dftb_matrices_MOD_build_dftb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_matrices.F:585 #5 0xf80d47 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf80d47 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #9 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #0 0x2ba9aba063ff in ??? #1 0x2ba9aba55b7c in ??? #11 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #3 0x1d2c1a8 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x108d498 in __qs_dftb_matrices_MOD_build_dftb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_matrices.F:585 #5 0xf80d47 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf80d47 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #9 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #11 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/DFTB/regtest-scc/h2o-6.inp.out H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Precond_solver : DEFAULT Line search : 3PNT : 3 energies stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.64E-01 0.2 0.00000005 -131.2533725260 -1.70E-10 2 OT LS 0.90E-01 0.0 -131.2533725260 3 OT LS 0.17E+00 0.0 -131.2533725260 4 OT CG 0.13E+00 0.1 0.00000002 -131.2533725260 -6.37E-12 5 OT LS 0.19E+00 0.0 -131.2533725260 6 OT LS 0.74E+00 0.0 -131.2533725260 7 OT CG 0.59E+00 0.1 0.00000002 -131.2533725260 4.55E-13 8 OT LS 0.29E+00 0.0 -131.2533725260 9 OT LS 0.28E+00 0.0 -131.2533725260 10 OT CG 0.23E+00 0.1 6.9897E-09 -131.2533725260 -1.76E-12 *** SCF run converged in 10 steps *** Core Hamiltonian energy: -133.07706689500688 Repulsive potential energy: 1.76773125603692 Electronic energy: 0.49409439620243 Dispersion energy: -0.12628722526068 DFTB3 3rd order energy: -0.31184405792981 Total energy: -131.25337252595804 outer SCF iter = 3 RMS gradient = 0.70E-08 energy = -131.2533725260 outer SCF loop converged in 3 iterations or 50 steps Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Backtrace for this error: #0 0x2ac9a12803ff in ??? #1 0x2ac9a12cfb7c in ??? #0 0x2ad9168a53ff in ??? #1 0x2ad9168f4b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d2c1a8 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #3 0x1d2c1a8 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x108d498 in __qs_dftb_matrices_MOD_build_dftb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_matrices.F:585 #4 0x108d498 in __qs_dftb_matrices_MOD_build_dftb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_matrices.F:585 #5 0xf80d47 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf80d47 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #5 0xf80d47 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf80d47 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #9 0x8f94a0 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:357 #10 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #9 0x8f94a0 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:357 #10 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #11 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #12 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #11 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #12 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #13 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #14 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #14 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/DFTB/regtest-scc/h2o-7.inp.out eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.80E-01 0.3 0.00045784 -131.2526064738 -1.29E-04 2 OT DIIS 0.80E-01 0.1 0.00033263 -131.2529619081 -3.55E-04 3 OT DIIS 0.80E-01 0.1 0.00004999 -131.2533648765 -4.03E-04 4 OT DIIS 0.80E-01 0.1 0.00001001 -131.2533721521 -7.28E-06 5 OT DIIS 0.80E-01 0.1 0.00000151 -131.2533725185 -3.66E-07 6 OT DIIS 0.80E-01 0.1 0.00000072 -131.2533725242 -5.71E-09 *** SCF run converged in 6 steps *** Core Hamiltonian energy: -133.07706673199721 Repulsive potential energy: 1.76773125603692 Electronic energy: 0.49409410514115 Dispersion energy: -0.12628722526068 DFTB3 3rd order energy: -0.31184392808539 Total energy: -131.25337252416520 outer SCF iter = 2 RMS gradient = 0.72E-06 energy = -131.2533725242 outer SCF loop converged in 2 iterations or 26 steps Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b82e5e463ff in ??? #1 0x2b82e5e95b7c in ??? #0 0x2af45ea0a3ff in ??? #1 0x2af45ea59b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d2c1a8 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #3 0x1d2c1a8 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x108d498 in __qs_dftb_matrices_MOD_build_dftb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_matrices.F:585 #4 0x108d498 in __qs_dftb_matrices_MOD_build_dftb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_matrices.F:585 #5 0xf80d47 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf80d47 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #5 0xf80d47 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf80d47 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #9 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #9 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #11 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #11 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/DFTB/regtest-scc/h2o-atprop1.inp.out Number of independent orbital functions: 192 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.75E+00 0.1 0.16703399 -130.5402135075 -1.31E+02 2 P_Mix/Diag. 0.75E+00 0.1 0.01197056 -130.7042814104 -1.64E-01 3 DIIS/Diag. 0.49E-02 0.1 0.00248807 -130.7448159530 -4.05E-02 4 DIIS/Diag. 0.16E-02 0.1 0.00137057 -130.7583526760 -1.35E-02 5 DIIS/Diag. 0.52E-03 0.1 0.00033914 -130.7583557923 -3.12E-06 6 DIIS/Diag. 0.31E-04 0.1 0.00001839 -130.7583561234 -3.31E-07 7 DIIS/Diag. 0.14E-05 0.1 0.00000098 -130.7583561248 -1.43E-09 *** SCF run converged in 7 steps *** Core Hamiltonian energy: -132.90885309631784 Repulsive potential energy: 1.76773125603692 Electronic energy: 0.59341530420090 Dispersion energy: -0.21064958870038 Total energy: -130.75835612478042 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b9f961dc3ff in ??? #1 0x2b9f9622bb7c in ??? #0 0x2ad3eb14c3ff in ??? #1 0x2ad3eb19bb7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d2c1a8 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #3 0x1d2c1a8 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x108d498 in __qs_dftb_matrices_MOD_build_dftb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_matrices.F:585 #4 0x108d498 in __qs_dftb_matrices_MOD_build_dftb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_matrices.F:585 #5 0xf80d47 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf80d47 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #5 0xf80d47 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf80d47 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #9 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #9 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #11 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #11 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/DFTB/regtest-scc/h2o-atprop2.inp.out Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.75E+00 0.1 0.04755735 -131.6185704464 -1.32E+02 2 P_Mix/Diag. 0.75E+00 0.1 0.01820595 -131.6391816082 -2.06E-02 3 DIIS/Diag. 0.31E-02 0.1 0.00906923 -131.6458719182 -6.69E-03 4 DIIS/Diag. 0.50E-03 0.1 0.00084365 -131.6485557839 -2.68E-03 5 DIIS/Diag. 0.17E-03 0.1 0.00024429 -131.6485584013 -2.62E-06 6 DIIS/Diag. 0.16E-04 0.1 0.00001871 -131.6485588526 -4.51E-07 7 DIIS/Diag. 0.18E-05 0.1 0.00000198 -131.6485588558 -3.14E-09 *** SCF run converged in 7 steps *** Core Hamiltonian energy: -133.04393101099015 Repulsive potential energy: 1.76773125603692 Electronic energy: 0.25542988058108 Dispersion energy: -0.21064958870038 DFTB3 3rd order energy: -0.41713939270920 Total energy: -131.64855885578174 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2aaf3dfe23ff in ??? #1 0x2aaf3e031b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #0 0x2b8c581113ff in ??? #1 0x2b8c58160b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d2c1a8 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #3 0x1d2c1a8 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x108d498 in __qs_dftb_matrices_MOD_build_dftb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_matrices.F:585 #5 0xf80d47 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf80d47 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #4 0x108d498 in __qs_dftb_matrices_MOD_build_dftb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_matrices.F:585 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #5 0xf80d47 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf80d47 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #9 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #11 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #9 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #11 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/DFTB/regtest-scc/h2o-atprop3.inp.out Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.75E+00 0.1 0.04755735 -131.2739956294 -1.31E+02 2 P_Mix/Diag. 0.75E+00 0.1 0.01820595 -131.2946067913 -2.06E-02 3 DIIS/Diag. 0.31E-02 0.1 0.00906923 -131.3012971012 -6.69E-03 4 DIIS/Diag. 0.50E-03 0.1 0.00084365 -131.3039809669 -2.68E-03 5 DIIS/Diag. 0.17E-03 0.1 0.00024429 -131.3039835843 -2.62E-06 6 DIIS/Diag. 0.16E-04 0.1 0.00001871 -131.3039840357 -4.51E-07 7 DIIS/Diag. 0.18E-05 0.1 0.00000198 -131.3039840388 -3.14E-09 *** SCF run converged in 7 steps *** Core Hamiltonian energy: -133.04393101099015 Repulsive potential energy: 1.76773125603692 Electronic energy: 0.25542988058108 Dispersion energy: 0.13392522828235 DFTB3 3rd order energy: -0.41713939270920 Total energy: -131.30398403879900 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2abbf63393ff in ??? #1 0x2abbf6388b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d2c1a8 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #0 0x2aab2bce03ff in ??? #1 0x2aab2bd2fb7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #4 0x108d498 in __qs_dftb_matrices_MOD_build_dftb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_matrices.F:585 #3 0x1d2c1a8 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #5 0xf80d47 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf80d47 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #4 0x108d498 in __qs_dftb_matrices_MOD_build_dftb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_matrices.F:585 #5 0xf80d47 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf80d47 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #7 0x19fb090 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #9 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #11 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #8 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #9 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #11 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rel/h2o-1.inp.out ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 17 12. MP_Allreduce 1170 9. MP_Alltoall 935 326. MP_ISend 1358 179. MP_IRecv 1452 149. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 1 collocate ortho CPU 2600 19.72% 1 integrate ortho CPU 2340 17.75% 2 collocate ortho CPU 1930 14.64% 2 integrate ortho CPU 1737 13.18% 0 collocate ortho CPU 1500 11.38% 0 integrate ortho CPU 1350 10.24% 3 collocate ortho CPU 720 5.46% 3 integrate ortho CPU 648 4.92% 4 collocate ortho CPU 160 1.21% 4 integrate ortho CPU 144 1.09% 2 collocate general CPU 27 0.20% 2 integrate general CPU 27 0.20% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 394 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b68a00463ff in ??? #1 0x2b68a0095b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xe9effe in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a1938 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17da2d2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17da2d2 in __f77_interface_MOD_destroy_force_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:965 #8 0x8f7fff in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:436 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #0 0x2b45d879b3ff in ??? #1 0x2b45d87eab7c in ??? #2 0xdb1406 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xe9effe in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a1938 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17da2d2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17da2d2 in __f77_interface_MOD_destroy_force_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:965 #8 0x8f7fff in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:436 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rel/h2o-2.inp.out ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 17 12. MP_Allreduce 1170 9. MP_Alltoall 935 326. MP_ISend 1358 179. MP_IRecv 1452 149. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 1 collocate ortho CPU 2600 19.72% 1 integrate ortho CPU 2340 17.75% 2 collocate ortho CPU 1930 14.64% 2 integrate ortho CPU 1737 13.18% 0 collocate ortho CPU 1500 11.38% 0 integrate ortho CPU 1350 10.24% 3 collocate ortho CPU 720 5.46% 3 integrate ortho CPU 648 4.92% 4 collocate ortho CPU 160 1.21% 4 integrate ortho CPU 144 1.09% 2 collocate general CPU 27 0.20% 2 integrate general CPU 27 0.20% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 392 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2adeece873ff in ??? #1 0x2adeeced6b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xe9effe in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a1938 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17da2d2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17da2d2 in __f77_interface_MOD_destroy_force_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:965 #8 0x8f7fff in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:436 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #0 0x2abab26ab3ff in ??? #1 0x2abab26fab7c in ??? #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #2 0xdb1406 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xe9effe in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a1938 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17da2d2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17da2d2 in __f77_interface_MOD_destroy_force_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:965 #8 0x8f7fff in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:436 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rel/h2o-3.inp.out 1 OT DIIS 0.15E+00 0.2 0.26648801 -74.8370165155 -7.48E+01 2 OT DIIS 0.15E+00 0.3 0.14295292 -75.7063118945 -8.69E-01 3 OT DIIS 0.15E+00 0.4 0.06494418 -75.8621097343 -1.56E-01 4 OT DIIS 0.15E+00 0.3 0.01470361 -75.8965398501 -3.44E-02 5 OT DIIS 0.15E+00 0.3 0.00484483 -75.9004025657 -3.86E-03 6 OT DIIS 0.15E+00 0.3 0.00148811 -75.9006316470 -2.29E-04 7 OT DIIS 0.15E+00 0.3 0.00037411 -75.9006645834 -3.29E-05 8 OT DIIS 0.15E+00 0.3 0.00018951 -75.9006667389 -2.16E-06 9 OT DIIS 0.15E+00 0.3 0.00003631 -75.9006671361 -3.97E-07 *** SCF run converged in 9 steps *** Electronic density on regular grids: -7.5640996579 2.4359003421 Core density on regular grids: 10.0000000000 -0.0000000000 Hard and soft densities (Lebedev): -49.5333898238 -47.0974773693 Total Rho_soft + Rho1_hard - Rho1_soft -10.0000121125 Total charge density (r-space): -0.0000121125 Total Rho_soft + Rho0_soft (g-space): -0.0000120926 Overlap energy of the core charge distribution: 0.00000081958977 Self energy of the core charge distribution: -75.73106814560732 Core Hamiltonian energy: -5.21379491830414 Hartree energy: 19.92365972308270 Exchange-correlation energy: -3.77107536498739 GAPW| Exc from hard and soft atomic rho1: -5.03134382047390 GAPW| local Eh = 1 center integrals: -6.07704542940353 Total energy: -75.90066713610381 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b54c94a23ff in ??? #1 0x2b54c94f1b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #0 0x2b26cb83e3ff in ??? #1 0x2b26cb88db7c in ??? #5 0xce5723 in __qs_core_hamiltonian_MOD_build_core_hamiltonian_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_core_hamiltonian.F:364 #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #6 0x19faffe in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #5 0xce5723 in __qs_core_hamiltonian_MOD_build_core_hamiltonian_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_core_hamiltonian.F:364 #6 0x19faffe in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #7 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #8 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #9 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #7 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #10 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #11 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #8 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #9 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #12 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #14 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #15 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #10 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #11 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #14 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #15 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rel/h2o-4.inp.out 6 OT DIIS 0.15E+00 0.3 0.00257737 -75.9584271173 -5.67E-04 7 OT DIIS 0.15E+00 0.3 0.00109386 -75.9585509743 -1.24E-04 8 OT DIIS 0.15E+00 0.3 0.00059242 -75.9585741648 -2.32E-05 9 OT DIIS 0.15E+00 0.3 0.00012524 -75.9585800578 -5.89E-06 10 OT DIIS 0.15E+00 0.3 0.00005037 -75.9585806233 -5.65E-07 *** SCF run converged in 10 steps *** Electronic density on regular grids: -7.5708389123 2.4291610877 Core density on regular grids: 10.0000000000 -0.0000000000 Hard and soft densities (Lebedev): -43.2045123324 -40.7753478559 Total Rho_soft + Rho1_hard - Rho1_soft -10.0000033888 Total charge density (r-space): -0.0000033888 Total Rho_soft + Rho0_soft (g-space): -0.0000033635 Overlap energy of the core charge distribution: 0.00000011979478 Self energy of the core charge distribution: -75.73106814560732 Core Hamiltonian energy: -5.42412301415896 Hartree energy: 20.02224802772735 Exchange-correlation energy: -3.72179301062885 GAPW| Exc from hard and soft atomic rho1: -5.02152655477346 GAPW| local Eh = 1 center integrals: -6.08231804565849 Total energy: -75.95858062330494 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b8010cde3ff in ??? #1 0x2b8010d2db7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #0 0x2b1ec42a03ff in ??? #1 0x2b1ec42efb7c in ??? #5 0xce5723 in __qs_core_hamiltonian_MOD_build_core_hamiltonian_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_core_hamiltonian.F:364 #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #6 0x19faffe in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #5 0xce5723 in __qs_core_hamiltonian_MOD_build_core_hamiltonian_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_core_hamiltonian.F:364 #6 0x19faffe in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #7 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #8 0xa9411d in cp_eval_at_ at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/gopt_f77_methods.F:144 #7 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #8 0xa9411d in cp_eval_at_ at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/gopt_f77_methods.F:144 #9 0x9e201a in __bfgs_optimizer_MOD_geoopt_bfgs at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/bfgs_optimizer.F:287 #10 0x9a1ef3 in __geo_opt_MOD_cp_geo_opt at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/geo_opt.F:91 #9 0x9e201a in __bfgs_optimizer_MOD_geoopt_bfgs at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/bfgs_optimizer.F:287 #10 0x9a1ef3 in __geo_opt_MOD_cp_geo_opt at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/geo_opt.F:91 #11 0x8f951e in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:365 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #11 0x8f951e in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:365 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rel/h2o-5.inp.out ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 33 12. MP_Allreduce 4194 8. MP_Alltoall 3622 396. MP_ISend 5080 177. MP_IRecv 5436 151. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 1 collocate ortho CPU 9360 19.31% 1 integrate ortho CPU 8840 18.24% 2 collocate ortho CPU 6948 14.33% 2 integrate ortho CPU 6562 13.54% 0 collocate ortho CPU 5400 11.14% 0 integrate ortho CPU 5100 10.52% 3 collocate ortho CPU 2592 5.35% 3 integrate ortho CPU 2448 5.05% 4 collocate ortho CPU 576 1.19% 4 integrate ortho CPU 544 1.12% 2 collocate general CPU 51 0.11% 2 integrate general CPU 51 0.11% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 405 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b6b634f63ff in ??? #1 0x2b6b63545b7c in ??? #0 0x2ba545b7a3ff in ??? #1 0x2ba545bc9b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xe9effe in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #4 0xe9effe in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a1938 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #5 0x16a1938 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17da2d2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17da2d2 in __f77_interface_MOD_destroy_force_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:965 #6 0x17da2d2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17da2d2 in __f77_interface_MOD_destroy_force_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:965 #8 0x8f7fff in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:436 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #8 0x8f7fff in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:436 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-tddfpt-4/test23.inp.out 2b373953c000-2b373953d000 rw-p 00000000 00:00 0 2b373963e000-2b373963f000 rw-p 00000000 00:00 0 2b373966e000-2b373966f000 rw-p 00000000 00:00 0 2b3739770000-2b3739771000 rw-p 00000000 00:00 0 2b37397a0000-2b37397a1000 rw-p 00000000 00:00 0 2b37397c1000-2b37397c2000 rw-p 00000000 00:00 0 2b3739805000-2b3739806000 rw-p 00000000 00:00 0 2b3739806000-2b3739bf1000 rw-s 00000000 00:00 0 2b3739bf1000-2b3739cf3000 rw-p 00000000 00:00 0 2b3739d1c000-2b3739d1d000 rw-p 00000000 00:00 0 2b3739e4e000-2b3739e4f000 rw-p 00000000 00:00 0 2b3739f80000-2b3739f81000 rw-p 00000000 00:00 0 2b373a007000-2b373a008000 rw-p 00000000 00:00 0 2b373a008000-2b373a29c000 rw-s 00000000 00:00 0 2b373a809000-2b373a80a000 rw-p 00000000 00:00 0 2b373b00b000-2b373b00c000 rw-p 00000000 00:00 0 2b373b80d000-2b373b80e000 rw-p 00000000 00:00 0 2b373c00f000-2b373c010000 rw-p 00000000 00:00 0 2b373c811000-2b373c812000 rw-p 00000000 00:00 0 2b373d013000-2b373d014000 rw-p 00000000 00:00 0 2b373d815000-2b373d816000 rw-p 00000000 00:00 0 2b373e017000-2b373e018000 rw-p 00000000 00:00 0 2b373e819000-2b373e81a000 rw-p 00000000 00:00 0 2b373f01b000-2b373f01c000 rw-p 00000000 00:00 0 2b373f81d000-2b373f81e000 rw-p 00000000 00:00 0 2b374001f000-2b3740020000 rw-p 00000000 00:00 0 2b3740020000-2b374082e000 rw-s 00000000 00:00 0 2b374102f000-2b3741030000 rw-p 00000000 00:00 0 2b3741831000-2b3741832000 rw-p 00000000 00:00 0 2b3742033000-2b3742034000 rw-p 00000000 00:00 0 2b3742034000-2b3742836000 rw-p 00000000 00:00 0 2b3744000000-2b3744021000 rw-p 00000000 00:00 0 2b3744021000-2b3748000000 ---p 00000000 00:00 0 7ffe6424f000-7ffe642c9000 rw-p 00000000 00:00 0 7ffe642c9000-7ffe642ca000 rw-p 00000000 00:00 0 7ffe642ca000-7ffe642d7000 rw-p 00000000 00:00 0 [stack] 7ffe642f1000-7ffe642f3000 r-xp 00000000 00:00 0 [vdso] ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0 [vsyscall] Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x2ae8dc7fa3ff in ??? #1 0x2ae8dc849b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #0 0x2b36fdecb3ff in ??? #1 0x2b36fdecb387 in ??? #2 0x2b36fdecca77 in ??? #3 0x2b36fdf0df66 in ??? #4 0x2b36fdf16328 in ??? #4 0xe9effe in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #6 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #5 0x16a1938 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #7 0xe9effe in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #8 0x16a1938 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17da2d2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17da2d2 in __f77_interface_MOD_destroy_force_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:965 #9 0x17da2d2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #10 0x17da2d2 in __f77_interface_MOD_destroy_force_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:965 #8 0x8f7fff in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:436 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #11 0x8f7fff in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:436 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: task 0: Segmentation fault srun: error: merlin-c-007: task 1: Aborted Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rtp-4/H2O-delta-mag.inp.out 2 P_Mix/Diag. 0.40E+00 0.1 0.35766380 -17.0818298549 -6.50E-02 3 P_Mix/Diag. 0.40E+00 0.1 0.20158845 -17.1210734852 -3.92E-02 4 P_Mix/Diag. 0.40E+00 0.1 0.12091360 -17.1441426997 -2.31E-02 5 P_Mix/Diag. 0.40E+00 0.1 0.07152842 -17.1578252490 -1.37E-02 6 DIIS/Diag. 0.10E-02 0.1 0.04212367 -17.1659848754 -8.16E-03 7 DIIS/Diag. 0.90E-04 0.1 0.00010191 -17.1781662584 -1.22E-02 8 DIIS/Diag. 0.71E-04 0.1 0.00010457 -17.1781662588 -3.55E-10 9 DIIS/Diag. 0.61E-04 0.1 0.00004708 -17.1781662586 1.47E-10 10 DIIS/Diag. 0.98E-05 0.1 0.00000775 -17.1781662620 -3.41E-09 *** SCF run converged in 10 steps *** Electronic density on regular grids: -7.9999871343 0.0000128657 Core density on regular grids: 7.9999996490 -0.0000003510 Total charge density on r-space grids: 0.0000125147 Total charge density g-space grids: 0.0000125147 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.78542598537014 Hartree energy: 17.99931522456725 Exchange-correlation energy: -4.13001701302125 Total energy: -17.17816626202985 ELECTRIC/MAGNETIC MOMENTS Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 Charges Electronic= -8.00000000 Core= 8.00000000 Total= 0.00000000 Dipoles are based on the traditional operator. Dipole moment [Debye] X= -0.1031821E-04 Y= -0.7793089E-05 Z= 0.1904800E+01 Total= 1.9048002 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.178166262113102 A Magnetic Delta Kick is applied before running RTP. Its amplitude in atomic unit is: X= -0.23749418E-03 Y= -0.00000000E+00 Z= -0.00000000E+00 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Backtrace for this error: #0 0x2ae6939b93ff in ??? #1 0x2ae693a08b7c in ??? #2 0xdb1406 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #0 0x2ac68438a3ff in ??? #1 0x2ac6843d9b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1776af9 in __commutator_rpnl_MOD_build_com_nl_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1757 #3 0x1776af9 in __commutator_rpnl_MOD_build_com_nl_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1757 #4 0xc0a47a in apply_delta_pulse_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:601 #5 0xc0c58a in __rt_delta_pulse_MOD_apply_delta_pulse at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:198 #4 0xc0a47a in apply_delta_pulse_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:601 #5 0xc0c58a in __rt_delta_pulse_MOD_apply_delta_pulse at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:198 #6 0xa8e0f7 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa8e0f7 in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:172 #6 0xa8e0f7 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa8e0f7 in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:172 #8 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #8 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rtp-4/H2O-delta-lenrep.inp.out 2 P_Mix/Diag. 0.40E+00 0.1 0.35766380 -17.0818298549 -6.50E-02 3 P_Mix/Diag. 0.40E+00 0.1 0.20158845 -17.1210734852 -3.92E-02 4 P_Mix/Diag. 0.40E+00 0.1 0.12091360 -17.1441426997 -2.31E-02 5 P_Mix/Diag. 0.40E+00 0.1 0.07152842 -17.1578252490 -1.37E-02 6 DIIS/Diag. 0.10E-02 0.1 0.04212367 -17.1659848754 -8.16E-03 7 DIIS/Diag. 0.90E-04 0.1 0.00010191 -17.1781662584 -1.22E-02 8 DIIS/Diag. 0.71E-04 0.1 0.00010457 -17.1781662588 -3.55E-10 9 DIIS/Diag. 0.61E-04 0.1 0.00004708 -17.1781662586 1.47E-10 10 DIIS/Diag. 0.98E-05 0.1 0.00000775 -17.1781662620 -3.41E-09 *** SCF run converged in 10 steps *** Electronic density on regular grids: -7.9999871343 0.0000128657 Core density on regular grids: 7.9999996490 -0.0000003510 Total charge density on r-space grids: 0.0000125147 Total charge density g-space grids: 0.0000125147 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.78542598537014 Hartree energy: 17.99931522456725 Exchange-correlation energy: -4.13001701302125 Total energy: -17.17816626202985 ELECTRIC/MAGNETIC MOMENTS Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 Charges Electronic= -8.00000000 Core= 8.00000000 Total= 0.00000000 Dipoles are based on the traditional operator. Dipole moment [Debye] X= -0.1031821E-04 Y= -0.7793089E-05 Z= 0.1904800E+01 Total= 1.9048002 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.178166262113102 An Electric Delta Kick within periodic condition is applied before running RTP. Its amplitude in atomic unit is: X= -0.47498835E-03 Y= -0.00000000E+00 Z= -0.00000000E+00 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Backtrace for this error: #0 0x2b82254383ff in ??? #1 0x2b8225487b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #0 0x2af73212e3ff in ??? #1 0x2af73217db7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1777bec in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #3 0x1777bec in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xc0d91c in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc0d91c in __rt_delta_pulse_MOD_apply_delta_pulse at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:172 #4 0xc0d91c in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc0d91c in __rt_delta_pulse_MOD_apply_delta_pulse at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:172 #6 0xa8e0f7 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa8e0f7 in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:172 #6 0xa8e0f7 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa8e0f7 in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:172 #8 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #8 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rtp-4/H2O-vg.inp.out SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.4 0.56951087 -17.0168750865 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.1 0.35766380 -17.0818298549 -6.50E-02 3 P_Mix/Diag. 0.40E+00 0.1 0.20158845 -17.1210734852 -3.92E-02 4 P_Mix/Diag. 0.40E+00 0.1 0.12091360 -17.1441426997 -2.31E-02 5 P_Mix/Diag. 0.40E+00 0.1 0.07152842 -17.1578252490 -1.37E-02 6 DIIS/Diag. 0.10E-02 0.1 0.04212367 -17.1659848754 -8.16E-03 7 DIIS/Diag. 0.90E-04 0.1 0.00010191 -17.1781662584 -1.22E-02 8 DIIS/Diag. 0.71E-04 0.1 0.00010457 -17.1781662588 -3.55E-10 9 DIIS/Diag. 0.61E-04 0.1 0.00004708 -17.1781662586 1.47E-10 10 DIIS/Diag. 0.98E-05 0.1 0.00000775 -17.1781662620 -3.41E-09 *** SCF run converged in 10 steps *** Electronic density on regular grids: -7.9999871343 0.0000128657 Core density on regular grids: 7.9999996490 -0.0000003510 Total charge density on r-space grids: 0.0000125147 Total charge density g-space grids: 0.0000125147 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.78542598537014 Hartree energy: 17.99931522456725 Exchange-correlation energy: -4.13001701302125 Total energy: -17.17816626202985 ELECTRIC/MAGNETIC MOMENTS Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 Charges Electronic= -8.00000000 Core= 8.00000000 Total= 0.00000000 Dipoles are based on the traditional operator. Dipole moment [Debye] X= -0.1031821E-04 Y= -0.7793089E-05 Z= 0.1904800E+01 Total= 1.9048002 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.178166262113102 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Backtrace for this error: #0 0x2afb51a583ff in ??? #1 0x2afb51aa7b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0xd2dd7a in velocity_gauge_nl_term at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/rt_propagation_velocity_gauge.F:512 #4 0xd2dd7a in __rt_propagation_velocity_gauge_MOD_velocity_gauge_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/rt_propagation_velocity_gauge.F:242 #5 0xa8e2f2 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:275 #6 0xa8e2f2 in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:172 #0 0x2ad0035393ff in ??? #1 0x2ad003588b7c in ??? #7 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #8 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #2 0xdb1406 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #9 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #10 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #11 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #12 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #3 0xd2dd7a in velocity_gauge_nl_term at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/rt_propagation_velocity_gauge.F:512 #4 0xd2dd7a in __rt_propagation_velocity_gauge_MOD_velocity_gauge_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/rt_propagation_velocity_gauge.F:242 #5 0xa8e2f2 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:275 #6 0xa8e2f2 in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:172 #7 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #8 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #9 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #10 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #11 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #12 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rtp-4/H2O-delta-velrepr.inp.out Core density on regular grids: 7.9999996490 -0.0000003510 Total charge density on r-space grids: 0.0000125147 Total charge density g-space grids: 0.0000125147 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.78542598537012 Hartree energy: 17.99931522456728 Exchange-correlation energy: -4.13001701302125 Total energy: -17.17816626202985 ELECTRIC/MAGNETIC MOMENTS Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGBUS: Access to an undefined portion of a memory object. Backtrace for this error: #0 0x2b90fb8733ff in ??? #1 0x2b90fb8c2b7c in ??? #0 0x2ac7d8a403ff in ??? #1 0x2ac7d8a8b0f1 in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1777bec in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #3 0x1777bec in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xde9261 in calculate_commutator_nl_terms at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_moments.F:2974 #4 0xde9261 in calculate_commutator_nl_terms at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_moments.F:2974 #5 0xde9261 in __qs_moments_MOD_qs_moment_locop #5 0xde9261 in __qs_moments_MOD_qs_moment_locop at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_moments.F:2315 at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_moments.F:2315 #6 0xcbb258 in __qs_scf_post_gpw_MOD_qs_scf_post_moments at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf_post_gpw.F:1258 #6 0xcbb258 in __qs_scf_post_gpw_MOD_qs_scf_post_moments at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf_post_gpw.F:1258 #7 0xcbca32 in __qs_scf_post_gpw_MOD_scf_post_calculation_gpw at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf_post_gpw.F:379 #7 0xcbca32 in __qs_scf_post_gpw_MOD_scf_post_calculation_gpw at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf_post_gpw.F:379 #8 0x218269d in __qs_scf_post_scf_MOD_qs_scf_compute_properties at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf_post_scf.F:78 #8 0x218269d in __qs_scf_post_scf_MOD_qs_scf_compute_properties at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf_post_scf.F:78 #9 0x1cd5fa3 in __qs_scf_MOD_scf at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf.F:302 #9 0x1cd5fa3 in __qs_scf_MOD_scf at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf.F:302 #10 0x183a3d3 in __qs_energy_MOD_qs_energies at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy.F:111 #10 0x183a3d3 in __qs_energy_MOD_qs_energies at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy.F:111 #11 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #11 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #12 0xa8e6ae in rt_initial_guess at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:466 #13 0xa8e6ae in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:129 #12 0xa8e6ae in rt_initial_guess at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:466 #13 0xa8e6ae in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:129 #14 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #15 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #14 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #15 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #16 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #17 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #16 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #17 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #18 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #19 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #18 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #19 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: task 0: Segmentation fault srun: error: merlin-c-007: task 1: Bus error Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp.out Self energy of the core charge distribution: -75.73106814560732 Core Hamiltonian energy: -5.25686257304038 Hartree energy: 21.61041417487468 Exchange-correlation energy: -3.47211218091386 Hartree-Fock Exchange energy: -1.75898848660709 GAPW| Exc from hard and soft atomic rho1: -4.06604980473780 GAPW| local Eh = 1 center integrals: -7.73568736573809 Total energy: -76.41035426581142 *** WARNING in qs_scf.F:602 :: SCF run NOT converged *** Integrated absolute spin density : 0.0000000000 Ideal and single determinant S**2 : 0.000000 -0.000000 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 O 1 4.327868 4.327868 -0.655737 0.000000 2 H 2 0.336066 0.336066 0.327868 0.000000 3 H 2 0.336066 0.336066 0.327868 0.000000 # Total charge and spin 5.000000 5.000000 -0.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 O 1 8.000 4.588 4.588 0.000 -1.176 2 H 2 1.000 0.203 0.203 0.000 0.595 3 H 2 1.000 0.203 0.203 0.000 0.595 Total Charge 0.013 !-----------------------------------------------------------------------------! Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2abad15f13ff in ??? #1 0x2abad1640b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce5723 in __qs_core_hamiltonian_MOD_build_core_hamiltonian_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_core_hamiltonian.F:364 #6 0x19faffe in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #7 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #8 0x8f94a0 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:357 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #0 0x2b8ba895c3ff in ??? #1 0x2b8ba89abb7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce5723 in __qs_core_hamiltonian_MOD_build_core_hamiltonian_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_core_hamiltonian.F:364 #6 0x19faffe in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #7 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #8 0x8f94a0 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:357 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp.out Total Rho_soft + Rho0_soft (g-space): 0.0000001354 Overlap energy of the core charge distribution: 0.00000011595845 Self energy of the core charge distribution: -75.73106814560732 Core Hamiltonian energy: -5.25686257304037 Hartree energy: 21.61041417487471 Exchange-correlation energy: -3.47211218091386 Hartree-Fock Exchange energy: -1.75898848660709 GAPW| Exc from hard and soft atomic rho1: -4.06604980473780 GAPW| local Eh = 1 center integrals: -7.73568736573808 Total energy: -76.41035426581138 *** WARNING in qs_scf.F:602 :: SCF run NOT converged *** !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 8.655737 -0.655737 2 H 2 0.672132 0.327868 3 H 2 0.672132 0.327868 # Total charge 10.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 8.000 9.176 -1.176 2 H 2 1.000 0.405 0.595 3 H 2 1.000 0.405 0.595 Total Charge 0.013 !-----------------------------------------------------------------------------! Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b81ad9083ff in ??? #1 0x2b81ad957b7c in ??? #2 0xdb1406 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce5723 in __qs_core_hamiltonian_MOD_build_core_hamiltonian_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_core_hamiltonian.F:364 #6 0x19faffe in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #0 0x2b12473903ff in ??? #1 0x2b12473dfb7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #7 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #5 0xce5723 in __qs_core_hamiltonian_MOD_build_core_hamiltonian_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_core_hamiltonian.F:364 #6 0x19faffe in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #8 0x8f94a0 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:357 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #7 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #8 0x8f94a0 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:357 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-libxc/H2O-hybrid-wb97mv-libxc.inp.out Total Rho_soft + Rho1_hard - Rho1_soft -9.9999995423 Total charge density (r-space): 0.0000004577 Total Rho_soft + Rho0_soft (g-space): 0.0000003805 Overlap energy of the core charge distribution: 0.00000011595845 Self energy of the core charge distribution: -75.73106814560732 Core Hamiltonian energy: -5.36824232331852 Hartree energy: 21.81993040026528 Exchange-correlation energy: -2.60823312722520 Hartree-Fock Exchange energy: -2.69717671616080 Dispersion energy: 0.03329751228930 GAPW| Exc from hard and soft atomic rho1: -4.06561185181867 GAPW| local Eh = 1 center integrals: -7.77901032512994 Total energy: -76.39611446074746 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 8.612250 -0.612250 2 H 2 0.693872 0.306128 3 H 2 0.693878 0.306122 # Total charge 10.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 8.000 9.169 -1.169 2 H 2 1.000 0.414 0.586 3 H 2 1.000 0.414 0.586 Total Charge 0.002 !-----------------------------------------------------------------------------! Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b4fb2cb93ff in ??? #1 0x2b4fb2d08b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce5723 in __qs_core_hamiltonian_MOD_build_core_hamiltonian_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_core_hamiltonian.F:364 #6 0x19faffe in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #7 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #8 0x8f94a0 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:357 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #0 0x2ac8fe28f3ff in ??? #1 0x2ac8fe2deb7c in ??? #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce5723 in __qs_core_hamiltonian_MOD_build_core_hamiltonian_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_core_hamiltonian.F:364 #6 0x19faffe in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #7 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #8 0x8f94a0 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:357 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-libxc/H2O-hybrid-cam-lda0.inp.out Total Rho_soft + Rho0_soft (g-space): 0.0000001669 Overlap energy of the core charge distribution: 0.00000011595845 Self energy of the core charge distribution: -75.73106814560732 Core Hamiltonian energy: -5.35713042712748 Hartree energy: 21.69229561154516 Exchange-correlation energy: -2.90109104746820 Hartree-Fock Exchange energy: -3.01855872159242 GAPW| Exc from hard and soft atomic rho1: -3.41740442013902 GAPW| local Eh = 1 center integrals: -7.73919511771860 Total energy: -76.47215215214943 *** WARNING in qs_scf.F:602 :: SCF run NOT converged *** !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 8.718290 -0.718290 2 H 2 0.640855 0.359145 3 H 2 0.640855 0.359145 # Total charge 10.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 8.000 9.209 -1.209 2 H 2 1.000 0.387 0.613 3 H 2 1.000 0.387 0.613 Total Charge 0.016 !-----------------------------------------------------------------------------! Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b28f85073ff in ??? #1 0x2b28f8556b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce5723 in __qs_core_hamiltonian_MOD_build_core_hamiltonian_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_core_hamiltonian.F:364 #0 0x2b255b46b3ff in ??? #1 0x2b255b4bab7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #6 0x19faffe in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #5 0xce5723 in __qs_core_hamiltonian_MOD_build_core_hamiltonian_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_core_hamiltonian.F:364 #6 0x19faffe in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #7 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #8 0x8f94a0 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:357 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #7 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #8 0x8f94a0 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:357 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-libxc/H2O-hybrid-wb97x2lp-libxc.inp.out M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 1 integrate ortho CPU 79865 11.18% 0 integrate ortho CPU 69432 9.72% 2 integrate ortho CPU 61349 8.59% 4 collocate general CPU 54168 7.58% 2 collocate general CPU 52359 7.33% 2 collocate ortho CPU 48610 6.80% 1 collocate ortho CPU 47206 6.61% 4 integrate general CPU 40626 5.69% 0 collocate ortho CPU 39430 5.52% 2 integrate general CPU 39279 5.50% 3 integrate ortho CPU 37484 5.25% 3 collocate ortho CPU 35968 5.03% 3 collocate general CPU 19680 2.75% 5 collocate general CPU 19680 2.75% 4 collocate ortho CPU 15352 2.15% 3 integrate general CPU 14760 2.07% 5 integrate general CPU 14760 2.07% 4 integrate ortho CPU 14286 2.00% 5 collocate ortho CPU 3360 0.47% 5 integrate ortho CPU 3108 0.44% 6 collocate general CPU 1848 0.26% 6 integrate general CPU 1386 0.19% 6 collocate ortho CPU 160 0.02% 6 integrate ortho CPU 148 0.02% 0 collocate general CPU 38 0.01% 0 integrate general CPU 27 0.00% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 428 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b82b72b03ff in ??? #1 0x2b82b72ffb7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xe9effe in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a1938 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17da2d2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17da2d2 in __f77_interface_MOD_destroy_force_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:965 #8 0x8f7fff in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:436 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #0 0x2b061ecee3ff in ??? #1 0x2b061ed3db7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xe9effe in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a1938 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17da2d2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17da2d2 in __f77_interface_MOD_destroy_force_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:965 #8 0x8f7fff in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:436 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-gw-cubic/G0W0_H2O_PBE_GAPW.inp.out ? x ? x ?? 48240 29.11% ?? x ? x ? 42052 25.37% ? x ? x ? 36704 22.15% ? x ?? x ? 26640 16.07% ? x ?? x ?? 3600 2.17% ?? x ? x ?? 2880 1.74% ? x ??? x ? 2240 1.35% ?? x ?? x ?? 1350 0.81% ?? x ?? x ? 1080 0.65% ??? x ? x ? 376 0.23% ? x ??? x ?? 240 0.14% ?? x ??? x ? 240 0.14% ?? x ??? x ?? 90 0.05% ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 1 collocate ortho CPU 1914 17.65% 1 integrate ortho CPU 1914 17.65% 0 collocate ortho CPU 1791 16.52% 0 integrate ortho CPU 1791 16.52% 2 collocate ortho CPU 1245 11.48% 2 integrate ortho CPU 1245 11.48% 3 collocate ortho CPU 378 3.49% 3 integrate ortho CPU 378 3.49% 4 collocate ortho CPU 43 0.40% 4 integrate ortho CPU 43 0.40% 0 collocate general CPU 41 0.38% 0 integrate general CPU 35 0.32% 2 collocate general CPU 13 0.12% 2 integrate general CPU 13 0.12% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 516 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b92433343ff in ??? #1 0x2b9243383b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xe9effe in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a1938 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #0 0x2ac26bfa33ff in ??? #1 0x2ac26bff2b7c in ??? #6 0x17da2d2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17da2d2 in __f77_interface_MOD_destroy_force_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:965 #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xe9effe in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #8 0x8f7fff in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:436 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #5 0x16a1938 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17da2d2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17da2d2 in __f77_interface_MOD_destroy_force_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:965 #8 0x8f7fff in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:436 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-debug-2/h2o_admm_gapw.inp.out 2b03b9b6e000-2b03b9b97000 rw-s 00000000 00:00 0 2b03b9b97000-2b03b9bb4000 rw-s 00000000 00:00 0 2b03b9c0f000-2b03b9c7a000 rw-s 00000000 00:00 0 2b03b9c7a000-2b03b9d7c000 rw-p 00000000 00:00 0 2b03b9dab000-2b03b9dac000 rw-p 00000000 00:00 0 2b03b9e02000-2b03b9e03000 rw-p 00000000 00:00 0 2b03b9e03000-2b03b9e04000 ---p 00000000 00:00 0 2b03b9e04000-2b03bae04000 rw-p 00000000 00:00 0 2b03bae60000-2b03bae71000 rw-s 00000000 00:00 0 2b03bae71000-2b03bae82000 rw-s 00000000 00:00 0 2b03bae82000-2b03bae93000 rw-s 00000000 00:00 0 2b03bae93000-2b03bae97000 rw-s 00000000 00:00 0 2b03baea0000-2b03baea4000 rw-s 00000000 00:00 0 2b03baedd000-2b03baeee000 rw-s 00000000 00:00 0 2b03baeee000-2b03baf88000 rw-s 00000000 00:00 0 2b03bb016000-2b03bb2d7000 rw-s 00000000 00:00 0 2b03bb2d7000-2b03bb333000 rw-s 00000000 00:00 0 2b03bb333000-2b03bb45c000 rw-s 00000000 00:00 0 2b03bb45c000-2b03bb7f7000 rw-s 00000000 00:00 0 2b03bb7f7000-2b03bb892000 rw-s 00000000 00:00 0 2b03bb892000-2b03bb92d000 rw-s 00000000 00:00 0 2b03bb984000-2b03bbb9a000 rw-s 00000000 00:00 0 2b03bbb9a000-2b03bbd2d000 rw-s 00000000 00:00 0 2b03bbd2d000-2b03bbf18000 rw-s 00000000 00:00 0 2b03bbf18000-2b03bbfb3000 rw-s 00000000 00:00 0 2b03bc000000-2b03c0000000 rw-p 00000000 00:00 0 2b03c0000000-2b03c8000000 rw-p 00000000 00:00 0 2b03c8000000-2b03ce542000 r--p 00000000 fd:00 18075614 /usr/lib/locale/locale-archive 2b03ce542000-2b03ce65b000 rw-s 00000000 00:00 0 2b03ce710000-2b03ce7ac000 rw-s 00000000 00:00 0 2b03ce7ad000-2b03ce848000 rw-s 00000000 00:00 0 2b03ce8e2000-2b03ceb4b000 rw-s 00000000 00:00 0 2b03ceb4b000-2b03cec05000 rw-s 00000000 00:00 0 2b03cec9a000-2b03ced35000 rw-s 00000000 00:00 0 2b03ced43000-2b03ced44000 rw-p 00000000 00:00 0 2b03ced44000-2b03d6d44000 rw-p 00000000 00:00 0 2b03d6d44000-2b03d6ddf000 rw-s 00000000 00:00 0 2b03d6ddf000-2b03d6e7a000 rw-s 00000000 00:00 0 2b03d6e7b000-2b03d6f16000 rw-s 00000000 00:00 0 2b03d6fb0000-2b03d706c000 rw-s 00000000 00:00 0 2b03d706c000-2b03d7120000 rw-s 00000000 00:00 0 2b03d7120000-2b03d71c0000 rw-s 00000000 00:00 0 2b03d71c0000-2b03d72d7000 rw-s 00000000 00:00 0 2b03d72d7000-2b03d7409000 rw-s 00000000 00:00 0 2b03d7409000-2b03d753b000 rw-p 00000000 00:00 0 2b03d7545000-2b03d7546000 rw-p 00000000 00:00 0 2b03d7d47000-2b03d7d48000 rw-p 00000000 00:00 0 2b03d7d48000-2b03d854a000 rw-p 00000000 00:00 0 2b03dbe10000-2b03dc243000 rw-s 00000000 00:00 0 2b03dc243000-2b03e00d3000 rw-p 00000000 00:00 0 2b03e4000000-2b03e4b26000 rw-p 00000000 00:00 0 2b03e4b26000-2b03e8000000 ---p 00000000 00:00 0 2b03e8000000-2b03e8021000 rw-p 00000000 00:00 0 2b03e8021000-2b03ec000000 ---p 00000000 00:00 0 7ffddc982000-7ffddc9fb000 rw-p 00000000 00:00 0 7ffddc9fb000-7ffddc9fc000 rw-p 00000000 00:00 0 7ffddc9fc000-7ffddca08000 rw-p 00000000 00:00 0 [stack] 7ffddcb88000-7ffddcb8a000 r-xp 00000000 00:00 0 [vdso] ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0 [vsyscall] Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x2b0396b523ff in ??? #1 0x2b0396b52387 in ??? #2 0x2b0396b53a77 in ??? #3 0x2b0396b94f66 in ??? #4 0x2b0396b9d328 in ??? #5 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #6 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #7 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #8 0xce5723 in __qs_core_hamiltonian_MOD_build_core_hamiltonian_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_core_hamiltonian.F:364 #9 0xd60341 in qs_energies_init_hamiltonians at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy_init.F:313 #10 0xd60ba7 in __qs_energy_init_MOD_qs_energies_init at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy_init.F:110 #11 0x183a0be in __qs_energy_MOD_qs_energies at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy.F:91 #12 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #13 0xe0649e in __cp2k_debug_MOD_cp2k_debug_energy_and_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/cp2k_debug.F:516 #14 0x8f9e33 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:401 #15 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #16 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #17 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #18 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #19 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: task 0: Aborted Timed out after 400.84303029300645 seconds. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-debug-2/h2o_admm_x.inp.out stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Backtrace for this error: #0 0x2abf067103ff in ??? #1 0x2abf0675fb7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xd53ad5 in update_admm_gapw at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/hfx_admm_utils.F:636 #6 0xd5d52b in __hfx_admm_utils_MOD_hfx_admm_init at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/hfx_admm_utils.F:266 #7 0xf7bf73 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:499 #8 0xf80d11 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1202 #9 0xf80d11 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #10 0x1cc8c36 in init_scf_loop at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf.F:812 #11 0x1cc8c36 in __qs_scf_MOD_scf_env_do_scf at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf.F:459 #12 0x1cd5e03 in __qs_scf_MOD_scf at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf.F:247 #13 0x183a3d3 in __qs_energy_MOD_qs_energies at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy.F:111 #0 0x2b44789b23ff in ??? #1 0x2b4478a01b7c in ??? #2 0xdb1406 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #14 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #15 0xe0649e in __cp2k_debug_MOD_cp2k_debug_energy_and_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/cp2k_debug.F:516 #5 0xd53ad5 in update_admm_gapw at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/hfx_admm_utils.F:636 #6 0xd5d52b in __hfx_admm_utils_MOD_hfx_admm_init at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/hfx_admm_utils.F:266 #16 0x8f9e33 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:401 #17 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #7 0xf7bf73 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:499 #8 0xf80d11 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1202 #9 0xf80d11 in __qs_ks_methods_MOD_qs_ks_update_qs_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1098 #18 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #19 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #20 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #21 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #10 0x1cc8c36 in init_scf_loop at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf.F:812 #11 0x1cc8c36 in __qs_scf_MOD_scf_env_do_scf at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf.F:459 #12 0x1cd5e03 in __qs_scf_MOD_scf at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf.F:247 #13 0x183a3d3 in __qs_energy_MOD_qs_energies at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy.F:111 #14 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #15 0xe0649e in __cp2k_debug_MOD_cp2k_debug_energy_and_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/cp2k_debug.F:516 #16 0x8f9e33 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:401 #17 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #18 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #19 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #20 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #21 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-debug-1/h2o_gapw.inp.out Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.02303519292194 Hartree energy: 20.81619264535717 Exchange-correlation energy: -4.05569983731218 Electric field interaction energy: -0.00001211066129 GAPW| Exc from hard and soft atomic rho1: -0.20485681875506 GAPW| local Eh = 1 center integrals: -3.00023202791614 Total energy: -17.25446341531157 outer SCF iter = 1 RMS gradient = 0.22E-04 energy = -17.2544634153 outer SCF loop converged in 1 iterations or 4 steps ELECTRIC/MAGNETIC MOMENTS Reference Point [Bohr] 3.77945227 3.77945227 3.34957963 Charges Electronic= -8.00000000 Core= 8.00000000 Total= 0.00000000 Dipoles are based on the traditional operator. Dipole moment [Debye] X= -0.1544583E-01 Y= 0.3251395E-05 Z= 0.2293245E+01 Total= 2.2932973 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.254463415311569 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b73d3fa63ff in ??? #1 0x2b73d3ff5b7c in ??? #2 0xdb1406 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce5723 in __qs_core_hamiltonian_MOD_build_core_hamiltonian_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_core_hamiltonian.F:364 #0 0x2b4b574443ff in ??? #1 0x2b4b57493b7c in ??? #6 0xd60341 in qs_energies_init_hamiltonians at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy_init.F:313 #7 0xd60ba7 in __qs_energy_init_MOD_qs_energies_init at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy_init.F:110 #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #8 0x183a0be in __qs_energy_MOD_qs_energies at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy.F:91 #5 0xce5723 in __qs_core_hamiltonian_MOD_build_core_hamiltonian_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_core_hamiltonian.F:364 #6 0xd60341 in qs_energies_init_hamiltonians at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy_init.F:313 #7 0xd60ba7 in __qs_energy_init_MOD_qs_energies_init at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy_init.F:110 #9 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #8 0x183a0be in __qs_energy_MOD_qs_energies at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy.F:91 #10 0xe0649e in __cp2k_debug_MOD_cp2k_debug_energy_and_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/cp2k_debug.F:516 #9 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #11 0x8f9e33 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:401 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #10 0xe0649e in __cp2k_debug_MOD_cp2k_debug_energy_and_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/cp2k_debug.F:516 #11 0x8f9e33 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:401 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-debug-1/h2o_gapw_xc.inp.out Iteration Method Restart Stepsize Convergence Time ------------------------------------------------------------------------------ 1 PCG F 0.00E+00 0.0983853691 0.02 2 PCG F 0.89E+00 0.0045577513 0.15 3 PCG F 0.84E+00 0.0010770988 0.27 4 PCG F 0.43E+00 0.0001072407 0.40 5 PCG F 0.86E+00 0.0000081847 0.53 6 PCG F 0.86E+00 0.0000012545 0.66 7 PCG F 0.83E+00 0.0000001107 0.79 8 PCG F 0.10E+01 0.0000000025 0.92 9 PCG F 0.82E+00 0.0000000001 1.07 The linear solver converged in 9 iterations. POLAR| Response to the perturbation operator R_y Iteration Method Restart Stepsize Convergence Time ------------------------------------------------------------------------------ 1 PCG F 0.00E+00 0.3754393426 0.01 2 PCG F 0.58E+00 0.0207585877 0.14 3 PCG F 0.12E+01 0.0028002136 0.27 4 PCG F 0.66E+00 0.0008038841 0.40 5 PCG F 0.51E+00 0.0000727580 0.53 6 PCG F 0.75E+00 0.0000045338 0.66 7 PCG F 0.94E+00 0.0000001379 0.79 8 PCG F 0.90E+00 0.0000000064 0.93 9 PCG F 0.82E+00 0.0000000002 1.07 10 PCG F 0.84E+00 0.0000000000 1.20 The linear solver converged in 10 iterations. POLAR| Response to the perturbation operator R_z Iteration Method Restart Stepsize Convergence Time ------------------------------------------------------------------------------ 1 PCG F 0.00E+00 0.2320972239 0.01 2 PCG F 0.58E+00 0.0598586422 0.14 3 PCG F 0.58E+00 0.0114318243 0.27 4 PCG F 0.94E+00 0.0008106055 0.39 5 PCG F 0.84E+00 0.0000513773 0.52 6 PCG F 0.91E+00 0.0000032522 0.65 7 PCG F 0.71E+00 0.0000002896 0.77 8 PCG F 0.86E+00 0.0000000079 0.90 9 PCG F 0.95E+00 0.0000000004 1.03 10 PCG F 0.87E+00 0.0000000000 1.15 The linear solver converged in 10 iterations. POLAR| Polarizability tensor [a.u.] POLAR| xx,yy,zz 3.041538335796 8.075548314395 5.948330135727 POLAR| xy,xz,yz 0.000023346356 0.000048324275 0.000010467537 POLAR| yx,zx,zy 0.000029406345 0.000049112257 0.000028446501 POLAR| Polarizability tensor [ang^3] POLAR| xx,yy,zz 0.450709474811 1.196672781256 0.881451573346 POLAR| xy,xz,yz 0.000003459573 0.000007160919 0.000001551129 POLAR| yx,zx,zy 0.000004357571 0.000007277686 0.000004215336 =============================================================================== ENDED LINRES CALCULATION =============================================================================== ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.255284217476081 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b4bd5ce23ff in ??? #1 0x2b4bd5d31b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce5723 in __qs_core_hamiltonian_MOD_build_core_hamiltonian_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_core_hamiltonian.F:364 #6 0xd60341 in qs_energies_init_hamiltonians at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy_init.F:313 #7 0xd60ba7 in __qs_energy_init_MOD_qs_energies_init at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy_init.F:110 #8 0x183a0be in __qs_energy_MOD_qs_energies at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy.F:91 #9 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #10 0xe0649e in __cp2k_debug_MOD_cp2k_debug_energy_and_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/cp2k_debug.F:516 #11 0x8f9e33 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:401 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: task 1: Segmentation fault Timed out after 400.88396345300134 seconds. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-kp-2/Ar_3.inp.out ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 2 collocate ortho CPU 60168 20.20% 2 integrate ortho CPU 58716 19.72% 2 collocate general CPU 30176 10.13% 2 integrate general CPU 30176 10.13% 3 collocate ortho CPU 27528 9.24% 3 integrate ortho CPU 27250 9.15% 3 integrate general CPU 14210 4.77% 3 collocate general CPU 14208 4.77% 1 collocate ortho CPU 9216 3.09% 1 integrate ortho CPU 8192 2.75% 4 integrate ortho CPU 3960 1.33% 4 collocate ortho CPU 3876 1.30% 0 collocate ortho CPU 2826 0.95% 0 integrate ortho CPU 2512 0.84% 4 collocate general CPU 2112 0.71% 4 integrate general CPU 2112 0.71% 5 integrate ortho CPU 336 0.11% 6 integrate ortho CPU 148 0.05% 0 collocate general CPU 66 0.02% 7 integrate ortho CPU 22 0.01% 1 integrate general CPU 2 0.00% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 279 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b8231a2c3ff in ??? #1 0x2b8231a7bb7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #0 0x2b791b9d13ff in ??? #1 0x2b791ba20b7c in ??? #4 0xe9effe in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #2 0xdb1406 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #5 0x16a1938 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #4 0xe9effe in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #6 0x17da2d2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17da2d2 in __f77_interface_MOD_destroy_force_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:965 #5 0x16a1938 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #8 0x8f7fff in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:436 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #6 0x17da2d2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17da2d2 in __f77_interface_MOD_destroy_force_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:965 #8 0x8f7fff in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:436 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-gpw-4/H2O-gapw.inp.out THERMOSTAT| Nose-Hoover-Chain time constant [fs] 1000.000000 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial potential energy 0.000000000000E+00 THERMOSTAT| Initial kinetic energy 0.475022301493E-03 THERMOSTAT| End of thermostat information for PARTICLES THERMOSTAT| Thermostat information for BAROSTAT THERMOSTAT| Type of thermostat Nose-Hoover-Chains THERMOSTAT| Nose-Hoover-Chain length 3 THERMOSTAT| Nose-Hoover-Chain time constant [fs] 1000.000000 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial potential energy 0.000000000000E+00 THERMOSTAT| Initial kinetic energy 0.475022301493E-03 THERMOSTAT| End of thermostat information for BAROSTAT MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 300.000000 MD_VEL| COM velocity -0.0000000000 -0.0000000000 -0.0000000000 Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.0 0.97704990 -16.9826513134 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.0 0.57390457 -17.0459664362 -6.33E-02 3 P_Mix/Diag. 0.40E+00 0.0 0.34533020 -17.0835209574 -3.76E-02 4 P_Mix/Diag. 0.40E+00 0.0 0.20571700 -17.1054750230 -2.20E-02 5 P_Mix/Diag. 0.40E+00 0.0 0.12273057 -17.1184600242 -1.30E-02 6 P_Mix/Diag. 0.40E+00 0.0 0.07320561 -17.1261913684 -7.73E-03 7 DIIS/Diag. 0.79E-03 0.0 0.04333857 -17.1308109802 -4.62E-03 8 DIIS/Diag. 0.21E-04 0.0 0.00008483 -17.1377171306 -6.91E-03 *** SCF run converged in 8 steps *** Electronic density on regular grids: -7.7976375870 0.2023624130 Core density on regular grids: 8.0000000000 -0.0000000000 Hard and soft densities (Lebedev): -13.5102463088 -13.3078841548 Total Rho_soft + Rho1_hard - Rho1_soft -7.9999997410 Total charge density (r-space): 0.0000002590 Total Rho_soft + Rho0_soft (g-space): 0.0000674574 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.88564978783398 Hartree energy: 20.96701849413779 Exchange-correlation energy: -3.95161522780323 GAPW| Exc from hard and soft atomic rho1: -0.19354636800304 GAPW| local Eh = 1 center integrals: -3.01233335778870 Total energy: -17.13771713056921 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2af813bc53ff in ??? #1 0x2af813c14b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce5723 in __qs_core_hamiltonian_MOD_build_core_hamiltonian_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_core_hamiltonian.F:364 #6 0x19faffe in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #7 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #8 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #9 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #10 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #11 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #14 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #15 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: task 1: Segmentation fault Timed out after 402.3991334110033 seconds. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rtp-5/H2O-dens-pulse-3.inp.out Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.0 0.56950731 -17.0167907303 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.1 0.36057211 -17.0818849691 -6.51E-02 3 P_Mix/Diag. 0.40E+00 0.1 0.20403993 -17.1212031291 -3.93E-02 4 P_Mix/Diag. 0.40E+00 0.1 0.12289945 -17.1443220181 -2.31E-02 5 P_Mix/Diag. 0.40E+00 0.1 0.07300166 -17.1580362654 -1.37E-02 6 DIIS/Diag. 0.10E-02 0.1 0.04337558 -17.1662155188 -8.18E-03 7 DIIS/Diag. 0.84E-04 0.1 0.00009725 -17.1784270427 -1.22E-02 8 DIIS/Diag. 0.68E-04 0.1 0.00010434 -17.1784270434 -7.12E-10 9 DIIS/Diag. 0.60E-04 0.1 0.00005020 -17.1784270432 2.19E-10 10 DIIS/Diag. 0.75E-05 0.1 0.00000655 -17.1784270465 -3.32E-09 *** SCF run converged in 10 steps *** Electronic density on regular grids: -7.9999859038 0.0000140962 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 0.0000137544 Total charge density g-space grids: 0.0000137544 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.78593311647514 Hartree energy: 17.99881215543626 Exchange-correlation energy: -4.13028185943704 Total energy: -17.17842704647165 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.178427046471647 An Electric Delta Kick within periodic condition is applied before running RTP. Its amplitude in atomic unit is: X= -0.47498835E-01 Y= -0.00000000E+00 Z= -0.00000000E+00 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2acde3f353ff in ??? #1 0x2acde3f84b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #0 0x2b1556d7f3ff in ??? #1 0x2b1556dceb7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1777bec in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xc0d91c in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc0d91c in __rt_delta_pulse_MOD_apply_delta_pulse at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:172 #6 0xa8e0f7 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa8e0f7 in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:172 #3 0x1777bec in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #8 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #4 0xc0d91c in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #5 0xc0d91c in __rt_delta_pulse_MOD_apply_delta_pulse at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:172 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #6 0xa8e0f7 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa8e0f7 in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:172 #8 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rtp-5/H2O-dens-pulse-4.inp.out 2b3e2bdd8000-2b3e2bde7000 rw-s 00000000 00:00 0 2b3e2bde7000-2b3e2bde8000 rw-p 00000000 00:00 0 2b3e2beac000-2b3e2bf80000 rw-s 00000000 00:00 0 2b3e2bf89000-2b3e2bf8b000 r-xp 00000000 00:00 0 2b3e2bfaf000-2b3e2bfb8000 rw-s 00000000 00:00 0 2b3e2bfb8000-2b3e2bfe6000 rw-s 00000000 00:00 0 2b3e2bfe6000-2b3e2bfef000 rw-s 00000000 00:00 0 2b3e2bfef000-2b3e2bff8000 rw-s 00000000 00:00 0 2b3e2c000000-2b3e2c021000 rw-p 00000000 00:00 0 2b3e2c021000-2b3e30000000 ---p 00000000 00:00 0 2b3e30000000-2b3e30200000 rw-p 00000000 00:00 0 2b3e30200000-2b3e32800000 rw-p 00000000 00:00 0 2b3e32800000-2b3e32a00000 rw-p 00000000 00:00 0 2b3e32a00000-2b3e33e00000 rw-p 00000000 00:00 0 2b3e33e00000-2b3e33e02000 rw-p 00000000 00:00 0 2b3e33e02000-2b3e33e03000 ---p 00000000 00:00 0 2b3e33e03000-2b3e3507c000 rw-p 00000000 00:00 0 2b3e3507c000-2b3e35150000 rw-s 00000000 00:00 0 2b3e35150000-2b3e35224000 rw-s 00000000 00:00 0 2b3e35224000-2b3e352f8000 rw-s 00000000 00:00 0 2b3e352f8000-2b3e353cc000 rw-s 00000000 00:00 0 2b3e353cc000-2b3e353fa000 rw-s 00000000 00:00 0 2b3e353fa000-2b3e35428000 rw-s 00000000 00:00 0 2b3e35428000-2b3e35431000 rw-s 00000000 00:00 0 2b3e35505000-2b3e35545000 rw-s 00000000 00:00 0 2b3e35545000-2b3e35619000 rw-s 00000000 00:00 0 2b3e35619000-2b3e3575a000 rw-s 00000000 00:00 0 2b3e3575a000-2b3e35901000 rw-s 00000000 00:00 0 2b3e38000000-2b3e38275000 rw-p 00000000 00:00 0 2b3e38275000-2b3e3c000000 ---p 00000000 00:00 0 2b3e3c000000-2b3e4c000000 rw-p 00000000 00:00 0 2b3e4c000000-2b3e4c021000 rw-p 00000000 00:00 0 2b3e4c021000-2b3e50000000 ---p 00000000 00:00 0 7ffc8c00a000-7ffc8c031000 rw-p 00000000 00:00 0 7ffc8c031000-7ffc8c032000 rw-p 00000000 00:00 0 7ffc8c032000-7ffc8c03e000 rw-p 00000000 00:00 0 [stack] 7ffc8c188000-7ffc8c18a000 r-xp 00000000 00:00 0 [vdso] ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0 [vsyscall] Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x2b3e10ae83ff in ??? #1 0x2b3e10ae8387 in ??? #2 0x2b3e10ae9a77 in ??? #3 0x2b3e10b2af66 in ??? #4 0x2b3e10b33328 in ??? #5 0xdb1406 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #0 0x2abd1d1453ff in ??? #1 0x2abd1d194b7c in ??? #6 0x1776af9 in __commutator_rpnl_MOD_build_com_nl_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1757 #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #7 0xc0a47a in apply_delta_pulse_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:601 #8 0xc0c58a in __rt_delta_pulse_MOD_apply_delta_pulse at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:198 #9 0xa8e0f7 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #10 0xa8e0f7 in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:172 #11 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #3 0x1776af9 in __commutator_rpnl_MOD_build_com_nl_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1757 #4 0xc0a47a in apply_delta_pulse_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:601 #5 0xc0c58a in __rt_delta_pulse_MOD_apply_delta_pulse at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:198 #6 0xa8e0f7 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa8e0f7 in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:172 #8 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: task 0: Segmentation fault srun: error: merlin-c-007: task 1: Aborted Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rtp-5/H2O-dens-pulse-5.inp.out 2ae08bf90000-2ae08bf9a000 rw-s 00000000 00:00 0 2ae08bfab000-2ae08bfb4000 rw-s 00000000 00:00 0 2ae08bfb4000-2ae08bfe3000 rw-s 00000000 00:00 0 2ae08bfe3000-2ae08bfeb000 rw-s 00000000 00:00 0 2ae08bfeb000-2ae08bff4000 rw-s 00000000 00:00 0 2ae08bff4000-2ae08bffd000 rw-s 00000000 00:00 0 2ae08c000000-2ae08c021000 rw-p 00000000 00:00 0 2ae08c021000-2ae090000000 ---p 00000000 00:00 0 2ae090000000-2ae090200000 rw-p 00000000 00:00 0 2ae090200000-2ae091600000 rw-p 00000000 00:00 0 2ae091600000-2ae091702000 rw-p 00000000 00:00 0 2ae091702000-2ae091b1b000 rw-s 00000000 00:04 3178517 /SYSV00000000 (deleted) 2ae091b1b000-2ae091c4d000 rw-p 00000000 00:00 0 2ae091c4d000-2ae09244f000 rw-p 00000000 00:00 0 2ae09244f000-2ae092551000 rw-p 00000000 00:00 0 2ae092551000-2ae092552000 ---p 00000000 00:00 0 2ae092552000-2ae0937cb000 rw-p 00000000 00:00 0 2ae09389f000-2ae093973000 rw-s 00000000 00:00 0 2ae093973000-2ae093a47000 rw-s 00000000 00:00 0 2ae093a47000-2ae093b1a000 rw-s 00000000 00:00 0 2ae093b1a000-2ae093bee000 rw-s 00000000 00:00 0 2ae093bee000-2ae093cc2000 rw-s 00000000 00:00 0 2ae093cc2000-2ae093cf1000 rw-s 00000000 00:00 0 2ae093cf1000-2ae093d1f000 rw-s 00000000 00:00 0 2ae093df3000-2ae093e43000 rw-s 00000000 00:00 0 2ae093e43000-2ae093f17000 rw-s 00000000 00:00 0 2ae094000000-2ae094276000 rw-p 00000000 00:00 0 2ae094276000-2ae098000000 ---p 00000000 00:00 0 2ae098000000-2ae0a8000000 rw-p 00000000 00:00 0 2ae0a8000000-2ae0a8141000 rw-s 00000000 00:00 0 2ae0a8141000-2ae0a82e8000 rw-s 00000000 00:00 0 2ae0ac000000-2ae0ac021000 rw-p 00000000 00:00 0 2ae0ac021000-2ae0b0000000 ---p 00000000 00:00 0 7ffecdf82000-7ffecdfa9000 rw-p 00000000 00:00 0 7ffecdfa9000-7ffecdfaa000 rw-p 00000000 00:00 0 7ffecdfaa000-7ffecdfb7000 rw-p 00000000 00:00 0 [stack] 7ffecdfe5000-7ffecdfe7000 r-xp 00000000 00:00 0 [vdso] ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0 [vsyscall] Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x2adb3a3133ff in ??? #1 0x2adb3a362b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #0 0x2ae06f3db3ff in ??? #1 0x2ae06f3db387 in ??? #2 0x2ae06f3dca77 in ??? #3 0x2ae06f41df66 in ??? #4 0x2ae06f426328 in ??? #5 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1777bec in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xc0d91c in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc0d91c in __rt_delta_pulse_MOD_apply_delta_pulse at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:172 #6 0x1777bec in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #6 0xa8e0f7 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa8e0f7 in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:172 #7 0xc0d91c in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #8 0xc0d91c in __rt_delta_pulse_MOD_apply_delta_pulse at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:172 #8 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #9 0xa8e0f7 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #10 0xa8e0f7 in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:172 #11 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: task 0: Segmentation fault srun: error: merlin-c-007: task 1: Aborted Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rtp-5/H2O-uks-dens-pulse-3.inp.out SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.1 0.28475366 -17.0167907303 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.1 0.18028606 -17.0818849691 -6.51E-02 3 P_Mix/Diag. 0.40E+00 0.1 0.10201997 -17.1212031291 -3.93E-02 4 P_Mix/Diag. 0.40E+00 0.1 0.06144972 -17.1443220181 -2.31E-02 5 DIIS/Diag. 0.83E-03 0.1 0.03617624 -17.1580362654 -1.37E-02 6 DIIS/Diag. 0.24E-03 0.1 0.00015839 -17.1784269429 -2.04E-02 7 DIIS/Diag. 0.44E-03 0.1 0.00044999 -17.1784266956 2.47E-07 8 DIIS/Diag. 0.13E-03 0.1 0.00002962 -17.1784270313 -3.36E-07 9 DIIS/Diag. 0.96E-05 0.1 0.00000558 -17.1784270464 -1.51E-08 *** SCF run converged in 9 steps *** Electronic density on regular grids: -7.9999859038 0.0000140962 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 0.0000137543 Total charge density g-space grids: 0.0000137543 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.78591980019265 Hartree energy: 17.99882286366118 Exchange-correlation energy: -4.13027925135371 Total energy: -17.17842704644588 Integrated absolute spin density : 0.0000000000 Ideal and single determinant S**2 : 0.000000 0.000000 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.178427046445883 An Electric Delta Kick within periodic condition is applied before running RTP. Its amplitude in atomic unit is: X= -0.47498835E-01 Y= -0.00000000E+00 Z= -0.00000000E+00 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Backtrace for this error: #0 0x2af2dcbc83ff in ??? #1 0x2af2dcc17b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #0 0x2b28886183ff in ??? #1 0x2b2888667b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1777bec in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xc0d91c in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc0d91c in __rt_delta_pulse_MOD_apply_delta_pulse at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:172 #3 0x1777bec in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #6 0xa8e0f7 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa8e0f7 in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:172 #4 0xc0d91c in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc0d91c in __rt_delta_pulse_MOD_apply_delta_pulse at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:172 #8 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #6 0xa8e0f7 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa8e0f7 in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:172 #8 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rtp-5/H2O-uks-dens-pulse-4.inp.out eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF *** WARNING in pw_env_methods.F:738 :: The selected periodicities in the *** *** sections &CELL and &POISSON do not match *** Spin 1 Number of electrons: 4 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Spin 2 Number of electrons: 4 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.1 0.28475366 -17.0167907303 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.1 0.18028606 -17.0818849691 -6.51E-02 3 P_Mix/Diag. 0.40E+00 0.1 0.10201997 -17.1212031291 -3.93E-02 4 P_Mix/Diag. 0.40E+00 0.1 0.06144972 -17.1443220181 -2.31E-02 5 DIIS/Diag. 0.83E-03 0.1 0.03617624 -17.1580362654 -1.37E-02 6 DIIS/Diag. 0.24E-03 0.1 0.00015839 -17.1784269429 -2.04E-02 7 DIIS/Diag. 0.44E-03 0.1 0.00044999 -17.1784266956 2.47E-07 8 DIIS/Diag. 0.13E-03 0.1 0.00002962 -17.1784270313 -3.36E-07 9 DIIS/Diag. 0.96E-05 0.1 0.00000558 -17.1784270464 -1.51E-08 *** SCF run converged in 9 steps *** Electronic density on regular grids: -7.9999859038 0.0000140962 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 0.0000137543 Total charge density g-space grids: 0.0000137543 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.78591980019264 Hartree energy: 17.99882286366119 Exchange-correlation energy: -4.13027925135371 Total energy: -17.17842704644588 Integrated absolute spin density : 0.0000000000 Ideal and single determinant S**2 : 0.000000 0.000000 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.178427046445883 A Magnetic Delta Kick is applied before running RTP. Its amplitude in atomic unit is: X= -0.23749418E-01 Y= -0.00000000E+00 Z= -0.00000000E+00 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b1a871113ff in ??? #1 0x2b1a87160b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1776af9 in __commutator_rpnl_MOD_build_com_nl_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1757 #4 0xc0a47a in apply_delta_pulse_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:601 #5 0xc0c58a in __rt_delta_pulse_MOD_apply_delta_pulse at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:198 #6 0xa8e0f7 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa8e0f7 in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:172 #8 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: task 0: Segmentation fault Timed out after 400.82397907902487 seconds. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rtp-5/H2O-uks-dens-pulse-5.inp.out SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.1 0.28475366 -17.0167907303 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.1 0.18028606 -17.0818849691 -6.51E-02 3 P_Mix/Diag. 0.40E+00 0.1 0.10201997 -17.1212031291 -3.93E-02 4 P_Mix/Diag. 0.40E+00 0.1 0.06144972 -17.1443220181 -2.31E-02 5 DIIS/Diag. 0.83E-03 0.1 0.03617624 -17.1580362654 -1.37E-02 6 DIIS/Diag. 0.24E-03 0.1 0.00015839 -17.1784269429 -2.04E-02 7 DIIS/Diag. 0.44E-03 0.1 0.00044999 -17.1784266956 2.47E-07 8 DIIS/Diag. 0.13E-03 0.1 0.00002962 -17.1784270313 -3.36E-07 9 DIIS/Diag. 0.96E-05 0.1 0.00000558 -17.1784270464 -1.51E-08 *** SCF run converged in 9 steps *** Electronic density on regular grids: -7.9999859038 0.0000140962 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 0.0000137543 Total charge density g-space grids: 0.0000137543 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.78591980019265 Hartree energy: 17.99882286366118 Exchange-correlation energy: -4.13027925135371 Total energy: -17.17842704644588 Integrated absolute spin density : 0.0000000000 Ideal and single determinant S**2 : 0.000000 0.000000 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.178427046445883 An Electric Delta Kick within periodic condition is applied before running RTP. Its amplitude in atomic unit is: X= -0.47498835E-01 Y= -0.00000000E+00 Z= -0.00000000E+00 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b62c39133ff in ??? #1 0x2b62c3962b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1777bec in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xc0d91c in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc0d91c in __rt_delta_pulse_MOD_apply_delta_pulse at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:172 #6 0xa8e0f7 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa8e0f7 in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:172 #8 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #0 0x2b3964fda3ff in ??? #1 0x2b3965029b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1777bec in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xc0d91c in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc0d91c in __rt_delta_pulse_MOD_apply_delta_pulse at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:172 #6 0xa8e0f7 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa8e0f7 in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:172 #8 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rtp-5/H2O-charged-dens-pulse-3.inp.out Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.1 0.49997850 -16.2201360971 -1.62E+01 2 P_Mix/Diag. 0.40E+00 0.1 0.29998710 -16.4742125742 -2.54E-01 3 P_Mix/Diag. 0.40E+00 0.1 0.17999226 -16.6095620088 -1.35E-01 4 P_Mix/Diag. 0.40E+00 0.1 0.10799536 -16.6900990102 -8.05E-02 5 P_Mix/Diag. 0.40E+00 0.1 0.06479721 -16.7383566579 -4.83E-02 6 DIIS/Diag. 0.38E-02 0.1 0.03887833 -16.7673261694 -2.90E-02 7 DIIS/Diag. 0.46E-03 0.1 0.00031082 -16.8108768155 -4.36E-02 8 DIIS/Diag. 0.40E-03 0.1 0.00024636 -16.8108769512 -1.36E-07 9 DIIS/Diag. 0.98E-04 0.1 0.00002604 -16.8108770632 -1.12E-07 10 DIIS/Diag. 0.42E-04 0.1 0.00003338 -16.8108770687 -5.56E-09 11 DIIS/Diag. 0.38E-05 0.1 0.00000416 -16.8108770701 -1.33E-09 *** SCF run converged in 11 steps *** Electronic density on regular grids: -6.9999942368 0.0000057632 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 1.0000054213 Total charge density g-space grids: 1.0000054213 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.37109849244541 Hartree energy: 18.41599012284770 Exchange-correlation energy: -3.76507522641911 Total energy: -16.81087707007200 Integrated absolute spin density : 1.0666441769 Ideal and single determinant S**2 : 0.750000 0.752420 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -16.810877070072003 An Electric Delta Kick within periodic condition is applied before running RTP. Its amplitude in atomic unit is: X= -0.47498835E-01 Y= -0.00000000E+00 Z= -0.00000000E+00 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2ba743fa63ff in ??? #1 0x2ba743ff5b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1777bec in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xc0d91c in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc0d91c in __rt_delta_pulse_MOD_apply_delta_pulse at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:172 #6 0xa8e0f7 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa8e0f7 in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:172 #8 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #0 0x2b6c7e8f93ff in ??? #1 0x2b6c7e948b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1777bec in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xc0d91c in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc0d91c in __rt_delta_pulse_MOD_apply_delta_pulse at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:172 #6 0xa8e0f7 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa8e0f7 in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:172 #8 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rtp-5/H2O-charged-dens-pulse-4.inp.out Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.1 0.49997850 -16.2201360971 -1.62E+01 2 P_Mix/Diag. 0.40E+00 0.1 0.29998710 -16.4742125742 -2.54E-01 3 P_Mix/Diag. 0.40E+00 0.1 0.17999226 -16.6095620088 -1.35E-01 4 P_Mix/Diag. 0.40E+00 0.1 0.10799536 -16.6900990102 -8.05E-02 5 P_Mix/Diag. 0.40E+00 0.1 0.06479721 -16.7383566579 -4.83E-02 6 DIIS/Diag. 0.38E-02 0.1 0.03887833 -16.7673261694 -2.90E-02 7 DIIS/Diag. 0.46E-03 0.1 0.00031082 -16.8108768155 -4.36E-02 8 DIIS/Diag. 0.40E-03 0.1 0.00024636 -16.8108769512 -1.36E-07 9 DIIS/Diag. 0.98E-04 0.1 0.00002604 -16.8108770632 -1.12E-07 10 DIIS/Diag. 0.42E-04 0.1 0.00003338 -16.8108770687 -5.56E-09 11 DIIS/Diag. 0.38E-05 0.1 0.00000416 -16.8108770701 -1.33E-09 *** SCF run converged in 11 steps *** Electronic density on regular grids: -6.9999942368 0.0000057632 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 1.0000054213 Total charge density g-space grids: 1.0000054213 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.37109849244540 Hartree energy: 18.41599012284770 Exchange-correlation energy: -3.76507522641911 Total energy: -16.81087707007201 Integrated absolute spin density : 1.0666441769 Ideal and single determinant S**2 : 0.750000 0.752420 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -16.810877070072010 A Magnetic Delta Kick is applied before running RTP. Its amplitude in atomic unit is: X= -0.23749418E-01 Y= -0.00000000E+00 Z= -0.00000000E+00 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2af4a3ce13ff in ??? #1 0x2af4a3d30b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1776af9 in __commutator_rpnl_MOD_build_com_nl_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1757 #4 0xc0a47a in apply_delta_pulse_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:601 #5 0xc0c58a in __rt_delta_pulse_MOD_apply_delta_pulse at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:198 #6 0xa8e0f7 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa8e0f7 in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:172 #8 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #0 0x2af9769253ff in ??? #1 0x2af976974b7c in ??? #2 0xdb1406 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x1776af9 in __commutator_rpnl_MOD_build_com_nl_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1757 #4 0xc0a47a in apply_delta_pulse_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:601 #5 0xc0c58a in __rt_delta_pulse_MOD_apply_delta_pulse at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:198 #6 0xa8e0f7 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa8e0f7 in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:172 #8 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-rtp-5/H2O-charged-dens-pulse-5.inp.out Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.1 0.49997850 -16.2201360971 -1.62E+01 2 P_Mix/Diag. 0.40E+00 0.1 0.29998710 -16.4742125742 -2.54E-01 3 P_Mix/Diag. 0.40E+00 0.1 0.17999226 -16.6095620088 -1.35E-01 4 P_Mix/Diag. 0.40E+00 0.1 0.10799536 -16.6900990102 -8.05E-02 5 P_Mix/Diag. 0.40E+00 0.1 0.06479721 -16.7383566579 -4.83E-02 6 DIIS/Diag. 0.38E-02 0.1 0.03887833 -16.7673261694 -2.90E-02 7 DIIS/Diag. 0.46E-03 0.1 0.00031082 -16.8108768155 -4.36E-02 8 DIIS/Diag. 0.40E-03 0.1 0.00024636 -16.8108769512 -1.36E-07 9 DIIS/Diag. 0.98E-04 0.1 0.00002604 -16.8108770632 -1.12E-07 10 DIIS/Diag. 0.42E-04 0.1 0.00003338 -16.8108770687 -5.56E-09 11 DIIS/Diag. 0.38E-05 0.1 0.00000416 -16.8108770701 -1.33E-09 *** SCF run converged in 11 steps *** Electronic density on regular grids: -6.9999942368 0.0000057632 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 1.0000054213 Total charge density g-space grids: 1.0000054213 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.37109849244540 Hartree energy: 18.41599012284770 Exchange-correlation energy: -3.76507522641911 Total energy: -16.81087707007201 Integrated absolute spin density : 1.0666441769 Ideal and single determinant S**2 : 0.750000 0.752420 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -16.810877070072010 An Electric Delta Kick within periodic condition is applied before running RTP. Its amplitude in atomic unit is: X= -0.47498835E-01 Y= -0.00000000E+00 Z= -0.00000000E+00 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b3f7b4c33ff in ??? #1 0x2b3f7b512b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1777bec in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xc0d91c in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc0d91c in __rt_delta_pulse_MOD_apply_delta_pulse at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:172 #6 0xa8e0f7 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa8e0f7 in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:172 #0 0x2af1790823ff in ??? #1 0x2af1790d1b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #8 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #3 0x1777bec in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xc0d91c in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc0d91c in __rt_delta_pulse_MOD_apply_delta_pulse at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:172 #6 0xa8e0f7 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa8e0f7 in __rt_propagation_MOD_rt_prop_setup at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:172 #8 0x8f9a0d in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:382 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-hfx-ri-2/CH-hfx-ri-rho.inp.out 7 DIIS/Diag. 0.46E-02 0.1 0.00495374 -38.2602094929 -2.30E-04 8 DIIS/Diag. 0.64E-03 0.1 0.00040809 -38.2602503518 -4.09E-05 9 DIIS/Diag. 0.40E-03 0.1 0.00036782 -38.2602510432 -6.91E-07 10 DIIS/Diag. 0.27E-03 0.2 0.00050211 -38.2602513952 -3.52E-07 11 DIIS/Diag. 0.34E-04 0.2 0.00005280 -38.2602516278 -2.33E-07 12 DIIS/Diag. 0.14E-04 0.1 0.00003304 -38.2602516326 -4.77E-09 13 DIIS/Diag. 0.11E-05 0.1 0.00000136 -38.2602516334 -8.21E-10 14 DIIS/Diag. 0.50E-06 0.2 0.00000047 -38.2602516334 -3.36E-12 15 DIIS/Diag. 0.50E-06 0.2 0.00000017 -38.2602516334 -7.60E-13 16 DIIS/Diag. 0.50E-06 0.2 0.00000008 -38.2602516334 -2.42E-13 17 DIIS/Diag. 0.50E-06 0.2 0.00000005 -38.2602516334 -8.53E-14 18 DIIS/Diag. 0.50E-06 0.2 0.00000014 -38.2602516334 -2.84E-14 19 DIIS/Diag. 0.50E-06 0.1 0.00000010 -38.2602516334 -1.71E-13 20 DIIS/Diag. 0.50E-06 0.1 0.00000008 -38.2602516334 -1.49E-13 Leaving inner SCF loop after reaching 20 steps. Electronic density on regular grids: -5.2326226908 1.7673773092 Core density on regular grids: 7.0000000000 -0.0000000000 Hard and soft densities (Lebedev): -8.7400426754 -6.9726653373 Total Rho_soft + Rho1_hard - Rho1_soft -7.0000000289 Total charge density (r-space): -0.0000000289 Total Rho_soft + Rho0_soft (g-space): -0.0000009234 Overlap energy of the core charge distribution: 0.00000003722945 Self energy of the core charge distribution: -30.52322057792060 Core Hamiltonian energy: -7.29186190888691 Hartree energy: 13.07459810101473 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -5.40063616564567 GAPW| Exc from hard and soft atomic rho1: 0.00000000000000 GAPW| local Eh = 1 center integrals: -8.11913111922152 Total energy: -38.26025163343053 *** WARNING in qs_scf.F:602 :: SCF run NOT converged *** Integrated absolute spin density : 1.0665337047 Ideal and single determinant S**2 : 0.750000 0.756588 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 C 1 3.602276 2.525341 -0.127617 1.076935 2 H 2 0.397724 0.474659 0.127617 -0.076935 # Total charge and spin 4.000000 3.000000 -0.000000 1.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 C 1 6.000 3.742 2.720 1.022 -0.462 2 H 2 1.000 0.257 0.279 -0.022 0.465 Total Charge 0.003 !-----------------------------------------------------------------------------! Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2ba5f4be63ff in ??? #1 0x2ba5f4c35b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce5723 in __qs_core_hamiltonian_MOD_build_core_hamiltonian_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_core_hamiltonian.F:364 #6 0x19faffe in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #7 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #8 0xa9411d in cp_eval_at_ at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/gopt_f77_methods.F:144 #9 0x9e201a in __bfgs_optimizer_MOD_geoopt_bfgs at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/bfgs_optimizer.F:287 #10 0x9a1ef3 in __geo_opt_MOD_cp_geo_opt at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/geo_opt.F:91 #11 0x8f951e in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:365 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: task 0: Segmentation fault Timed out after 400.848629154003 seconds. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-hfx-ri-2/CH-hfx-ri-mo.inp.out 7 OT CG 0.32E+00 0.2 0.02435039 -38.1584116640 -2.53E-01 8 OT LS 0.10E+01 0.1 -38.1757244757 9 OT CG 0.10E+01 0.1 0.02584005 -38.1923314481 -3.39E-02 10 OT LS 0.12E+01 0.1 -38.2369572412 11 OT CG 0.12E+01 0.1 0.02480312 -38.2353441413 -4.30E-02 12 OT LS 0.44E+00 0.1 -38.2152630236 13 OT CG 0.44E+00 0.1 0.02079910 -38.2454714501 -1.01E-02 14 OT LS 0.46E+00 0.1 -38.2565502005 15 OT CG 0.46E+00 0.1 0.00743133 -38.2565741104 -1.11E-02 16 OT LS 0.10E+01 0.1 -38.2587692805 17 OT CG 0.10E+01 0.1 0.00412097 -38.2597112887 -3.14E-03 18 OT LS 0.66E+00 0.1 -38.2601496818 19 OT CG 0.66E+00 0.2 0.00234161 -38.2603335566 -6.22E-04 20 OT LS 0.61E+00 0.1 -38.2605211278 Leaving inner SCF loop after reaching 20 steps. Electronic density on regular grids: -5.2320179680 1.7679820320 Core density on regular grids: 7.0000000000 -0.0000000000 Hard and soft densities (Lebedev): -8.7387796476 -6.9707975867 Total Rho_soft + Rho1_hard - Rho1_soft -7.0000000289 Total charge density (r-space): -0.0000000289 Total Rho_soft + Rho0_soft (g-space): -0.0000009234 Overlap energy of the core charge distribution: 0.00000003722945 Self energy of the core charge distribution: -30.52322057792060 Core Hamiltonian energy: -7.27843128876564 Hartree energy: 13.06122686880091 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -5.40495714684352 GAPW| Exc from hard and soft atomic rho1: 0.00000000000000 GAPW| local Eh = 1 center integrals: -8.11513902032679 Total energy: -38.26052112782619 *** WARNING in qs_scf.F:602 :: SCF run NOT converged *** Integrated absolute spin density : 1.1741985307 Ideal and single determinant S**2 : 0.750000 0.796843 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 C 1 3.609636 2.527103 -0.136738 1.082533 2 H 2 0.390364 0.472897 0.136738 -0.082533 # Total charge and spin 4.000000 3.000000 -0.000000 1.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 C 1 6.000 3.744 2.721 1.023 -0.465 2 H 2 1.000 0.255 0.277 -0.023 0.468 Total Charge 0.003 !-----------------------------------------------------------------------------! Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2afe5b03e3ff in ??? #1 0x2afe5b08db7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce5723 in __qs_core_hamiltonian_MOD_build_core_hamiltonian_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_core_hamiltonian.F:364 #6 0x19faffe in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #7 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #8 0xa9411d in cp_eval_at_ at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/gopt_f77_methods.F:144 #9 0x9e201a in __bfgs_optimizer_MOD_geoopt_bfgs at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/bfgs_optimizer.F:287 #10 0x9a1ef3 in __geo_opt_MOD_cp_geo_opt at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/geo_opt.F:91 #11 0x8f951e in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:365 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: task 0: Segmentation fault Timed out after 400.77545869199093 seconds. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-hfx-ri-2/Ne-hfx-pbc-metric-rho.inp.out Total energy: -636.62894325610660 *** WARNING in qs_scf.F:602 :: SCF run NOT converged *** !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Ne 1 9.999957 0.000043 2 Ne 1 9.999790 0.000210 3 Ne 1 10.000262 -0.000262 4 Ne 1 9.999949 0.000051 5 Ne 1 10.000042 -0.000042 # Total charge 50.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Ne 1 10.000 10.000 0.000 2 Ne 1 10.000 10.000 -0.000 3 Ne 1 10.000 9.998 0.002 4 Ne 1 10.000 10.003 -0.003 5 Ne 1 10.000 10.000 0.000 Total Charge -0.001 !-----------------------------------------------------------------------------! Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2aea82e3e3ff in ??? #1 0x2aea82e8db7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce5723 in __qs_core_hamiltonian_MOD_build_core_hamiltonian_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_core_hamiltonian.F:364 #6 0x19faffe in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #7 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #8 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #9 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #10 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #11 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #14 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #15 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #0 0x2b233fd113ff in ??? #1 0x2b233fd60b7c in ??? #2 0xdb1406 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce5723 in __qs_core_hamiltonian_MOD_build_core_hamiltonian_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_core_hamiltonian.F:364 #6 0x19faffe in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #7 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #8 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #9 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #10 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #11 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #14 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #15 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-hfx-ri-2/Ne-hfx-pbc-metric-mo.inp.out Total energy: -635.42144854029186 *** WARNING in qs_scf.F:602 :: SCF run NOT converged *** !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Ne 1 9.999959 0.000041 2 Ne 1 9.999815 0.000185 3 Ne 1 10.000203 -0.000203 4 Ne 1 9.999984 0.000016 5 Ne 1 10.000040 -0.000040 # Total charge 50.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Ne 1 10.000 10.000 0.000 2 Ne 1 10.000 10.000 -0.000 3 Ne 1 10.000 9.999 0.001 4 Ne 1 10.000 10.002 -0.002 5 Ne 1 10.000 10.000 0.000 Total Charge -0.001 !-----------------------------------------------------------------------------! Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b10e9ddf3ff in ??? #1 0x2b10e9e2eb7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce5723 in __qs_core_hamiltonian_MOD_build_core_hamiltonian_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_core_hamiltonian.F:364 #6 0x19faffe in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #7 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #8 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #9 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #10 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #11 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #14 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #15 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #0 0x2b10ab0ea3ff in ??? #1 0x2b10ab139b7c in ??? #2 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x190c326 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce5723 in __qs_core_hamiltonian_MOD_build_core_hamiltonian_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_core_hamiltonian.F:364 #6 0x19faffe in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #7 0x1632fa8 in __force_env_methods_MOD_force_env_calc_energy_force at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_methods.F:256 #8 0xa8ac7a in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #9 0xa8bcf8 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #10 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #11 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #14 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #15 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: tasks 0-1: Segmentation fault Runtime failure with code 139. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-23_21-17-30/QS/regtest-hfx-ri-2/H2O-hfx-stress-identity.inp.out 2ba17b6ea000-2ba17b7eb000 rw-s 00000000 00:00 0 2ba17b7eb000-2ba17b82b000 rw-s 00000000 00:00 0 2ba17c000000-2ba17c025000 rw-p 00000000 00:00 0 2ba17c025000-2ba17c029000 rw-p 00000000 00:00 0 2ba17c029000-2ba17c02b000 rw-p 00000000 00:00 0 2ba17c02b000-2ba17c052000 rw-p 00000000 00:00 0 2ba17c052000-2ba17c099000 rw-p 00000000 00:00 0 2ba17c099000-2ba17c0b4000 rw-p 00000000 00:00 0 2ba17c0b4000-2ba17c0c5000 rw-p 00000000 00:00 0 2ba17c0c5000-2ba17c131000 rw-p 00000000 00:00 0 2ba17c131000-2ba17c179000 rw-p 00000000 00:00 0 2ba17c179000-2ba17c17e000 rw-p 00000000 00:00 0 2ba17c17e000-2ba17c1a2000 rw-p 00000000 00:00 0 2ba17c1a2000-2ba17c1f3000 rw-p 00000000 00:00 0 2ba17c1f3000-2ba17c258000 rw-p 00000000 00:00 0 2ba17c258000-2ba17c277000 rw-p 00000000 00:00 0 2ba17c277000-2ba17c285000 rw-p 00000000 00:00 0 2ba17c285000-2ba17c28f000 rw-p 00000000 00:00 0 2ba17c28f000-2ba17c2ad000 rw-p 00000000 00:00 0 2ba17c2ad000-2ba17c30e000 rw-p 00000000 00:00 0 2ba17c30e000-2ba17c346000 rw-p 00000000 00:00 0 2ba17c346000-2ba17c34f000 rw-p 00000000 00:00 0 2ba17c34f000-2ba17c35d000 rw-p 00000000 00:00 0 2ba17c35d000-2ba17c388000 rw-p 00000000 00:00 0 2ba17c388000-2ba17c38b000 rw-p 00000000 00:00 0 2ba17c38b000-2ba17c487000 rw-p 00000000 00:00 0 2ba17c487000-2ba17c513000 rw-p 00000000 00:00 0 2ba17c513000-2ba17c527000 rw-p 00000000 00:00 0 2ba17c527000-2ba17c56a000 rw-p 00000000 00:00 0 2ba17c56a000-2ba180000000 ---p 00000000 00:00 0 2ba180000000-2ba190000000 rw-p 00000000 00:00 0 2ba190000000-2ba190021000 rw-p 00000000 00:00 0 2ba190021000-2ba194000000 ---p 00000000 00:00 0 7ffcabaa1000-7ffcabb18000 rw-p 00000000 00:00 0 7ffcabb18000-7ffcabb19000 rw-p 00000000 00:00 0 7ffcabb19000-7ffcabb26000 rw-p 00000000 00:00 0 [stack] 7ffcabbd1000-7ffcabbd3000 r-xp 00000000 00:00 0 [vdso] ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0 [vsyscall] Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x2ba154b223ff in ??? #1 0x2ba154b22387 in ??? #2 0x2ba154b23a77 in ??? #3 0x2ba154b64f66 in ??? #4 0x2ba154b6d328 in ??? #5 0xdb13ea in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #6 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #7 0xe9effe in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #8 0x16a1938 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #9 0x17da2d2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #10 0x17da2d2 in __f77_interface_MOD_destroy_force_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:965 #11 0x8f7fff in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:436 #12 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #15 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #16 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #0 0x2ada19fd13ff in ??? #1 0x2ada1a020b7c in ??? #2 0xdb1406 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x190c2ce in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xe9effe in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a1938 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17da2d2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17da2d2 in __f77_interface_MOD_destroy_force_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:965 #8 0x8f7fff in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:436 #9 0x8fc858 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8ffdde in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8ffdde in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #12 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #13 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-007: task 0: Segmentation fault srun: error: merlin-c-007: task 1: Aborted Runtime failure with code 139. ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=402.40, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=16.99, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=13.61, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=9.96, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=7.94, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.88, yerr=0.0 ----------------------------- Slow Tests ------------------------------- Duration threshold (2x 95th %ile): 19.91 sec Found 6 slow tests (8 suppressed): QS/regtest-debug-2/h2o_admm_gapw.inp ( 400.84 sec) QS/regtest-debug-1/h2o_gapw_xc.inp ( 400.88 sec) QS/regtest-gpw-4/H2O-gapw.inp ( 402.40 sec) QS/regtest-rtp-5/H2O-uks-dens-pulse-4.inp ( 400.82 sec) QS/regtest-hfx-ri-2/CH-hfx-ri-rho.inp ( 400.85 sec) QS/regtest-hfx-ri-2/CH-hfx-ri-mo.inp ( 400.78 sec) ------------------------------- Summary -------------------------------- Number of FAILED tests 55 Number of WRONG tests 0 Number of CORRECT tests 1794 Total number of tests 1849 Summary: correct: 1794 / 1849; failed: 55; 15min Status: FAILED *************************** Testing ended ****************************** Finished batch job rt-Linux-gnu-x86_64-latest-mpich-psmp with the job id 10022064 (merlin) on cluster merlin6 after 1452 seconds at Fri Jun 23 21:32:00 CEST 2023