CP2K update check started on merlin-l-001.psi.ch at 2023-06-24 08:53:28+02:00 for rt-Linux-gnu-x86_64-latest-mpich-psmp From https://github.com/cp2k/cp2k 08caac2dc..6ce5ab86b master -> origin/master Fetching submodule exts/dbcsr Fetching submodule exts/dbcsr/tools/build_utils/fypp Fetching submodule tools/prettify/fprettify Updating 08caac2dc..6ce5ab86b Fast-forward src/common/cp_linked_list.fypp | 8 +- src/cp_eri_mme_interface.F | 10 +- src/cp_realspace_grid_init.F | 6 - src/dgemm_counter_types.F | 10 +- src/ewald_pw_methods.F | 8 +- src/fm/cp_linked_list_fm.F | 3 +- src/group_dist_types.F | 2 +- src/input/cp_linked_list_input.F | 3 +- src/input/cp_output_handling.F | 14 +- src/input/cp_parser_buffer_types.F | 18 +- src/input/cp_parser_ilist_types.F | 13 +- src/input/cp_parser_inpp_types.F | 23 +-- src/input/cp_parser_status_types.F | 21 +- src/input/cp_parser_types.F | 51 ++--- src/input/input_enumeration_types.F | 8 +- src/input/input_keyword_types.F | 24 +-- src/input/input_section_types.F | 28 +-- src/input/input_val_types.F | 28 +-- src/metadyn_tools/graph_utils.F | 8 +- src/motion/averages_types.F | 49 ++--- src/motion/cell_opt_types.F | 14 +- src/motion/cp_lbfgs_optimizer_gopt.F | 22 +- src/motion/dimer_types.F | 35 ++-- src/motion/gopt_f_types.F | 30 +-- src/motion/gopt_param_types.F | 26 +-- src/motion/helium_types.F | 337 ++++++++++++++++--------------- src/motion/mc/mc_environment_types.F | 12 +- src/motion/mc/mc_move_control.F | 71 ------- src/motion/mc/mc_types.F | 218 ++++++++++---------- src/motion/md_ener_types.F | 56 +++-- src/motion/md_environment_types.F | 15 +- src/motion/neb_types.F | 51 ++--- src/motion/pint_types.F | 147 +++++++------- src/motion/reftraj_types.F | 54 ++--- src/motion/thermal_region_types.F | 23 +-- src/motion/thermostat/barostat_types.F | 10 +- src/motion/thermostat/thermostat_types.F | 60 ++---- src/pw/cp_linked_list_pw.F | 4 +- src/pw/cube_utils.F | 22 +- src/pw/dct.F | 10 +- src/pw/dg_rho0_types.F | 21 +- src/pw/dg_types.F | 18 +- src/pw/dielectric_types.F | 49 ++--- src/pw/dirichlet_bc_types.F | 40 ++-- src/pw/ps_implicit_types.F | 39 ++-- src/pw/ps_wavelet_types.F | 14 +- src/pw/pw_grid_types.F | 95 ++++----- src/pw/pw_poisson_types.F | 126 +++++------- src/pw/pw_pool_types.F | 12 +- src/pw/pw_spline_utils.F | 10 +- src/pw/realspace_grid_types.F | 76 +++---- src/subsys/subsys_list.fypp | 8 +- src/swarm/glbopt_master.F | 6 +- src/swarm/glbopt_worker.F | 26 +-- src/swarm/swarm_master.F | 2 +- src/swarm/swarm_message.F | 2 +- src/tmc/tmc_analysis.F | 14 +- src/tmc/tmc_analysis_types.F | 155 +++++--------- src/tmc/tmc_messages.F | 2 +- src/tmc/tmc_move_types.F | 4 +- src/tmc/tmc_tree_types.F | 54 ++--- src/tmc/tmc_types.F | 185 +++++++---------- src/xc/cp_linked_list_xc_deriv.F | 3 +- src/xc/xc_derivative_set_types.F | 6 +- src/xc/xc_derivative_types.F | 2 +- tools/conventions/conventions.supp | 150 +------------- 66 files changed, 1095 insertions(+), 1576 deletions(-) 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: 6ce5ab86b496a1769533cd9823b6b6778b4415ba CommitTime: 2023-06-24 08:50:48 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Some fixes # CommitSHA: 58312cb85c9e0eb39827ce5d7764cf2c09af6372 CommitTime: 2023-06-24 08:50:48 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Some fixes # CommitSHA: c00ca7e9415023c202d1cbc269c98d6920e59c9e CommitTime: 2023-06-24 08:50:48 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Add default initializers to linked lists # CommitSHA: 80ba73a8b405766769cf13c2f22e5210da865670 CommitTime: 2023-06-24 08:50:48 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Finish with motion package # CommitSHA: f657b0dbdb20c9931da9a288c842a6fd41cba0b8 CommitTime: 2023-06-24 08:50:48 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Continue with cell_opt_types, gopt_f_types, gopt_param_types, helium_types # CommitSHA: e0c8a434d6462a37212d41f94486fd8af6a176cd CommitTime: 2023-06-24 08:50:48 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Add initializers in motion/thermostat and motion/mc # CommitSHA: b99a7dd2a61a0e7b2b421edf9cf510929b73dadd CommitTime: 2023-06-24 08:50:48 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Add default initializers in tmc, swarm # CommitSHA: a9894c051b8fabe256f1164e2a10e7de6ba62baa CommitTime: 2023-06-24 08:50:48 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Add default initializers in input package # CommitSHA: 4b88f95544903b0b3eb70edb627c5ddcf8e73fa1 CommitTime: 2023-06-24 08:50:48 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Add default initializers in PW package # CommitSHA: 3e3c83cda8f8ccd04bbfd7dccb534a03265a2665 CommitTime: 2023-06-24 08:50:48 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Remove never used component of dg_type # CommitSHA: 78db01d90514e6d80968425793635da777729773 CommitTime: 2023-06-24 08:50:48 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Remove never used component of dg_type # CommitSHA: 6f4b1332ab43638d03dfa85e5c5bc756cc3329d0 CommitTime: 2023-06-24 08:50:48 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Add initializers in dg, dct # CommitSHA: 810d25098e1e08f5342a5ec07ac7be64e412b3bc CommitTime: 2023-06-24 08:50:48 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Add initializers in pw_grid_types # CommitSHA: fdd556a253fadd1e1e6d7a0a7fe3b7b4c12295af CommitTime: 2023-06-24 08:50:48 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Add initializers in realspace_grid_types # CommitSHA: 8e79dd0f64d3ac283a36476d08d7c99da8910083 CommitTime: 2023-06-24 08:50:48 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Add initializers in xc_derivative_types # CommitSHA: 8bed8263df9e13802255d5f299c3d22239868cdf CommitTime: 2023-06-24 08:50:48 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Add initializers in subsys_list.fypp # CP2K source was changed CommitSHA: 6ce5ab86b496a1769533cd9823b6b6778b4415ba CommitDate: 2023-06-24 CommitTime: 08:50:48 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 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 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 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 0.00 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 10022473 (merlin) on cluster merlin6 at Sat Jun 24 08:53:53 CEST 2023 44 tasks with 1 tasks per core and 2 threads per task have been allocated on 1 nodes Node list: merlin-c-023 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 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 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 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 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 1.00 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 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 1.00 seconds. ==================== Installing spla ==================== SpLA-1.5.5 is already installed, skipping it. Step spla took 0.00 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: 6ce5ab86b496a1769533cd9823b6b6778b4415ba 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: 2023-06-24 08:50:48 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Some fixes ------------------------- 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 1543909 1543909 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 1543909 1543909 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 587 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 => (0x00007ffe17be9000) libz.so.1 => /usr/lib64/libz.so.1 (0x00002b7fa88ab000) libdl.so.2 => /usr/lib64/libdl.so.2 (0x00002b7fa8ac1000) libstdc++.so.6 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.3.0/lib64/libstdc++.so.6 (0x00002b7fa8cc5000) libmpifort.so.12 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-4.0.3/lib/libmpifort.so.12 (0x00002b7fa86ad000) libmpi.so.12 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-4.0.3/lib/libmpi.so.12 (0x00002b7fa8eea000) libgfortran.so.5 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.3.0/lib64/libgfortran.so.5 (0x00002b7fab685000) libm.so.6 => /usr/lib64/libm.so.6 (0x00002b7fab952000) libgomp.so.1 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.3.0/lib64/libgomp.so.1 (0x00002b7fa87a1000) libgcc_s.so.1 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.3.0/lib64/libgcc_s.so.1 (0x00002b7fa87ea000) libquadmath.so.0 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.3.0/lib64/libquadmath.so.0 (0x00002b7fa880b000) libpthread.so.0 => /usr/lib64/libpthread.so.0 (0x00002b7fabc54000) libc.so.6 => /usr/lib64/libc.so.6 (0x00002b7fabe70000) /lib64/ld-linux-x86-64.so.2 (0x00002b7fa8687000) libhwloc.so.5 => /usr/lib64/libhwloc.so.5 (0x00002b7fac23e000) libucp.so.0 => /usr/lib64/libucp.so.0 (0x00002b7fac47b000) libucs.so.0 => /usr/lib64/libucs.so.0 (0x00002b7fac73d000) libxpmem.so.0 => /usr/lib64/libxpmem.so.0 (0x00002b7facabe000) libpciaccess.so.0 => /usr/lib64/libpciaccess.so.0 (0x00002b7faccc1000) librt.so.1 => /usr/lib64/librt.so.1 (0x00002b7facecb000) libnuma.so.1 => /usr/lib64/libnuma.so.1 (0x00002b7fad0d3000) libltdl.so.7 => /usr/lib64/libltdl.so.7 (0x00002b7fad2df000) libuct.so.0 => /usr/lib64/libuct.so.0 (0x00002b7fad4e9000) libucm.so.0 => /usr/lib64/libucm.so.0 (0x00002b7fad721000) ------------------------------------------------------------------------ *************************** 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-2023-06-24_09-03-41 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-2023-06-24_09-03-41/QS/regtest-wfn-restart H2O-wfn-restart-check.inp -17.15216015 OK ( 0.25 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-wfn-restart (1 of 343) done in 0.25 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 0.98 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/UNIT/memory_utilities_unittest (2 of 343) done in 0.98 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/UNIT/dbt_tas_unittest dbt_tas_unittest - OK ( 3.38 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/UNIT/dbt_tas_unittest (3 of 343) done in 3.38 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 3.52 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/UNIT/parallel_rng_types_unittest (4 of 343) done in 3.52 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/UNIT/grid_unittest grid_unittest - OK ( 3.73 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/UNIT/grid_unittest (5 of 343) done in 3.73 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 4.06 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/UNIT/libcp2k_unittest (6 of 343) done in 4.06 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/UNIT/dbt_unittest dbt_unittest - OK ( 5.64 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/UNIT/dbt_unittest (7 of 343) done in 5.64 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-double-hybrid-stress-numer-meta H2O_tpss_mp2_numer.inp 25.48475769 OK ( 2.64 sec) CH3_tpss_mp2_numer.inp -1.978803939 OK ( 4.00 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-double-hybrid-stress-numer-meta (8 of 343) done in 6.64 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-double-hybrid-stress-numer-laplace H2O_br89_mp2_numer.inp 25.54239949 OK ( 3.46 sec) CH3_br89_mp2_numer.inp -2.036081344 OK ( 4.60 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-double-hybrid-stress-numer-laplace (9 of 343) done in 8.07 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-double-hybrid-stress-meta H2O_tpss_mp2_an.inp 25.48691942 OK ( 2.39 sec) CH3_tpss_mp2_an.inp -2.548305507 OK ( 4.07 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-double-hybrid-stress-meta (10 of 343) done in 6.46 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp -0.5900565568 OK ( 2.09 sec) CH3_pbe_mp2_an.inp -2.463590863 OK ( 3.37 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-double-hybrid-stress-numer (11 of 343) done in 5.46 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-double-hybrid-grad-laplace H2O_br89_mp2.inp -17.15257682 OK ( 5.90 sec) CH_br89_mp2.inp -6.993666589 OK ( 11.76 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-double-hybrid-grad-laplace (12 of 343) done in 17.66 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-double-hybrid-grad-numer-meta H2O_tpss_mp2.inp -17.15988541 OK ( 7.30 sec) CH_tpss_mp2.inp -7.570243534 OK ( 11.53 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-double-hybrid-grad-numer-meta (13 of 343) done in 18.83 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp 12.1337938 OK ( 8.98 sec) CH_grad_admm_numerical.inp -12.59615 OK ( 8.46 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-admm-stress-numer (14 of 343) done in 17.44 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-double-hybrid-grad-meta H2O_tpss_mp2.inp -17.1599027 OK ( 6.67 sec) CH_tpss_mp2.inp -7.008734724 OK ( 11.42 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-double-hybrid-grad-meta (15 of 343) done in 18.10 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ec-meta N2_pade_tpss.inp -19.52954681 OK ( 1.86 sec) N2_tpss_pade.inp -19.79549239 OK ( 3.01 sec) N2_pade_br89.inp -19.51904404 OK ( 1.93 sec) N2_br89_pade.inp -19.79537031 OK ( 4.37 sec) N2_pade_tpss_stress.inp -501.9698655 OK ( 2.12 sec) N2_tpss_pade_stress.inp -502.6524013 OK ( 3.19 sec) N2_pade_br89_stress.inp -503.2732521 OK ( 2.35 sec) N2_br89_pade_stress.inp -502.5432922 OK ( 4.47 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ec-meta (16 of 343) done in 23.30 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp -5.868029711 OK ( 11.71 sec) H2O_grad_admm_default.inp -17.00479536 OK ( 8.75 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-admm-grad-numer (17 of 343) done in 20.47 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp -17.49878265 OK ( 8.07 sec) CH_pbe_mp2.inp -7.566477297 OK ( 8.38 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-double-hybrid-grad-numer (18 of 343) done in 16.46 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-loc_powf run.inp 94.87436555 OK ( 25.12 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-loc_powf (19 of 343) done in 25.12 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -0.5900552429 OK ( 1.63 sec) CH3_pbe_mp2_an.inp -2.463590863 OK ( 2.81 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-double-hybrid-stress (20 of 343) done in 4.44 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-admm-libxc H2O-BP-PBEX.inp -17.17292555 OK ( 4.19 sec) H2O-BP-OPTX.inp -17.17308288 OK ( 3.80 sec) H2O-BP-BECKEX.inp -17.17219212 OK ( 2.58 sec) H2O-BP-Coul.inp -17.17292555 OK ( 2.35 sec) H2O-BP-sr.inp -16.71207469 OK ( 3.39 sec) H2O-BP-lr.inp -16.68987157 OK ( 3.19 sec) H2O-BP-cl.inp -17.63507875 OK ( 3.29 sec) H2O-BP-cl-trunc.inp -17.62988499 OK ( 4.72 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-admm-libxc (21 of 343) done in 27.51 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-sos-mp2-grad RI_laplace_MP2_H2O.inp -17.12960393 OK ( 7.51 sec) RI_laplace_MP2_H2O_degen.inp -17.12960353 OK ( 6.62 sec) RI_laplace_MP2_CH3.inp -7.097559569 OK ( 10.16 sec) RI_laplace_MP2_H2O_id.inp -17.12821381 OK ( 7.18 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-sos-mp2-grad (22 of 343) done in 31.47 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp -8.793874408 OK ( 5.15 sec) CH_stress_admm_none.inp -3.609428604 OK ( 6.62 sec) H2O_stress_admm.inp -9.357495738 OK ( 5.72 sec) CH_stress_admm.inp -3.521392931 OK ( 6.89 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-admm-stress (23 of 343) done in 24.38 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.16010485 OK ( 4.02 sec) Cubic_RPA_H2O_check_filtering.inp -17.16010483 OK ( 3.47 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932 OK ( 2.63 sec) Cubic_RPA_CH3.inp -7.414901056 OK ( 4.64 sec) Cubic_RPA_H2O_standard_svd.inp -17.16010485 OK ( 3.45 sec) RPA_kpoints_H2O.inp -17.38389008 OK ( 2.20 sec) RPA_kpoints_H2O_batched.inp -17.38389011 OK ( 4.99 sec) Cubic_RPA_H2O_admm.inp -17.14706579 OK ( 4.75 sec) Cubic_RPA_CH3_ri-hfx.inp -7.414775788 OK ( 4.27 sec) Cubic_RPA_H2O_ri-hfx.inp -17.15986502 OK ( 3.12 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-rpa-cubic-scaling (24 of 343) done in 37.54 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.49878265 OK ( 5.21 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-2023-06-24_09-03-41/QS/regtest-double-hybrid-grad (25 of 343) done in 14.00 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp -0.09704622663 OK ( 5.87 sec) opt_basis_O_auto_gen.inp -0.09700205239 OK ( 6.46 sec) opt_basis_O_num_func.inp -0.0970656062 OK ( 5.43 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ri-mp2-opt (26 of 343) done in 17.76 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ri-rpa-grad RI_RPA_grad_MP2_H2O.inp -16.99462224 OK ( 10.08 sec) RI_RPA_grad_MP2_CH3.inp -7.515607385 OK ( 10.01 sec) RI_RPA_grad_MP2_H2O_HF_PBE.inp -17.05784304 OK ( 13.01 sec) RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp -17.06623289 OK ( 7.58 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ri-rpa-grad (27 of 343) done in 40.68 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp -9.326270696 OK ( 4.83 sec) CH_mp2_lr.inp -5.767671299 OK ( 7.15 sec) H2O_mp2_lr_Coulomb_metric.inp -9.324786141 OK ( 5.07 sec) H2O_mp2_mix_cl.inp -8.270687312 OK ( 5.49 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-lr-stress (28 of 343) done in 22.54 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-rma H2O-32-dftb-ls-2_mult.inp -32.57418728 OK ( 0.55 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 0.36 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 1.69 sec) H2O-OT-ASPC-1_clusters.inp -17.13993295 OK ( 1.84 sec) H2-big-nimages.inp -27.80842206 OK ( 0.92 sec) H2-big-nimages_clusters.inp -27.80842206 OK ( 0.91 sec) H2O_grad_gpw.inp -16.99004949 OK ( 7.56 sec) H2O-6.inp -17.14603642 OK ( 0.41 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-rma (29 of 343) done in 14.23 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-dcdft-hfx N2_t01.inp -19.83213121 OK ( 2.70 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 ( 6.09 sec) N2_t05.inp -19.8349936 OK ( 7.82 sec) N2_t06.inp -19.82627479 OK ( 7.39 sec) N2_t07.inp -19.83029645 OK ( 5.49 sec) N2_t08.inp -19.83032231 OK ( 5.52 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-dcdft-hfx (30 of 343) done in 44.77 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp -16.9280599 OK ( 7.58 sec) H2O_mp2_lr_mme.inp -16.85268825 OK ( 7.73 sec) CH_mp2_lr.inp -7.102688861 OK ( 8.30 sec) H2O_mp2_lr_Coulomb_metric.inp - OK ( 7.66 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-lr-grad (31 of 343) done in 31.27 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-rma-3D H2O-32-dftb-ls-2_mult.inp -32.57418728 OK ( 0.42 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 0.34 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 1.69 sec) H2-big-nimages.inp -27.80842206 OK ( 0.92 sec) H2O_grad_gpw.inp -16.99004949 OK ( 7.82 sec) H2O-6.inp -17.14603642 OK ( 0.40 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-rma-3D (32 of 343) done in 11.58 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-grad-solvers H2O_grad_cg.inp -16.99004981 OK ( 7.69 sec) H2O_grad_sd.inp -16.99004966 OK ( 8.39 sec) H2O_grad_pr.inp -16.99004958 OK ( 7.91 sec) H2O_grad_richardson.inp -16.99005098 OK ( 8.02 sec) H2O_grad_cg_enforce.inp -16.99004981 OK ( 7.44 sec) H2O_grad_cg_recalc.inp -16.99004949 OK ( 7.85 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-grad-solvers (33 of 343) done in 47.31 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.14569122 OK ( 4.64 sec) RI_RPA_H2O_overlap_metric.inp -17.14553885 OK ( 4.26 sec) RI_RPA_CH3.inp -7.415612316 OK ( 5.92 sec) RI_RPA_H2O_SYRK.inp -17.14569122 OK ( 4.74 sec) RI_RPA_minimax_H_atom.inp -0.5101229015 OK ( 2.18 sec) RI_RPA_H2O_minimax.inp -17.14569126 OK ( 4.79 sec) RI_RPA_H2O_PBE0.inp -17.12286363 OK ( 4.96 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.12521782 OK ( 7.13 sec) RI_RPA_H2O_Obara_Saika.inp -17.16020446 OK ( 2.77 sec) RI_RPA_H2O_svd.inp -17.14569122 OK ( 4.58 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.14553012 OK ( 4.00 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ri-rpa (34 of 343) done in 49.95 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 1.67 sec) TMC_ana_density.inp 0.139659294 OK ( 1.38 sec) TMC_ana_G_R.inp 0.005121194206 OK ( 1.44 sec) TMC_ana_dip_cl.inp - OK ( 1.43 sec) TMC_ana_deviation.inp 0.7681257138 OK ( 1.41 sec) TMC_ana_all.inp 0.7681257138 OK ( 1.61 sec) TMC_ana_extend_trajectory.inp - OK ( 3.76 sec) TMC_ana_restart.inp 0.7576606992 OK ( 1.41 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/TMC/regtest_ana_post_proc (35 of 343) done in 14.10 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp -16.85941876 OK ( 6.54 sec) CH_grad_admm_none.inp -5.846828572 OK ( 10.42 sec) H2O_grad_admm.inp -16.87978481 OK ( 6.53 sec) CH_grad_admm.inp -5.847426937 OK ( 8.21 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-admm-grad (36 of 343) done in 31.69 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/LIBTEST/libvori test_01.inp - OK ( 10.10 sec) test_02.inp - OK ( 14.12 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/LIBTEST/libvori (37 of 343) done in 24.22 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 3.18 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 10.06 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-corr_dipm (38 of 343) done in 13.23 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.337744307 OK ( 5.19 sec) H2O-rsLDAlrMP2.inp -17.1388441 OK ( 4.14 sec) H2O-B2P3LYP.inp -17.03098229 OK ( 2.61 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-rs-dhft (39 of 343) done in 11.95 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.86110233 OK ( 6.05 sec) H2O-sos-mp2-lr.inp -16.861067 OK ( 5.67 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-sos-mp2-lr (40 of 343) done in 11.72 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-negf li_chain.inp - OK ( 5.54 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-negf (41 of 343) done in 5.54 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/LIBTEST/libbqb test_01.inp - OK ( 28.28 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/LIBTEST/libbqb (42 of 343) done in 28.28 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-cdft-hirshfeld-3 HeH-noconstraint.inp 0.1450972684 OK ( 1.46 sec) HeH-cdft-1.inp 0.1552195047 OK ( 1.20 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-cdft-hirshfeld-3 (43 of 343) done in 2.66 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-grad-2 O2_dyn.inp -31.51914825 OK ( 9.66 sec) O2_dyn_mme.inp 0.50585576 OK ( 11.96 sec) CH_dyn_screen.inp -5.700357992 OK ( 8.72 sec) CH_dyn_screen_single_group.inp -5.700357992 OK ( 8.62 sec) MOM_MP2_geoopt.inp -13.96941389 OK ( 7.50 sec) H2O_MD_mme.inp -17.0568076 OK ( 11.79 sec) O2_dyn_ri-hfx.inp -31.51851136 OK ( 7.24 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-grad-2 (44 of 343) done in 65.48 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.31424572 OK ( 2.65 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-2023-06-24_09-03-41/QS/regtest-ri-rpa-axk (45 of 343) done in 5.25 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp - RUNTIME FAIL ( 6.34 sec) H2O-mp2-gpw-lr.inp -16.9640689 OK ( 2.74 sec) H2O-ri-mp2-lr.inp -16.86182188 OK ( 3.55 sec) H2O-ri-mp2-lr-mme.inp -16.85618539 OK ( 2.47 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-lr (46 of 343) done in 15.10 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/TMC/regtest TMC_walltime.inp 0.7113671193 OK ( 3.30 sec) TMC_1pot_H2ONH4.inp 0.2032876892 OK ( 1.50 sec) TMC_prot_reorder.inp 4.776191085 OK ( 2.30 sec) TMC_atom_swap_test.inp 0.8489590588 OK ( 1.54 sec) TMC_PT.inp 0.5502905115 OK ( 1.60 sec) TMC_NPT.inp 4.418352709 OK ( 3.32 sec) TMC_NPT_2pot.inp 4.768287629 OK ( 2.28 sec) TMC_NPT_2pot_2.inp 4.765842616 OK ( 2.24 sec) TMC_NPT_2pot_PT.inp 4.785570832 OK ( 1.99 sec) TMC_sub_box.inp - OK ( 2.15 sec) TMC_test_restart_0.inp 0.5647552594 OK ( 1.65 sec) TMC_test_restart_1.inp 0.5521805034 OK ( 1.32 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/TMC/regtest (47 of 343) done in 25.19 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-negf-fft li_chain_kp.inp - OK ( 9.24 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-negf-fft (48 of 343) done in 9.24 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.010674466 OK ( 1.40 sec) HeH-cdft-state-1.inp 0.1610583372 OK ( 0.77 sec) HeH-cdft-state-2.inp 1.84971097 OK ( 1.54 sec) HeH-mixed-cdft-1.inp 204.3571383 OK ( 0.57 sec) HeH-mixed-cdft-2.inp 154.1498191 OK ( 0.53 sec) HeH-mixed-cdft-3.inp -2.804776098 OK ( 0.53 sec) HeH-mixed-cdft-8.inp 204.3571383 OK ( 0.35 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-cdft-hirshfeld-2 (49 of 343) done in 5.69 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.010674466 OK ( 1.34 sec) He+-noconstraint.inp -2.050079345 OK ( 0.39 sec) H-noconstraint.inp -0.4573446578 OK ( 0.44 sec) HeH-cdft-1.inp 1.135281643 OK ( 0.33 sec) HeH-cdft-2.inp 1.681172869 OK ( 0.30 sec) HeH-cdft-3.inp 1.197176183 OK ( 0.34 sec) HeH-cdft-4.inp 1.567706386 OK ( 0.35 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-cdft-hirshfeld (50 of 343) done in 3.50 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -0.9857597201 OK ( 6.66 sec) Cubic_RPA_RSE_H2.inp -1.169521791 OK ( 1.86 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/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-2023-06-24_09-03-41/QS/regtest-rpa-cubic-scaling-2 H2O_md.inp -17.13927411 OK ( 5.21 sec) H2O_md_periodic.inp -17.15231032 OK ( 11.22 sec) H2O_dh_admm.inp -17.3969899 OK ( 7.03 sec) H2O_dh_meta.inp -17.17027964 OK ( 6.72 sec) H2O_dh_stress.inp 24.71513263 OK ( 7.63 sec) CH3_md_admm.inp -7.3584429 OK ( 9.08 sec) CH3_md_periodic.inp -6.82636455 OK ( 11.13 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-2023-06-24_09-03-41/QS/regtest-rpa-cubic-scaling-2 (52 of 343) done in 66.24 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254 OK ( 0.32 sec) simple_non-ortho_grid_validate.inp -18.04976254 OK ( 0.38 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 ( 0.36 sec) simple_ortho_grid_auto.inp -21.04944231 OK ( 0.60 sec) simple_ortho_grid_validate.inp -21.04944231 OK ( 0.75 sec) simple_ortho_grid_ref.inp -21.04944231 OK ( 0.66 sec) simple_ortho_grid_cpu.inp -21.04944231 OK ( 0.60 sec) simple_ortho_grid_dgemm.inp -21.04944232 OK ( 0.64 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472 OK ( 4.18 sec) H2O-1_non-ortho_grid_cpu.inp -17.17857472 OK ( 3.93 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857473 OK ( 4.18 sec) H2O-1_ortho_grid_auto.inp -17.17857476 OK ( 3.19 sec) H2O-1_ortho_grid_cpu.inp -17.17857476 OK ( 3.03 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476 OK ( 3.26 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-grid (53 of 343) done in 26.66 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-dcdft-stress N2_t01.inp 32.78410137 OK ( 2.63 sec) N2_t02.inp 32.79152051 OK ( 2.47 sec) N2_t03.inp 32.72614346 OK ( 3.75 sec) N2_t04.inp 32.79152051 OK ( 2.45 sec) N2_t05.inp 27.69731451 OK ( 4.95 sec) N2_t06.inp -502.5303313 OK ( 3.14 sec) N2_t07.inp -503.3707601 OK ( 2.12 sec) N2_t08.inp -502.5249325 OK ( 3.78 sec) N2_t09.inp 68.72133419 OK ( 6.82 sec) N2_t10.inp 69.03318163 OK ( 7.13 sec) N2_t11.inp -460.746607 OK ( 3.84 sec) N2_t12.inp -460.7641711 OK ( 3.73 sec) N2_t13.inp -497.8526901 OK ( 4.22 sec) N2_t14.inp -497.8527173 OK ( 4.50 sec) N2_t15.inp -498.1219704 OK ( 6.73 sec) N2_t16.inp -498.1219693 OK ( 7.24 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-dcdft-stress (54 of 343) done in 69.50 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-dcdft-force N2_t01.inp -19.81197882 OK ( 3.30 sec) N2_t02.inp -19.91899995 OK ( 6.18 sec) N2_t03.inp -19.81087922 OK ( 3.38 sec) N2_t04.inp -19.91950765 OK ( 3.29 sec) N2_t05.inp -19.59707262 OK ( 3.28 sec) N2_t06.inp -19.79453105 OK ( 3.09 sec) N2_t07.inp -19.51844525 OK ( 1.89 sec) N2_t08.inp -19.7947746 OK ( 3.24 sec) N2_t09.inp -19.91097456 OK ( 3.93 sec) N2_t10.inp -19.91089402 OK ( 3.05 sec) N2_t11.inp -19.80703852 OK ( 4.43 sec) N2_t12.inp -19.80703802 OK ( 3.57 sec) N2_t13.inp -19.89045433 OK ( 5.22 sec) N2_t14.inp -19.89046878 OK ( 4.57 sec) N2_t15.inp -19.89446268 OK ( 5.66 sec) N2_t16.inp -19.89447308 OK ( 5.45 sec) N2_t17.inp -19.91707339 OK ( 1.93 sec) N2_t18.inp -19.91707344 OK ( 2.06 sec) dipole.inp - OK ( 2.76 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-dcdft-force (55 of 343) done in 70.29 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-block H2O_block_mp2.inp -17.18255771 OK ( 7.91 sec) CH3_block_mp2.inp -7.284101371 OK ( 4.80 sec) H2O_block_lr.inp -16.85061087 OK ( 4.50 sec) H2O_block_rpa.inp -17.14569122 OK ( 5.77 sec) H2O_block_mp2_grad.inp -16.99004949 OK ( 9.63 sec) H2O_block_sos_mp2_grad.inp -17.12960353 OK ( 8.78 sec) H2O_block_rpa_grad.inp -17.50431504 OK ( 6.38 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-block (56 of 343) done in 47.77 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ec-stress N2_t01.inp 32.64435668 OK ( 1.86 sec) N2_t02.inp 32.64505789 OK ( 2.87 sec) N2_t03.inp 32.58331509 OK ( 3.94 sec) N2_t04.inp 32.70269706 OK ( 2.79 sec) N2_t05.inp -499.9182724 OK ( 6.78 sec) N2_t06.inp -502.6118081 OK ( 7.33 sec) N2_t07.inp -509.7065619 OK ( 1.73 sec) N2_t08.inp -440.0202654 OK ( 1.94 sec) N2_t08b.inp -504.24343 OK ( 2.84 sec) N2_t09.inp -506.2002168 OK ( 4.99 sec) N2_t10.inp -439.5820878 OK ( 4.07 sec) N2_t11.inp -499.2814626 OK ( 4.47 sec) N2_t12.inp -569.3679828 OK ( 9.26 sec) N2_t13.inp -568.6940425 OK ( 7.58 sec) N2_t14.inp -569.2092325 OK ( 8.11 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ec-stress (57 of 343) done in 70.55 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.84782896 OK ( 4.08 sec) H2O-ri-rpa-lr-mme.inp -16.85102758 OK ( 2.57 sec) H2O-rpa-axk-lr.inp -16.84095653 OK ( 8.48 sec) H2O-rpa-cubic-lr.inp -16.86772488 OK ( 4.98 sec) H2O-rpa-cubic-lr-mme.inp -16.85766748 OK ( 2.91 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-rpa-lr (58 of 343) done in 23.02 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-stda-force-4 h2o_v01.inp 402.001461 OK ( 13.36 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-stda-force-4 (59 of 343) done in 13.36 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-tddfpt-admm h2o_a01.inp -17.24005865 OK ( 5.04 sec) h2o_a02.inp -17.13768745 OK ( 5.31 sec) h2o_a03.inp -17.20804254 OK ( 10.04 sec) h2o_a04.inp -17.04272709 OK ( 4.46 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-tddfpt-admm (60 of 343) done in 24.84 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-debug-3 h2o_pbe0.inp 0.4119019637 OK ( 5.27 sec) h2o_pbe0_admm.inp 0.4263691899 OK ( 4.17 sec) h2o_HSE06.inp 0.4362638654 OK ( 7.43 sec) h2o_HSE06_admm.inp 0.3816884589 OK ( 9.39 sec) h2o_pbe0TC.inp 0.4301922613 OK ( 7.14 sec) h2o_pbe0TC_admm.inp 0.3903946649 OK ( 3.31 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-debug-3 (61 of 343) done in 36.71 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-stda-force-2 h2o_f09.inp -17.04837819 OK ( 4.72 sec) h2o_f10.inp -16.66860074 OK ( 5.70 sec) h2o_f10b.inp -17.00363265 OK ( 4.52 sec) h2o_f10c.inp -17.1129058 OK ( 6.60 sec) h2o_f11.inp -17.23630838 OK ( 11.46 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-stda-force-2 (62 of 343) done in 32.99 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp - RUNTIME FAIL ( 6.76 sec) H2O-B3LYP-GW2Xs.inp - RUNTIME FAIL ( 6.79 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 4.77 sec) O2-HF-uks.inp - RUNTIME FAIL ( 3.73 sec) CH3F-PBEh-admm-pseudo.inp - RUNTIME FAIL ( 7.11 sec) Ne-pbc-shortrange.inp - RUNTIME FAIL ( 3.82 sec) Ne-pbc-truncated.inp - RUNTIME FAIL ( 4.30 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 6.97 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 8.35 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-gw2x (63 of 343) done in 52.60 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-debug-2 h2o_lri.inp 22.21655586 OK ( 9.99 sec) h2o_pade_fd.inp 16.83333632 OK ( 11.01 sec) h2o_hfx.inp 10.69901972 OK ( 4.12 sec) h2o_hfx_admm.inp 15.32510905 OK ( 8.07 sec) h2o_admm_gapw.inp - RUNTIME FAIL ( 3.97 sec) h2o_admm_x.inp - RUNTIME FAIL ( 3.93 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-debug-2 (64 of 343) done in 41.09 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.14044134 OK ( 1.39 sec) H2O-32-xtb-ls-2.inp -46.14989722 OK ( 0.42 sec) H2O-32-xtb-ls-3.inp -92.31466215 OK ( 0.50 sec) H2O-32-xtb-ls-4.inp -92.31466097 OK ( 0.57 sec) H2O-32-xtb-ls-5.inp -92.31466182 OK ( 0.54 sec) H2O-32-xtb-ls-6.inp -92.31466097 OK ( 0.52 sec) H2O-32-xtb-ls-7.inp -92.3146618 OK ( 0.53 sec) H2O-32-xtb-ls-8.inp -92.31466182 OK ( 0.56 sec) H2O-xtb-tc2-1.inp -92.31466108 OK ( 0.56 sec) H2O-xtb-tc2-2.inp -92.31466108 OK ( 0.53 sec) H2O-32-xtb-trs4.inp -46.14989725 OK ( 0.36 sec) H2O-32-xtb-trs4-dyn.inp -46.14989725 OK ( 0.39 sec) h2o_vib.inp 1465.66469 OK ( 1.60 sec) tmol.inp -41.90845661 OK ( 0.53 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/xTB/regtest-4 (65 of 343) done in 9.00 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/SIRIUS/regtest-1 Au.inp -147.2278943 OK ( 10.58 sec) Fe.inp -253.6686376 OK ( 9.05 sec) Fe_dos.inp -253.6686376 OK ( 8.82 sec) He-full-potential.inp -2.835108289 OK ( 13.07 sec) SrVO.inp -156.3871151 OK ( 12.40 sec) LiF.inp -36.65852272 OK ( 3.45 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/SIRIUS/regtest-1 (66 of 343) done in 57.37 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-stda-force-3 h2o_f18.inp -16.6686002 OK ( 9.34 sec) h2o_f19.inp -16.67209151 OK ( 8.06 sec) h2o_f20.inp -16.67215318 OK ( 7.94 sec) h2o_f21.inp -17.01262005 OK ( 3.90 sec) h2o_f22.inp -17.13162782 OK ( 6.75 sec) h2o_f23.inp -17.19069235 OK ( 4.87 sec) h2o_f24.inp -17.19751729 OK ( 8.52 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-stda-force-3 (67 of 343) done in 49.38 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-debug-4 h2o_dip01.inp -0.150643971 OK ( 4.28 sec) h2o_dip02.inp 0.1490383186 OK ( 2.76 sec) h2o_dip03.inp 0.1490383203 OK ( 2.04 sec) h2o_dip04.inp 0.1278917241 OK ( 2.52 sec) h2o_dip05.inp 0.08046314084 OK ( 3.82 sec) h2o_dip06a.inp 0.09406754787 OK ( 4.57 sec) h2o_dip06.inp 0.1132629666 OK ( 5.97 sec) h2o_dip07.inp 0.1712863223 OK ( 3.11 sec) h2o_dip08.inp 0.150416155 OK ( 2.71 sec) h2o_dip09.inp 0.1010812667 OK ( 4.12 sec) h2o_dip10.inp 0.1506442669 OK ( 3.58 sec) h2o_dip11.inp 0.08046596943 OK ( 6.41 sec) h2o_dip11b.inp 0.1046783639 OK ( 5.37 sec) h2o_dip12.inp 0.3800692492 OK ( 6.19 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-debug-4 (68 of 343) done in 57.45 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-stda-force h2o_f01.inp -17.04837835 OK ( 4.89 sec) h2o_f02.inp -17.10271326 OK ( 4.43 sec) h2o_f03.inp -17.00411158 OK ( 4.28 sec) h2o_f04.inp -17.04707452 OK ( 3.55 sec) h2o_f05.inp -17.24250916 OK ( 4.64 sec) h2o_f06.inp -17.24250916 OK ( 4.57 sec) h2o_f07.inp -17.23463663 OK ( 6.33 sec) h2o_f08a.inp -17.23033252 OK ( 6.80 sec) h2o_f08b.inp -17.2320736 OK ( 8.54 sec) CH2O_stda-xtb-s_virtual_shift.inp 0.0779158 OK ( 0.38 sec) water_xTB_virtual_shift.inp 0.236164 OK ( 8.22 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-stda-force (69 of 343) done in 56.63 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/xTB/regtest-3 NdF3.inp -16.3090402 OK ( 0.23 sec) h2o_rtp.inp -5.765391523 OK ( 3.39 sec) h2o_emd.inp -5.766214838 OK ( 2.40 sec) si8_wan.inp -14.36325382 OK ( 1.06 sec) si_kp.inp -14.73032999 OK ( 1.97 sec) tmol.inp -41.90845661 OK ( 0.60 sec) ch2o.inp -7.844565703 OK ( 0.29 sec) ch2o_print.inp -7.844565703 OK ( 0.36 sec) ch2o_cube.inp -7.844565703 OK ( 0.70 sec) ch2o_dens.inp -7.844565703 OK ( 0.91 sec) ch2o_loc.inp -13.55045388 OK ( 0.78 sec) ch2o_mos.inp -7.844565703 OK ( 0.58 sec) si_print.inp -14.73032999 OK ( 1.88 sec) si_band.inp -14.73032999 OK ( 1.46 sec) H2O-geo-pdos.inp -5.768724843 OK ( 0.28 sec) graphite-stm.inp -7.914032283 OK ( 1.86 sec) si_dos.inp -14.73032999 OK ( 1.48 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/xTB/regtest-3 (70 of 343) done in 20.21 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.97332797 OK ( 0.37 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-2023-06-24_09-03-41/QS/regtest-elpa-2 (71 of 343) done in 0.68 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/xTB/regtest-2 H2O-field-gopt.inp -5.769708187 OK ( 1.95 sec) H2O-field-gopt-lsd.inp -5.769707972 OK ( 1.97 sec) H2O-field.inp - OK ( 3.52 sec) H2O-field-lsd.inp -5.769592333 OK ( 0.47 sec) HF-field.inp -5.628133293 OK ( 0.91 sec) HF-field-gopt.inp -5.663678311 OK ( 2.19 sec) HF-field-debug.inp - OK ( 5.00 sec) HF-dfilter-debug.inp - OK ( 2.89 sec) HF-dfield-gopt.inp -5.660658889 OK ( 1.11 sec) HF-dfield.inp -5.660522424 OK ( 0.45 sec) HF-dfield-debug.inp - OK ( 2.59 sec) HF-loc-field.inp -5.652863033 OK ( 0.16 sec) HF-loc-field-gopt.inp -5.670046543 OK ( 1.44 sec) HF-loc-field-debug.inp - OK ( 1.19 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/xTB/regtest-2 (72 of 343) done in 25.87 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/xTB/regtest-debug ch2o_t01.inp 1.089157505 OK ( 0.45 sec) ch2o_t02.inp 1.089157505 OK ( 0.41 sec) ch2o_t03.inp 1.148191818 OK ( 0.95 sec) ch2o_t04.inp 1.098296622 OK ( 2.76 sec) ch2o_t05.inp 22.68436521 OK ( 0.47 sec) ch2o_t06.inp 22.97618887 OK ( 0.94 sec) ch2o_t07.inp 0.9541018349 OK ( 1.04 sec) ch2o_t08.inp 0.963128389 OK ( 3.65 sec) ch3br_nonbond_2.inp -11.78062819 OK ( 1.03 sec) ch3br_nonbond.inp -11.78062802 OK ( 0.19 sec) ch3br_atprop_nonbond.inp - RUNTIME FAIL ( 2.28 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/xTB/regtest-debug (73 of 343) done in 14.17 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/xTB/regtest-stda water_xTB.inp 0.125917 OK ( 6.97 sec) water_xTB_2.inp 0.186821 OK ( 6.26 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/xTB/regtest-stda (74 of 343) done in 13.23 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-cdft-5 He2H-noconstraint.inp -5.883355211 OK ( 0.68 sec) He2H-cdft-state-1a.inp 1.594524947 OK ( 1.25 sec) He2H-cdft-state-1b.inp 0.5152357833 OK ( 2.36 sec) He2H-cdft-state-2a.inp 1.994632274 OK ( 2.16 sec) He2H-cdft-state-2b.inp 1.852668459 OK ( 1.10 sec) He2H-mixed-cdft-1.inp -6.848137196 OK ( 1.03 sec) He2H-mixed-cdft-2.inp -7.903685239 OK ( 0.99 sec) He2H-mixed-cdft-3.inp -5.780093247 OK ( 0.72 sec) He2H-mixed-cdft-4.inp -6.736747338 OK ( 3.72 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-cdft-5 (75 of 343) done in 14.02 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/xTB/regtest-1 ch2o.inp -7.844565703 OK ( 1.33 sec) ch2o_geo.inp -7.846529425 OK ( 0.35 sec) ch2o_lsd.inp -7.196501824 OK ( 2.01 sec) ch2o_smear.inp -7.196501824 OK ( 1.79 sec) tmol.inp -41.90845661 OK ( 0.49 sec) h2.inp -1.034582236 OK ( 2.47 sec) h2_kab.inp -0.9981670761 OK ( 2.55 sec) h2o-md.inp -185.1438571 OK ( 6.26 sec) h2o_str.inp - RUNTIME FAIL ( 1.71 sec) h2o_strsym.inp - RUNTIME FAIL ( 1.81 sec) h2o-atprop.inp - RUNTIME FAIL ( 3.33 sec) h2o-atprop0.inp -187.4549931 OK ( 0.88 sec) si_geo.inp -14.51194887 OK ( 1.46 sec) si_kp.inp -14.73191413 OK ( 13.21 sec) h2o_dimer.inp -11.54506384 OK ( 1.20 sec) ghost.inp -1.034582219 OK ( 0.40 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/xTB/regtest-1 (76 of 343) done in 41.25 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-almo-strong atomic-water.inp -33.93945472 OK ( 7.28 sec) bn.inp -50.59995923 OK ( 7.69 sec) BNH2-sheet.inp -13.64184838 OK ( 4.56 sec) FH-chain.strong.inp -98.6388508 OK ( 1.89 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-almo-strong (77 of 343) done in 21.43 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580811 OK ( 1.58 sec) He2-cdft-diag-1.inp -4.526329437 OK ( 1.76 sec) He2-cdft-diag-2.inp -4.526329531 OK ( 1.80 sec) He2-mixed-cdft-diag-1.inp 444.4931577 OK ( 1.22 sec) He2-mixed-cdft-diag-2.inp 0.1208649337 OK ( 1.16 sec) He2-mixed-cdft-diag-3.inp 444.4934713 OK ( 1.21 sec) He2-mixed-cdft-diag-5.inp 444.4934713 OK ( 1.18 sec) He2-mixed-cdft-diag-6.inp 34.27331399 OK ( 1.17 sec) He2-mixed-cdft-diag-7.inp 535.8698733 OK ( 1.15 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112 OK ( 1.56 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417 OK ( 1.55 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790166 OK ( 1.18 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821225 OK ( 9.62 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335 OK ( 8.46 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075 OK ( 11.11 sec) He2-cdft-alphabeta-diag-md-4.inp -4.04476455 OK ( 9.97 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537 OK ( 5.51 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-cdft-diag (78 of 343) done in 61.18 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-tddfpt-force-2 h2o_f11.inp -17.08499354 OK ( 9.17 sec) h2o_f12.inp -17.23314438 OK ( 6.70 sec) h2o_f13.inp -17.21220473 OK ( 9.72 sec) h2o_f14.inp -17.07269323 OK ( 12.82 sec) h2o_f15.inp -17.18915023 OK ( 5.23 sec) h2o_f16.inp -17.18920547 OK ( 5.76 sec) h2o_f17.inp -17.20476266 OK ( 5.31 sec) h2o_f18.inp -16.70951382 OK ( 8.22 sec) h2o_f19.inp -17.21018149 OK ( 10.24 sec) h2o_f20.inp -17.18911874 OK ( 6.37 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-tddfpt-force-2 (79 of 343) done in 79.54 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/xTB/regtest-stda-force h2o_f12.inp -5.850528424 OK ( 7.12 sec) h2o_f13.inp -5.768600886 OK ( 6.12 sec) h2o_f14.inp -5.768600886 OK ( 6.54 sec) h2o_f18.inp -5.769593107 OK ( 7.34 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/xTB/regtest-stda-force (80 of 343) done in 27.12 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/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 ( 4.62 sec) h2o_pint_qs_nose.inp -17.12953708 OK ( 4.57 sec) h2o_pint_qs_nose_restart.inp -17.12953688 OK ( 4.74 sec) h2o_pint_exact_harm.inp 0.00285427771 OK ( 0.14 sec) h2o_pint_rpmd.inp 0.01150348773 OK ( 0.12 sec) h2o_pint_constraints_nose.inp 0.009752748812 OK ( 0.14 sec) h2o_pint_constraints_exact.inp 0.002812781208 OK ( 0.13 sec) h2o_pint_beadwise_constraints_exact.inp 0.002656664555 OK ( 0.13 sec) he32_only.inp -2.141557593e-05 OK ( 2.06 sec) he32_only_restart.inp -1.437723666e-05 OK ( 1.85 sec) water-in-helium.inp 0.001071754682 OK ( 1.98 sec) water-in-helium-restart.inp 0.001071612015 OK ( 1.84 sec) water-in-helium-lastforce.inp 0.001070816683 OK ( 1.70 sec) h2o_cmd_nose.inp 0.02504992648 OK ( 1.37 sec) h2o_cmd_pile.inp 0.006724687766 OK ( 0.98 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/Pimd/regtest-1 (81 of 343) done in 26.83 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-tddfpt-force h2o_f01.inp -16.9707221 OK ( 7.98 sec) h2o_f02.inp -17.00582465 OK ( 6.85 sec) h2o_f03.inp -17.00548875 OK ( 5.87 sec) h2o_f04.inp -17.10679698 OK ( 5.04 sec) h2o_f05.inp -17.09136193 OK ( 6.73 sec) h2o_f06.inp -16.55487975 OK ( 8.61 sec) h2o_f07.inp -17.00806156 OK ( 8.73 sec) h2o_f08.inp -17.12526296 OK ( 5.15 sec) h2o_f09.inp -17.21975281 OK ( 6.59 sec) h2o_f10.inp -17.0295482 OK ( 7.04 sec) h2o_f10b.inp -17.08503047 OK ( 8.41 sec) h2o_tddfpt_newtonx.inp -17.22207884 OK ( 8.79 sec) h2o_statefollow.inp -17.23201552 OK ( 4.63 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-tddfpt-force (82 of 343) done in 90.40 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-embed H2O_H2_pbe.inp -18.32163639 OK ( 9.51 sec) H2O_H2_pbe_mp2.inp -18.31785125 OK ( 12.36 sec) H2O_H2_pbe_rpa_restart.inp -18.36108568 OK ( 5.34 sec) H2_H4_pbe_pbe0_const_pot.inp -2.07842841 OK ( 5.80 sec) H_H_pbe_pbe0_triplet.inp -0.9402972347 OK ( 5.52 sec) H_H_pbe_pbe0_triplet_restart.inp -0.9402972346 OK ( 5.47 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185 OK ( 10.12 sec) H2O_H2_pbe_grid.inp -18.32462498 OK ( 8.73 sec) H_H_pbe_pbe0_triplet_grid.inp -0.9402882654 OK ( 4.67 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.9402882654 OK ( 4.26 sec) H_H_given_embed.inp -0.4908067895 OK ( 1.64 sec) H2O_H2_pbe_baerends_uks.inp -18.32467602 OK ( 14.38 sec) H2O_H2_pbe_FAB.inp -18.38265854 OK ( 13.36 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-embed (83 of 343) done in 101.16 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-stda CH2O_none.inp 0.00245398 OK ( 6.19 sec) CH2O_s1.inp 0.00464871 OK ( 6.70 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-stda (84 of 343) done in 12.89 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/Pimd/regtest-2 water-micro-helium.inp 0.001071348962 OK ( 0.40 sec) water-micro-helium-therminit.inp 0.001071374994 OK ( 0.36 sec) w512_pint_nose.inp 9.578071153 OK ( 2.07 sec) w512_pint_gle.inp -3.5646497 OK ( 2.07 sec) w512_pint_pile.inp 3.107998057 OK ( 2.68 sec) w512_pint_piglet.inp 218.9911465 OK ( 5.18 sec) w512_pint_qtb_fp0.inp 3.109715263 OK ( 3.22 sec) w512_pint_qtb_fp1.inp 3.110270402 OK ( 3.82 sec) w512_pint_qtb_fp1-1.restart 3.15487592 OK ( 4.73 sec) centroid_velocity_init.inp 0.3299975199 OK ( 0.47 sec) he32_density.inp -2.141557593e-05 OK ( 2.19 sec) he32_only_worm.inp 0.0003284803258 OK ( 0.20 sec) he32_only_worm_restart.inp 0.0003105689382 OK ( 0.17 sec) water-in-helium-worm.inp -0.0004243530344 OK ( 0.32 sec) water-in-helium-striding.inp 0.09214963489 OK ( 0.39 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/Pimd/regtest-2 (85 of 343) done in 28.28 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-tddfpt-3 ch2o_t1.inp 0.181985 OK ( 8.53 sec) ch2o_t2.inp 0.241729 OK ( 12.07 sec) ch2o_t3.inp 0.182932 OK ( 5.79 sec) ch2o_t4.inp 0.241502 OK ( 4.09 sec) h2o_fxc_lda.inp 0.599836 OK ( 0.99 sec) h2o_fxc_pade.inp 0.599826 OK ( 0.97 sec) h2o_fxc_gga.inp 0.789552 OK ( 2.71 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-tddfpt-3 (86 of 343) done in 35.16 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-stress H2O_stress_an.inp -0.5255529733 OK ( 3.30 sec) H2O_stress_numdiag_mme.inp 0.07715862544 OK ( 6.37 sec) H2_stress_num.inp -3.157087759 OK ( 5.86 sec) H2_stress_num_mme.inp -1.100039785 OK ( 6.84 sec) CH3_stress_an.inp 16.63903884 OK ( 7.09 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-stress (87 of 343) done in 29.46 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.80635 OK ( 4.85 sec) ch2o_pbe_rks_t_tddfpt.inp 3.06218 OK ( 4.47 sec) ch2o_pbe0_rks_s_tddfpt.inp 4.07191 OK ( 6.40 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.29612 OK ( 4.75 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.96493 OK ( 7.96 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.96586 OK ( 7.09 sec) no_pbe_uks_d_tddfpt.inp 0.18686 OK ( 5.66 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-tddfpt-2 (88 of 343) done in 41.19 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/xTB/regtest-5 AdeThyvdW.inp -58.89501875 OK ( 29.45 sec) ice.inp - RUNTIME FAIL ( 2.66 sec) ice2.inp -46.30708081 OK ( 10.63 sec) Ru_geo.inp -7.012454813 OK ( 10.81 sec) ef_stress1.inp - OK ( 7.81 sec) ef_stress2.inp - RUNTIME FAIL ( 3.57 sec) ef_stress3.inp - OK ( 11.55 sec) ef_stress4.inp - RUNTIME FAIL ( 1.64 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/xTB/regtest-5 (89 of 343) done in 78.11 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-debug-5 h2o_dip12.inp 0.1975508922 OK ( 2.70 sec) h2o_dip13.inp 0.1490383186 OK ( 3.81 sec) h2o_dip13b.inp 0.1516718317 OK ( 4.86 sec) h2o_dip13c.inp 0.1686271949 OK ( 3.76 sec) h2o_dip14.inp 0.815745823 OK ( 6.44 sec) h2o_dip15.inp 0.1769970021 OK ( 5.13 sec) h2o_dip15b.inp 0.1532607085 OK ( 4.80 sec) h2o_dip16.inp 0.1571280933 OK ( 2.71 sec) h2o_dip16b.inp 0.1312796511 OK ( 5.23 sec) h2o_dip17.inp 0.1057790502 OK ( 4.07 sec) h2o_dip18.inp 0.1642328389 OK ( 2.87 sec) h2o_dip19.inp 0.1320112226 OK ( 5.58 sec) h2o_dip20.inp 0.2606203972 OK ( 2.79 sec) h2o_dip21.inp 0.176823912 OK ( 2.57 sec) h2o_dip22.inp 0.1352091642 OK ( 3.86 sec) h2o_dip23.inp 0.2926687791 OK ( 2.98 sec) h2o_dip24.inp 0.1434277935 OK ( 4.19 sec) h2o_dip25.inp 0.1490383186 OK ( 2.55 sec) h2o_dip26.inp 0.8571829439 OK ( 8.21 sec) h2o_dip27.inp 0.8535842331 OK ( 7.14 sec) h2o_dip28.inp 0.8448106301 OK ( 8.80 sec) h2o_dip32.inp 0.7482232589 OK ( 5.85 sec) h2o_dip35.inp 0.1522249946 OK ( 3.44 sec) h2o_dip36.inp 0.1522250782 OK ( 6.00 sec) h2o_dip37.inp 0.1477315732 OK ( 5.30 sec) h2o_dip38.inp -0.1578915708 OK ( 14.48 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-debug-5 (90 of 343) done in 130.13 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-kg H2_MD.inp -3.154884544 OK ( 8.88 sec) H2_MD-2.inp -3.154886948 OK ( 6.91 sec) H2_MD-3.inp -2.128219668 OK ( 4.58 sec) H2-libxc.inp -3.045353064 OK ( 0.50 sec) H2-libxc-ot.inp -3.045353064 OK ( 1.58 sec) H2-libxc-diag.inp -3.045353064 OK ( 0.87 sec) geo-phase-1.inp -2.229629661 OK ( 10.15 sec) geo-phase-2.inp - OK ( 0.13 sec) H2_KG-1.inp -3.085715087 OK ( 0.56 sec) H2_KG-2.inp -3.22699798 OK ( 2.23 sec) H2_H2O-xcLC.inp -18.14382555 OK ( 0.92 sec) H2_H2O-xcLLP.inp -18.14353497 OK ( 0.88 sec) H2_H2O-xcPW86.inp -18.14304334 OK ( 0.90 sec) H2_H2O-xcPW91.inp -18.14266822 OK ( 0.91 sec) H2_H2O-xcT92.inp -18.14372464 OK ( 0.89 sec) H2_H2O_ks.inp -18.13022962 OK ( 1.86 sec) H2_H2O_lsks.inp -18.13022586 OK ( 1.54 sec) H2-none.inp -3.359680069 OK ( 1.32 sec) H2_H2O-vdW.inp -18.14900339 OK ( 0.98 sec) H2_H2O-lri.inp 0.00011458 OK ( 3.87 sec) H2_H2O-kglri.inp -18.31574298 OK ( 4.23 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-kg (91 of 343) done in 54.69 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.189179 OK ( 7.44 sec) h2o_f22.inp -17.206662 OK ( 6.81 sec) h2o_f23.inp -16.7130546 OK ( 11.77 sec) h2o_f24.inp -17.20661694 OK ( 11.44 sec) h2o_f26.inp -16.75786275 OK ( 9.42 sec) h2o_f27.inp -16.75664525 OK ( 11.97 sec) h2o_f28.inp -16.74272703 OK ( 9.30 sec) h2o_f29.inp -17.20900976 OK ( 5.94 sec) h2o_f30.inp -17.20343837 OK ( 10.35 sec) h2o_f31.inp -17.21362921 OK ( 10.09 sec) h2o_f32.inp -17.21068142 OK ( 8.06 sec) h2o_f33.inp -16.75717078 OK ( 11.65 sec) h2o_f34.inp -16.75710416 OK ( 11.71 sec) h2o_f35.inp -16.75717078 OK ( 11.01 sec) h2o_f36.inp -16.68896978 OK ( 9.62 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-tddfpt-force-3 (92 of 343) done in 146.58 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/DFTB/regtest-scc ch2o-1.inp -5.762509627 OK ( 0.58 sec) ch2o-2.inp -5.750873689 OK ( 0.24 sec) ch2o-3.inp -5.754630608 OK ( 0.49 sec) H+.inp 0.2349995295 OK ( 0.45 sec) ch2o-4.inp -5.750873698 OK ( 0.36 sec) ch2o-5.inp -5.754630634 OK ( 1.05 sec) ch2o.inp -5.750873918 OK ( 0.14 sec) ch2o-r.inp -5.750873918 OK ( 0.14 sec) ch2o-p.inp -5.750873918 OK ( 0.17 sec) co.inp -5.049808951 OK ( 0.12 sec) h2o-1.inp - RUNTIME FAIL ( 2.34 sec) h2o-2.inp -130.5467146 OK ( 1.47 sec) h2o-3.inp -130.5313545 OK ( 1.60 sec) h2o-4.inp - RUNTIME FAIL ( 2.18 sec) h2o.inp -130.4137813 OK ( 0.85 sec) h2o_hb_corr.inp -12.22019538 OK ( 1.86 sec) ch2o-ot1.inp -5.758177607 OK ( 0.21 sec) ch2o-ot2.inp -5.603009758 OK ( 0.17 sec) ch2o-ot3.inp -5.742387139 OK ( 0.23 sec) ch2o-ot4.inp -5.714822833 OK ( 0.19 sec) ch2o-ot6.inp -5.725190226 OK ( 0.17 sec) h2o-5.inp - RUNTIME FAIL ( 2.15 sec) test-lsd.inp -5.758787025 OK ( 0.91 sec) fa_atprop.inp -5.754630732 OK ( 0.40 sec) fa2_atprop.inp -5.750873918 OK ( 0.18 sec) h2o_atprop.inp - RUNTIME FAIL ( 2.19 sec) h2o_md.inp -130.4351152 OK ( 3.23 sec) h2o_emd.inp -4.065227542 OK ( 2.30 sec) h2o_rtp.inp -4.065528557 OK ( 0.90 sec) c2h2_emd_mix.inp -3.915844413 OK ( 3.03 sec) h2o_hb_corr_1.inp -12.22019538 OK ( 1.78 sec) h2o_hb_corr_2.inp -12.22963139 OK ( 1.74 sec) h2o_disp1.inp -130.4137813 OK ( 0.95 sec) h2o_disp2.inp -130.7583561 OK ( 0.93 sec) h2o_disp3.inp -130.7654298 OK ( 3.71 sec) h2o-6.inp - RUNTIME FAIL ( 4.99 sec) h2o-7.inp - RUNTIME FAIL ( 4.42 sec) h2o-atprop1.inp - RUNTIME FAIL ( 2.52 sec) h2o-atprop2.inp - RUNTIME FAIL ( 2.44 sec) h2o-atprop3.inp - RUNTIME FAIL ( 2.18 sec) c_kp1.inp -13.76936385 OK ( 1.52 sec) c_kp2.inp -13.76786046 OK ( 1.75 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/DFTB/regtest-scc (93 of 343) done in 59.22 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-p-efield H2O-field-gopt.inp -16.82099421 OK ( 1.87 sec) H2O-field-gopt-lsd.inp -16.84348813 OK ( 3.13 sec) H2O-field.inp -15.9032015 OK ( 0.49 sec) H2O-field-lsd.inp -15.92914916 OK ( 0.81 sec) HF-field.inp -24.70767796 OK ( 3.82 sec) HF-field-gopt.inp -24.70292863 OK ( 10.66 sec) HF-field-debug.inp - OK ( 19.06 sec) HF-dfilter-debug.inp - OK ( 11.78 sec) HF-dfield-gopt.inp -24.70417206 OK ( 7.38 sec) HF-dfield.inp -24.7040434 OK ( 3.58 sec) HF-dfield-debug.inp - OK ( 5.05 sec) HF-loc-field.inp -24.70412191 OK ( 3.79 sec) HF-loc-field-gopt.inp -24.72100063 OK ( 11.26 sec) HF-loc-field-debug.inp - OK ( 9.04 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-p-efield (94 of 343) done in 91.72 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ec-force N2_t01.inp -19.81197882 OK ( 3.79 sec) N2_t02.inp -19.92015749 OK ( 6.46 sec) N2_t03.inp -19.81227606 OK ( 5.26 sec) N2_t04.inp -19.91950765 OK ( 3.20 sec) N2_t05.inp -19.92196332 OK ( 5.27 sec) N2_t06.inp -19.81202341 OK ( 7.49 sec) N2_t07.inp -19.97100201 OK ( 3.16 sec) N2_t08.inp -20.08500709 OK ( 2.48 sec) N2_t08b.inp -20.08500712 OK ( 2.73 sec) N2_t09.inp -20.0881886 OK ( 4.26 sec) N2_t10.inp -20.09743648 OK ( 5.31 sec) N2_t11.inp -19.90321547 OK ( 8.26 sec) N2_t12.inp -19.92765989 OK ( 8.79 sec) N2_t13.inp -19.90313781 OK ( 7.50 sec) N2_t14.inp -19.92723221 OK ( 7.65 sec) N2_t15.inp -19.91843271 OK ( 1.72 sec) N2_t16.inp -19.9184327 OK ( 1.92 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ec-force (95 of 343) done in 85.25 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 3.56 sec) hcn_ts_r.inp 0.0841824083 OK ( 3.22 sec) hcn_ts_kdimer.inp -0.000664845 OK ( 2.92 sec) hcn_ts_fix_e.inp -0.0641024049 OK ( 6.51 sec) hcn_ts_fix_x.inp 1.22 OK ( 6.32 sec) hcn_ts_fix_y.inp -0.0003 OK ( 6.42 sec) hcn_ts_fix_z.inp - OK ( 6.34 sec) hcn_md.inp -16.50121472 OK ( 4.25 sec) hcn_meta_coord.inp -16.65113632 OK ( 4.69 sec) hcn_meta_chaincoord.inp -16.64019903 OK ( 4.64 sec) hcn_meta_chaincoord_kind.inp -16.64019903 OK ( 4.56 sec) H2O_meta_pop.inp -17.15519749 OK ( 4.20 sec) H2O_meta_langevin.inp -17.1684057 OK ( 5.30 sec) Au13ico_mtd.inp -433.3235579 OK ( 9.61 sec) Au12_rmsd_AB_mtd.inp -397.7948188 OK ( 6.64 sec) Au12_rmsd_A_mtd.inp -397.7760692 OK ( 6.66 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-gpw-2-3 (96 of 343) done in 85.83 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866 OK ( 3.44 sec) H2O-ls-emd-ewindow.inp 0.05293807928 OK ( 2.50 sec) H2O-ls-emd-ngs.inp -17.0255072 OK ( 1.22 sec) H2O-ls-rtp-bch.inp -17.08907707 OK ( 1.38 sec) H2O-ls-rtp.inp -17.08907733 OK ( 2.03 sec) H2O-ls-rtp-scf-restart.inp -17.08907733 OK ( 0.62 sec) H2O-ls-emd-scf-restart.inp -17.08906866 OK ( 0.85 sec) H2O-ls-emd-mcweeny.inp -17.08906866 OK ( 2.69 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987 OK ( 0.98 sec) emd-KG.inp -18.11820169 OK ( 1.74 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 ( 5.01 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372557 OK ( 29.96 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ls-rtp (97 of 343) done in 55.53 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-gpw-4 H2O-5.inp -17.14546536 OK ( 0.80 sec) H2O-6.inp -17.14603642 OK ( 0.39 sec) H2-geo-1.inp -0.5853180852 OK ( 0.59 sec) H2-geo-2.inp -1.123652437 OK ( 1.71 sec) H2-geo-3.inp -1.123645498 OK ( 1.46 sec) H2-geo-4.inp -1.091085736 OK ( 4.04 sec) H2-geo-5.inp -1.151548651 OK ( 8.83 sec) Cu.inp -64.51883503 OK ( 0.83 sec) H2O-debug-1.inp -8.120845918 OK ( 1.72 sec) H2O-debug-2.inp -16.00183627 OK ( 1.05 sec) H2O-debug-3.inp -15.74262975 OK ( 0.74 sec) H2O-debug-4.inp -15.74262975 OK ( 0.85 sec) H2O-debug-5.inp -0.5351298661 OK ( 3.71 sec) H2O-debug-6.inp -0.5351259941 OK ( 7.54 sec) H2O-debug-7.inp -34.0112205 OK ( 6.45 sec) C2H4-meta.inp -14.34735861 OK ( 0.80 sec) test-pdb.inp -115.7799696 OK ( 1.92 sec) H2O+SC.inp - OK ( 1.28 sec) spin_restraint.inp -4.638688025 OK ( 1.87 sec) H2O-meta_g.inp -17.16168354 OK ( 2.76 sec) H2O-meta_hydro.inp -77.65379786 OK ( 2.89 sec) H2O-7.inp -17.14737299 OK ( 1.11 sec) H2O_wavelet_free.inp -16.59417145 OK ( 0.83 sec) H2O_wavelet_free2.inp -16.58217277 OK ( 0.80 sec) H2O_wavelet_XZ.inp -16.58705135 OK ( 0.67 sec) NO2-EFG-1.inp 0.289520635 OK ( 0.64 sec) H2O-8.inp -16.99998002 OK ( 0.61 sec) H2O-9.inp -17.16151289 OK ( 3.29 sec) H.inp -0.4034550831 OK ( 0.59 sec) basis_none_1.inp -17.10569679 OK ( 3.55 sec) basis_none_2.inp -17.11076727 OK ( 2.03 sec) cell-1.inp -21.04955836 OK ( 0.69 sec) cell-2.inp -21.04965587 OK ( 0.63 sec) He3_multi_ddapc.inp -7.334966945 OK ( 1.06 sec) N.inp -9.66927782 OK ( 0.52 sec) N_notfixedMM.inp -9.660800479 OK ( 0.53 sec) h2o-otdiag.inp -17.09951347 OK ( 1.99 sec) h2o-diag.inp -16.10105776 OK ( 0.32 sec) h2o-diag-sub.inp -17.10796281 OK ( 0.63 sec) h2o-otdiag-lsd.inp -12.43939517 OK ( 2.25 sec) H2O-extpot.inp -17.14000272 OK ( 2.43 sec) H-extpot.inp 0.3675831492 OK ( 0.71 sec) H2O-analytic_vee.inp -17.16508983 OK ( 3.41 sec) H2O-read_cube.inp -17.16506959 OK ( 1.99 sec) 2H2O_meta_welltemp.inp -34.16302155 OK ( 1.92 sec) ND3_meta_welltemp.inp -11.80921592 OK ( 1.10 sec) H2O-gapw.inp - RUNTIME FAIL ( 1.81 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-gpw-4 (98 of 343) done in 88.35 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.13238101 OK ( 2.28 sec) H2_H2O_ec.inp -18.46410863 OK ( 3.52 sec) H2_H2O_ecprim.inp -18.40710254 OK ( 3.17 sec) 2H2O_ecmao.inp -34.08389017 OK ( 8.28 sec) 2H2O_ecmao2.inp -34.44371152 OK ( 6.51 sec) HF_ec_dipole.inp -24.89170604 OK ( 5.19 sec) HF_ec_voronoi.inp -24.89170604 OK ( 5.21 sec) HF2_ec_voronoi.inp -49.78971617 OK ( 5.59 sec) HF_ec_field.inp -24.8908706 OK ( 5.15 sec) H2O_ec_trs4.inp -17.29685308 OK ( 2.24 sec) N2_ec_tc2.inp -19.81476214 OK ( 2.60 sec) H2O_ec_sign.inp -17.29685203 OK ( 3.60 sec) H2O_ec_otdiag_gs.inp -17.21553387 OK ( 2.11 sec) H2O_ec_otdiag_atomic.inp -17.26295379 OK ( 2.39 sec) N2_ec.inp -19.90884525 OK ( 3.11 sec) H2O_ec.inp -17.26295379 OK ( 2.96 sec) H2_H2O_KSKGeH_AO_grad.inp 0.0199131 OK ( 6.77 sec) H2_H2O_KSKGeH_MO_grad.inp 0.02066929 OK ( 5.68 sec) H2_H2O_LSKGaH_AO_grad.inp 0.24253827 OK ( 1.91 sec) H2_H2O_LSKGaH_MO_grad.inp 0.24256217 OK ( 1.87 sec) H2_H2O_KSKGeH_AO_an.inp 195.0429852 OK ( 4.03 sec) H2_H2O_KSKGeH_MO_an.inp -0.9061007741 OK ( 10.67 sec) H2_H2O_LSKGaH_AO_an.inp 149.0079964 OK ( 2.81 sec) H2_H2O_LSKGaH_MO_an.inp 149.1078341 OK ( 2.50 sec) H2O_KSH_MO_an.inp 45.01181373 OK ( 1.54 sec) H2O_KSH_AO_numdiag.inp -2.41849782 OK ( 3.14 sec) N2_ec-hfx.inp -19.81584357 OK ( 3.46 sec) N2_ec-hfx-admm.inp -19.8434175 OK ( 7.14 sec) harris.inp - OK ( 4.60 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ec (99 of 343) done in 120.02 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-tddfpt-4 test01.inp 0.976371 OK ( 2.68 sec) test02.inp 1.02132 OK ( 5.43 sec) test03.inp 1.02132 OK ( 5.30 sec) test04.inp 1.02641 OK ( 6.81 sec) test05.inp 1.01974 OK ( 7.12 sec) test06.inp 1.02171 OK ( 8.41 sec) test07.inp 1.01792 OK ( 5.63 sec) test08.inp 1.0312 OK ( 7.29 sec) test09.inp 1.01371 OK ( 7.61 sec) test10.inp 0.997064 OK ( 5.61 sec) test11.inp 1.05541 OK ( 7.07 sec) test12.inp 1.05058 OK ( 5.72 sec) test13.inp 1.05541 OK ( 5.58 sec) test14.inp 1.05058 OK ( 4.05 sec) test15.inp 1.09231 OK ( 7.86 sec) test16.inp 1.06367 OK ( 6.75 sec) test17.inp 1.70669 OK ( 3.81 sec) test18.inp 1.6967 OK ( 4.49 sec) test19.inp 1.21034 OK ( 5.05 sec) test20.inp 1.20983 OK ( 4.11 sec) test21.inp 1.05522 OK ( 5.49 sec) test22.inp 1.09138 OK ( 6.16 sec) test23.inp - RUNTIME FAIL ( 8.54 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-tddfpt-4 (100 of 343) done in 136.56 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-hfx H2O-hfx-1.inp - RUNTIME FAIL ( 2.66 sec) H2O-hfx-2.inp - RUNTIME FAIL ( 2.51 sec) H2O-hfx-3.inp - RUNTIME FAIL ( 2.64 sec) CH-hfx-md.inp - RUNTIME FAIL ( 2.84 sec) CH-hfx-md-2.inp - RUNTIME FAIL ( 2.81 sec) H2O_pw.inp -3.720418863 OK ( 2.32 sec) H2O_pw_a.inp -3.727011471 OK ( 2.38 sec) H2O_pw_b.inp -1.904670647 OK ( 1.91 sec) 4H2O-disk.inp - RUNTIME FAIL ( 4.77 sec) 4H2O-mix-disk-ram.inp - RUNTIME FAIL ( 4.75 sec) 4H2O-mix-disk-ram-on-the-fly.inp - RUNTIME FAIL ( 7.40 sec) H2-hfx-rtp.inp -0.7669353208 OK ( 2.01 sec) H2-hfx-emd.inp -0.7669356591 OK ( 3.09 sec) H2O-hfx-emd.inp -16.87592804 OK ( 10.69 sec) H2O-hfx-emd-restart.inp -16.87592804 OK ( 6.45 sec) H2O-hfx-emd-ngs.inp -15.41490258 OK ( 7.10 sec) H2O-hfx-atprop.inp -16.95511513 OK ( 1.59 sec) H2O-hfx-ls-emd.inp -16.83980279 OK ( 7.18 sec) H2O-hfx-ls-rtp.inp -16.83980778 OK ( 3.44 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778 OK ( 3.36 sec) H2O-hfx-ls-emd-bch.inp -16.8398024 OK ( 6.37 sec) H2O-hfx-ls-emd-ngs.inp -16.74965229 OK ( 8.28 sec) H2-full.inp -8.522369091 OK ( 2.81 sec) H2-ADMM-full.inp -8.855712553 OK ( 3.66 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-hfx (101 of 343) done in 103.03 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -663.3972841 OK ( 36.46 sec) tyrosine_NVT.inp -481.7160599 OK ( 8.00 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QMMM/SE/regtest-force-mixing (102 of 343) done in 44.45 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.517980839 OK ( 5.71 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.517980835 OK ( 16.72 sec) H2O-ADMMP-OPTX.inp -16.85527517 OK ( 1.98 sec) H2O-ADMMS.inp -16.85334184 OK ( 2.68 sec) H2O-ADMMQ_debug_forces.inp -16.86300164 OK ( 19.94 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183 OK ( 28.45 sec) O2-triplett-ADMMS.inp -31.21968911 OK ( 5.13 sec) H2O-ADMMS-OPTX.inp -16.85655784 OK ( 2.38 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-admm-qps (103 of 343) done in 82.97 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 1.12 sec) H2O_pao_exp.inp -17.20270083 OK ( 7.52 sec) H2O_pao_fock.inp -17.20270081 OK ( 17.34 sec) H2O_pao_rotinv.inp -17.20269213 OK ( 41.75 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 0.53 sec) H2O_pao_gth.inp -17.20268475 OK ( 17.54 sec) H2O_pao_equi.inp -17.20270084 OK ( 7.57 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 0.67 sec) H2O_pao_exp_cluster_sp.inp -17.20270059 OK ( 0.51 sec) H2O_pao_exp_sp.inp -17.2027011 OK ( 0.50 sec) H2O_pao_exp_cluster_MD.inp -17.20232034 OK ( 16.65 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 3.55 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 5.70 sec) H2O_pao_rotinv_hybrid.inp -17.20269407 OK ( 15.82 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 1.98 sec) H2O_pao_equi_hybrid.inp -17.20270083 OK ( 3.50 sec) H2O_ref2.inp -17.20282238 OK ( 0.98 sec) H2O_pao_rotinv_restart.inp -17.20281135 OK ( 0.98 sec) H2O_pao_check_grad.inp - OK ( 8.90 sec) H2O_pao_mixing.inp -17.20469795 OK ( 9.52 sec) H2O_pao_minimal.inp -17.14003123 OK ( 1.25 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-pao-2 (104 of 343) done in 163.90 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-plus_u H2O-rks-diag.inp 0.008103881426 OK ( 1.51 sec) H2O-rks-otcg.inp 0.008104246192 OK ( 1.94 sec) H2O-uks-diag.inp 0.007082609769 OK ( 1.46 sec) H2O-uks-otcg.inp 0.007082567448 OK ( 2.59 sec) H2O-rks-diag-mulliken.inp 0.0401646103 OK ( 1.49 sec) H2O-rks-otcg-mulliken.inp 0.04016161494 OK ( 4.27 sec) H2O-uks-diag-mulliken.inp 0.04340509184 OK ( 1.62 sec) H2O-uks-otcg-mulliken.inp 0.04340807378 OK ( 7.02 sec) H2O-rks-diag-lowdin.inp 0.07674874415 OK ( 0.77 sec) H2O-rks-otcg-lowdin.inp 0.07674870925 OK ( 0.34 sec) H2O-uks-diag-lowdin.inp 0.08364867485 OK ( 0.91 sec) H2O-uks-otcg-lowdin.inp 0.08365011953 OK ( 1.08 sec) H2O-rks-u_ramping.inp 0.04016157905 OK ( 4.36 sec) H2O-uks-u_ramping.inp 0.0401667256 OK ( 7.14 sec) H2O-rks-u_ramping_reset.inp 0.04016030368 OK ( 5.91 sec) H2O-uks-u_ramping_reset.inp 0.04016518519 OK ( 9.46 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-plus_u (105 of 343) done in 51.88 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-rtp-4 H2O-delta-mag.inp - RUNTIME FAIL ( 3.01 sec) H2O-delta-lenrep.inp - RUNTIME FAIL ( 2.98 sec) H2O-vg.inp - RUNTIME FAIL ( 3.01 sec) H2O-delta-velrepr.inp - RUNTIME FAIL ( 4.61 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-rtp-4 (106 of 343) done in 13.61 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/ATOM/regtest-pseudo C-HF-q4.inp 7.454122839 OK ( 9.23 sec) C-HF-q4-semi.inp 7.453233046 OK ( 6.00 sec) C-rsPBE-q4-semi.inp 7.373875986 OK ( 7.44 sec) C-rsPBE-q4-num.inp 7.373875955 OK ( 3.49 sec) C-rsPBE-q4-num-herm.inp 7.373875905 OK ( 2.60 sec) H-B3LYP-q1.inp 2.542862911 OK ( 8.84 sec) O-B97-q6.inp 30.48191878 OK ( 10.29 sec) O-PBE0-q6.inp 2038.860377 OK ( 6.05 sec) O_KG.inp 0.09385716532 OK ( 0.09 sec) C_nlcc_1.inp -6.84135038 OK ( 0.10 sec) C_nlcc_2.inp -6.886838337 OK ( 0.32 sec) C_nlcc_3.inp 21.52185478 OK ( 5.38 sec) C_nlcc_4.inp 1463.235848 OK ( 15.84 sec) upf1.inp -5.352864658 OK ( 0.51 sec) upf2.inp -5.36388612 OK ( 0.38 sec) ecp1.inp -5.362932802 OK ( 0.09 sec) ecp2.inp -5.362932802 OK ( 0.09 sec) ecp3.inp -14.88276637 OK ( 0.11 sec) C_basis1.inp -37.74772165 OK ( 0.23 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 ( 0.50 sec) C_grb2.inp -5.360945665 OK ( 0.48 sec) Li_NLCC.inp 0.5527955347 OK ( 1.56 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/ATOM/regtest-pseudo (107 of 343) done in 79.89 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ot C2H4-init.inp -12.67942274 OK ( 0.38 sec) C2H4.inp -13.40449179 OK ( 1.51 sec) He2_ddapc_constraint.inp -5.124097176 OK ( 1.84 sec) He2_ddapc_constraint-2.inp -45.93926051 OK ( 1.82 sec) He2_ddapc_constraint-3.inp -6.837364081 OK ( 2.13 sec) He2_none.inp -5.143076556 OK ( 0.95 sec) He2_none_full_all.inp -5.146334194 OK ( 2.09 sec) He2_none_full_single.inp -5.146352965 OK ( 1.81 sec) He2_none_full_inverse.inp -5.146353215 OK ( 1.83 sec) He2_lumos.inp - OK ( 5.62 sec) H2O-geo-ot-evals.inp -16.7977986 OK ( 0.79 sec) H2O-geo-ot-mols.inp -33.56384349 OK ( 1.35 sec) H2O-geo-ot-pdos.inp -17.11010057 OK ( 2.69 sec) H2O-geo-pdos.inp -17.11090886 OK ( 2.11 sec) H2O-geo-pdos_comp.inp -17.11090886 OK ( 3.65 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057 OK ( 4.47 sec) H2O-geo-pdos_comp_list.inp -17.11090886 OK ( 3.76 sec) H2O-geo-ot-lumo-all.inp -17.08951227 OK ( 2.88 sec) sic_ddapc_rt.inp -13.49756236 OK ( 1.04 sec) He2_ddapc_constraint-4.inp -5.113069845 OK ( 1.78 sec) H2-BECKE-MD.inp -1.223433532 OK ( 6.86 sec) H2-diffBECKE-ET_coupling.inp -1.242579463 OK ( 4.08 sec) sic_energy.inp -16.68885651 OK ( 0.45 sec) C2H4-elf.inp -13.40989428 OK ( 1.01 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 ( 0.23 sec) He_a_y.inp -2.798929886 OK ( 0.25 sec) He_a_z.inp -2.798929886 OK ( 0.22 sec) H2O-geo-dos-1.inp -17.11090886 OK ( 2.25 sec) H2O-geo-dos-2.inp -17.11090886 OK ( 2.34 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ot (108 of 343) done in 63.05 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-grad-1 H2O_grad_mme.inp -16.76697307 OK ( 8.09 sec) H2O_grad_gpw.inp -16.99004949 OK ( 8.12 sec) H2O_grad_gpw_single_group.inp -16.99004949 OK ( 8.54 sec) HF_dipole.inp -24.66045466 OK ( 6.02 sec) H2_H2_no_freeHFX.inp -2.307710999 OK ( 4.89 sec) H2_MP2_debug.inp -1.146241032 OK ( 14.27 sec) H2O_grad_ri-hfx.inp -16.76437041 OK ( 7.31 sec) H2O_grad_blksize.inp -16.99004949 OK ( 9.67 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-mp2-grad-1 (109 of 343) done in 66.91 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/Fist/regtest-7-1 uo2_shell_nve.inp -118.5207986 OK ( 1.37 sec) uo2_shell_nve_r.inp -118.5271868 OK ( 1.45 sec) uo2_shell_nvt.inp -118.4916179 OK ( 1.44 sec) uo2_shell_nvt_res.inp -118.4522337 OK ( 2.19 sec) uo2_shell_nvt_res_2.inp -118.4563662 OK ( 2.21 sec) uo2_shell_npti_b.inp -118.4746018 OK ( 1.60 sec) uo2_shell_npti.inp -118.4799803 OK ( 1.43 sec) uo2_shell_npt300.inp -118.4805435 OK ( 1.43 sec) uo2_shell_npt_msd.inp -118.5007665 OK ( 0.13 sec) uo2_nvt-1.inp -14.81870643 OK ( 0.26 sec) uo2_nvt.inp -14.81239534 OK ( 0.24 sec) uo2_nvt_0.inp -0.400382176 OK ( 0.63 sec) uo2_nvt_1.inp -7.090952132 OK ( 0.15 sec) uo2_nvt_2.inp -7.086975166 OK ( 0.58 sec) uo2_nvt_3.inp -7.079331274 OK ( 0.59 sec) uo2_nvt_4.inp -7.083256549 OK ( 0.59 sec) uo2_shell_nvt_shnose.inp -118.4908395 OK ( 1.33 sec) uo2_shell_nvt_shnose_r.inp -118.4569796 OK ( 1.40 sec) uo2_shell_nvt_shnose_b.inp -118.4801594 OK ( 1.47 sec) uo2_shell_nvt_shnose_c.inp -118.4826098 OK ( 1.34 sec) uo2_shell_nvt_shnosemass.inp -118.4801594 OK ( 1.45 sec) uo2_shell_nvt_shnosemass_r.inp -118.4393371 OK ( 1.64 sec) uo2_shell_nve_shnose.inp -118.4865997 OK ( 2.17 sec) uo2_shell_nvt_tkind.inp -118.4916179 OK ( 1.30 sec) uo2_shell_nvt_tkind_1.inp -118.4916179 OK ( 1.33 sec) uo2_shell_nvt_shCSVR.inp -118.475372 OK ( 1.36 sec) uo2_shell_nvt_shCSVR_NOSE.inp -118.4908395 OK ( 1.40 sec) uo2_shell_nvt_shCSVR_R.inp -118.4341293 OK ( 1.40 sec) uo2_shell_npe_1.inp -118.5204831 OK ( 1.43 sec) uo2_shell_npe_2.inp -118.4831922 OK ( 1.51 sec) uo2_shell_npe_2res.inp -118.4476114 OK ( 1.69 sec) uo2_shell_npe_3.inp -118.5126748 OK ( 1.51 sec) uo2_shell_npe_4.inp -118.5129457 OK ( 1.60 sec) uo2_shell_npe_5.inp -118.4817555 OK ( 1.56 sec) uo2_shell_npe_6.inp -118.4832738 OK ( 1.55 sec) uo2_shell_nve_vdt.inp -118.5287147 OK ( 3.25 sec) uo2_shell_nve_vdt_r.inp -118.5253194 OK ( 3.34 sec) uo2_shell_npt_vdt.inp -118.2649701 OK ( 3.58 sec) uo2_shell_npt_vdt_2.inp -117.9980803 OK ( 3.68 sec) uo2_shell_nve_dsc.inp -117.6743976 OK ( 2.64 sec) uo2_shell_npt_dsc.inp -118.0682365 OK ( 6.10 sec) uo2_shell_nve_zbl.inp -118.4823043 OK ( 2.55 sec) uo2_shell_nve_cascade.inp -118.4976939 OK ( 2.57 sec) UO2-4x4x4-core-forces.inp - OK ( 1.09 sec) UO2-4x4x4-core-shell-debug.inp 2.285453e-06 OK ( 1.22 sec) UO2-4x4x4-shell-forces.inp - OK ( 1.16 sec) UO2-4x4x4-autofit.inp -948.2409502 OK ( 1.24 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.17 sec) UO2-2x2x2-conn_user_nvt.inp -77.45103639 OK ( 0.31 sec) UO2-2x2x2-coord-0.inp -77.46109647 OK ( 0.17 sec) UO2-2x2x2-coord-1.inp -77.46109647 OK ( 0.18 sec) UO2-2x2x2-coord-2.inp -77.46109647 OK ( 0.20 sec) UO2-2x2x2-coord-3.inp -77.46109647 OK ( 0.22 sec) UO2-2x2x2-coord-scaled-1.inp -77.46109648 OK ( 0.19 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/Fist/regtest-7-1 (110 of 343) done in 78.61 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802 OK ( 8.71 sec) Ar_mixed_planar.inp -21.07446762 OK ( 7.59 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642934 OK ( 1.37 sec) Ar_spatial_dep_dielec.inp -33.08869361 OK ( 6.46 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806 OK ( 17.05 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ps-implicit-1-3 (111 of 343) done in 41.20 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324627 OK ( 16.10 sec) H2O_mixed_periodic_planar.inp -17.23057684 OK ( 17.97 sec) H2O_spatial_rho_dep_dielec.inp -17.2244645 OK ( 9.90 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ps-implicit-2-2 (112 of 343) done in 43.96 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-gpw-8 bug_ai_moments.inp 0.2839176 OK ( 0.42 sec) si8_broy_stm.inp -30.92831595 OK ( 2.58 sec) si8_broy_wc.inp 1902.346144 OK ( 2.03 sec) si8_broy_wc_crazy.inp 149.4749286 OK ( 3.15 sec) si8_broy_wc_crazy_ene.inp 154.1072049 OK ( 3.06 sec) si8_broy_dav_t300.inp -30.97124289 OK ( 2.64 sec) si8_broy_dav_t300_r.inp -31.06536105 OK ( 3.74 sec) si8_broy_dav_t5000_r.inp -31.15851464 OK ( 2.59 sec) si8_broy_dav_t300_lsd.inp -30.97300207 OK ( 4.81 sec) si8_broy_std_md.inp -31.06548771 OK ( 6.41 sec) si8_broy_dav_md.inp -31.07283551 OK ( 6.56 sec) si8_broy_davsparse_md.inp -31.06607603 OK ( 6.23 sec) si8_broy_ch.inp -30.95911274 OK ( 4.98 sec) mao_1.inp -34.30168602 OK ( 6.83 sec) mao_2.inp -34.30168602 OK ( 6.67 sec) mao_3.inp -34.30168602 OK ( 7.14 sec) mao_4.inp -16.76483187 OK ( 7.71 sec) mao_5.inp -17.15424637 OK ( 2.05 sec) local_energy.inp -34.30165996 OK ( 2.61 sec) local_stress.inp -31.06560243 OK ( 8.28 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-gpw-8 (113 of 343) done in 90.47 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-gpw-3 H+.inp 0.01842623371 OK ( 0.41 sec) H+.TI.inp 0.01842623371 OK ( 0.38 sec) He2H-.inp -0.6421958419 OK ( 0.35 sec) H+-bloechl.inp 0.01842328533 OK ( 0.29 sec) He2H-bloechl-md.inp -0.5385580772 OK ( 0.53 sec) He2H-bloechl.inp -0.3399844872 OK ( 0.26 sec) H2O-bloechl.inp -17.15579834 OK ( 1.68 sec) H2O-bloechl-Spl.inp -17.15578543 OK ( 1.80 sec) H2O-bloechl-restraint.inp -17.14839328 OK ( 2.01 sec) CN.inp 0.751382 OK ( 0.44 sec) rsgrid-dist-1.inp -1.71460241 OK ( 1.65 sec) 2H2O_bsse.inp -0.000221 OK ( 1.09 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.73 sec) 3H2O_bsse.inp -1.271011 OK ( 2.33 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.36 sec) OH-H2O-bsse.inp -0.112213 OK ( 4.52 sec) H2O-langevin-1.inp -17.14549194 OK ( 0.79 sec) H2O-langevin-2.inp -17.14566019 OK ( 0.59 sec) H2O-ref-1.inp -17.14023455 OK ( 0.82 sec) H2O-ref-2.inp -17.14023456 OK ( 0.57 sec) H2O-ata.inp -17.14619625 OK ( 0.69 sec) CN-lowdin.inp 1 OK ( 0.42 sec) H-ROKS.inp -0.4743734409 OK ( 0.50 sec) N-ROKS.inp -9.728618982 OK ( 0.62 sec) O2-ROKS.inp -31.8628925 OK ( 2.08 sec) H+solv1.inp -0.1046040392 OK ( 1.44 sec) H2O-solv.inp -14.76967242 OK ( 1.60 sec) H2O-solv2.inp -14.76967242 OK ( 1.54 sec) H2O-xc_none.inp -13.34544294 OK ( 1.19 sec) dynamics.inp -15.53408184 OK ( 0.43 sec) CH3OH.inp - OK ( 0.40 sec) rsgrid-dist-2.inp -17.15330029 OK ( 1.17 sec) rsgrid-dist-3.inp -16.47649111 OK ( 1.64 sec) dynamics-2.inp -17.19699428 OK ( 1.50 sec) ghost_overlap.inp -17.10554013 OK ( 1.03 sec) ghost_overlap_vdw.inp -17.1056153 OK ( 1.02 sec) NO2-mulliken.inp 1 OK ( 1.86 sec) NO2-lowdin.inp 1 OK ( 1.80 sec) O2-UKS-GPW-relax_multip.inp -31.8650921 OK ( 0.60 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069 OK ( 3.49 sec) O2-UKS-OTdiag-relax_multip.inp -31.8650921 OK ( 12.82 sec) CeO2.inp -53.63329866 OK ( 1.96 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-gpw-3 (114 of 343) done in 63.40 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408423 OK ( 3.95 sec) wfn_mix_1.inp -16.04727679 OK ( 1.66 sec) wfn_mix_2.inp -17.19408423 OK ( 6.61 sec) wfn_mix_loc-0.inp -17.18852592 OK ( 5.23 sec) wfn_mix_loc-1.inp -16.86459884 OK ( 2.71 sec) wfn_mix_loc_mark-0.inp -17.18852592 OK ( 5.41 sec) wfn_mix_loc_mark-1.inp -16.75084005 OK ( 1.48 sec) H2O_excit_emd.inp -16.6780673 OK ( 5.03 sec) H2O-delta-01.inp -16.81088193 OK ( 9.15 sec) H2O-delta-02.inp -17.17819891 OK ( 4.22 sec) H2O-delta-03.inp -16.81088186 OK ( 8.80 sec) H2O-delta-04.inp -17.17819855 OK ( 4.24 sec) H2O_added_mos_emd.inp -17.16616426 OK ( 2.44 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-rtp-3 (115 of 343) done in 60.93 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QMMM/QS/regtest-1 Ar-qmmm.inp -5.238772053 OK ( 0.34 sec) H2O-qmmm-gauss-1.inp -16.70851092 OK ( 4.24 sec) H2O-qmmm-gauss-2.inp -16.8618885 OK ( 0.69 sec) H2O-qmmm-gauss-3.inp -16.83342021 OK ( 0.81 sec) H2O-qmmm-gauss-4.inp -16.82015049 OK ( 1.37 sec) H2O-qmmm-gauss-5.inp -16.8618885 OK ( 0.66 sec) H2O-qmmm-gauss-6.inp -16.78375982 OK ( 0.63 sec) H2O-qmmm-gauss-7.inp -16.8989648 OK ( 0.63 sec) H2O-qmmm-gauss-8.inp -16.87501328 OK ( 0.62 sec) H2O-qmmm-gauss-9.inp -16.69361999 OK ( 0.53 sec) H2O-qmmm-gauss-10.inp -16.76034008 OK ( 0.44 sec) H2O-qmmm-gauss-11.inp -16.59777214 OK ( 0.85 sec) H2O-qmmm-gauss-12.inp -16.85836829 OK ( 0.66 sec) H2O-qmmm-gauss-13.inp -16.67363982 OK ( 1.11 sec) H2O-qmmm-none-1.inp -16.89848143 OK ( 1.02 sec) H2O-qmmm-gauss-14.inp -17.18084344 OK ( 2.71 sec) H2O-qmmm-gauss-15.inp -17.15910596 OK ( 0.69 sec) H2O-qmmm-gauss-16.inp -17.18081304 OK ( 1.17 sec) H2O-qmmm-gauss-17.inp -17.18082639 OK ( 1.18 sec) H2O-qmmm-gauss-18.inp -17.43281064 OK ( 1.87 sec) H2O-qmmm-gauss-19.inp -17.43281064 OK ( 1.85 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414 OK ( 10.29 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.1955262 OK ( 14.13 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QMMM/QS/regtest-1 (116 of 343) done in 48.50 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756106 OK ( 20.17 sec) H2plus2_implicit_md.inp -0.4805707795 OK ( 13.58 sec) Hplus_dbl_cstr_md.inp -0.2405568842 OK ( 6.95 sec) H2O_dbl_cstr_otcg.inp -17.21985838 OK ( 7.97 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-ps-implicit-2-1 (117 of 343) done in 48.67 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/Fist/regtest-12 water_3_dist_2.inp -0.000146090953 OK ( 0.77 sec) water_3_dist_3.inp 0.001256719512 OK ( 0.79 sec) water32_hbonds_3.inp -0.01539837161 OK ( 0.18 sec) water32_hbonds_4.inp -0.03060673736 OK ( 0.14 sec) water_massive.inp -6.436711301 OK ( 1.29 sec) water_3_dist_startC.inp -0.0001451899739 OK ( 0.88 sec) acn-3.inp - OK ( 0.99 sec) H2O-fixd-rest.inp 0.002703398955 OK ( 0.23 sec) H2O-fixd-rest-2.inp 0.001136167678 OK ( 0.25 sec) H2O-restraint_1.inp 0.003024104397 OK ( 0.22 sec) H2O-restraint_2.inp 0.005490277321 OK ( 0.23 sec) ethene_colv3.inp 0.004442206606 OK ( 0.73 sec) nh3_4x6_fixd.inp -0.6144864768 OK ( 0.37 sec) water_3_g3x3_fxd.inp -0.0001516805424 OK ( 0.46 sec) test_pair.inp -0.138093944 OK ( 0.09 sec) test_ub1.inp 3.217393655 OK ( 0.08 sec) test_ub2.inp 2.58076086 OK ( 0.08 sec) mfi.inp 0.4338551681 OK ( 0.88 sec) water_3_dist_inter.inp 0.003135908313 OK ( 0.79 sec) water_3_dist_inter2.inp -0.0001504164311 OK ( 0.80 sec) water_3_dist_mix.inp 0.002370362958 OK ( 0.73 sec) H2O-constr_1_ext.inp -2.152502332e-05 OK ( 0.20 sec) H2O-restraint_1_ext.inp 0.003024104397 OK ( 0.20 sec) nh3_4x6_ext.inp -0.448911309 OK ( 0.37 sec) nh3_r4x6_ext.inp -0.4483195094 OK ( 0.42 sec) water_3_g3x3_ext.inp 0.003856618103 OK ( 0.72 sec) water_3_rg3x3_ext.inp 0.001134477568 OK ( 0.73 sec) H2OFe-5_75-3.inp -4.684421864 OK ( 0.80 sec) H2OFe-5_75-4.inp -4.637099051 OK ( 0.79 sec) H2OFe-5_75-5.inp -4.637099051 OK ( 0.80 sec) H2OFe-5_75-6.inp -4.841202702 OK ( 0.84 sec) H2OFe-5_75-7.inp -5.065014024 OK ( 0.83 sec) water_3_dist_2_restr.inp 0.0007059662041 OK ( 0.72 sec) interface.inp -0.5822429949 OK ( 0.15 sec) interface-2.inp - OK ( 0.14 sec) mfi_geo.inp 0.1229559807 OK ( 0.57 sec) mfi_geo2.inp 0.0119785072 OK ( 0.94 sec) mfi_geo3.inp 3.9863e-06 OK ( 1.35 sec) nh3_fixd_x.inp -0.5519559553 OK ( 0.63 sec) nh3_fixd_xy.inp -0.5582159025 OK ( 0.63 sec) nh3_fixd_y.inp -0.5467659097 OK ( 0.62 sec) nh3_fixd_z.inp -0.5588738068 OK ( 0.63 sec) argon_opt_cell.inp -0.1961397964 OK ( 7.55 sec) argon_opt_cell_ks.inp -0.1951723639 OK ( 6.88 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.84 sec) Si_tersoff.inp -4.927865245 OK ( 2.01 sec) nptf_ortho.inp -1.680093648 OK ( 0.42 sec) nptf_ortho_screen.inp -1.680870798 OK ( 0.40 sec) bonded-1.inp 0.00163326996 OK ( 0.18 sec) bonded-2.inp -0.3217066708 OK ( 0.16 sec) ch4legendre.inp 0.0003377303299 OK ( 0.09 sec) bonded-3.inp 0.00168535489 OK ( 0.15 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/Fist/regtest-12 (118 of 343) done in 42.76 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-pao-1 H2_ref.inp -1.160920967 OK ( 0.78 sec) H2_pao_exp.inp -1.16092089 OK ( 10.57 sec) H2_pao_fock.inp -1.160920879 OK ( 9.67 sec) H2_pao_rotinv.inp -1.160920882 OK ( 2.69 sec) H2_pao_gth.inp -1.160920854 OK ( 5.85 sec) H2_pao_equi.inp -1.16092089 OK ( 10.22 sec) H2_pao_MD.inp -1.160856221 OK ( 3.75 sec) H2_pao_exp_checkgrad.inp - OK ( 1.41 sec) H2_pao_fock_checkgrad.inp - OK ( 2.73 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.70 sec) H2_pao_gth_checkgrad.inp - OK ( 5.46 sec) H2_pao_equi_checkgrad.inp - OK ( 1.61 sec) H2_pao_fock_checkforces.inp - OK ( 2.37 sec) H2_pao_rotinv_checkforces.inp - OK ( 2.32 sec) H2O_hybrid_ML.inp -17.18737892 OK ( 1.05 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-pao-1 (119 of 343) done in 62.17 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 681.085 OK ( 4.66 sec) O2-UKS-NMR-2.inp 681.443 OK ( 4.61 sec) O2-UKS-NMR-3.inp 681.339 OK ( 4.04 sec) O2-UKS-NMR-4.inp 714.19 OK ( 1.86 sec) O2-UKS-NMR-5.inp 681.487 OK ( 4.47 sec) O2-UKS-NMR-6.inp 681.439 OK ( 4.45 sec) O2-UKS-NMR-7.inp 681.084 OK ( 4.58 sec) O2-UKS-NMR-8.inp 681.472 OK ( 4.47 sec) O2-UKS-NMR-9.inp 681.339 OK ( 3.99 sec) O2-UKS-NMR-10.inp 681.242 OK ( 4.38 sec) O2-UKS-NMR-11.inp 681.439 OK ( 4.39 sec) O2-UKS-NMR-12.inp 683.736 OK ( 4.35 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-nmr-uks-1 (120 of 343) done in 50.26 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/SE/regtest-3-2 H2_check.inp -0.0371156628 OK ( 0.09 sec) O2.inp -23.35034419 OK ( 1.82 sec) H2O-3.inp -23.37414918 OK ( 6.66 sec) N3-rp_colvar.inp -270.2156344 OK ( 6.82 sec) Periclase.inp -44.9984819 OK ( 2.71 sec) Periclase_2.inp -42.82308223 OK ( 5.75 sec) H2O-MNDO-KDSOd.inp -351.3790806 OK ( 2.37 sec) LM-KSDO.inp -5270.281693 OK ( 3.49 sec) LM-KSDO-D.inp -5270.377102 OK ( 5.17 sec) SiO2.inp -2190.754856 OK ( 6.82 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/SE/regtest-3-2 (121 of 343) done in 41.70 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-xc 1He_PBE.inp -2.892132545 OK ( 0.09 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 ( 0.08 sec) 1Ne_PBEsol.inp -128.4920821 OK ( 0.07 sec) 1Ne_PBE0.inp -128.8360414 OK ( 0.08 sec) 1Ne_PBEsol0.inp -128.5969814 OK ( 0.08 sec) 1H2_PBE.inp -1.158884432 OK ( 8.04 sec) 3H2_PBE.inp -0.7952706724 OK ( 12.80 sec) 1H2_PBEsol.inp -1.140600615 OK ( 7.72 sec) 3H2_PBEsol.inp -0.7757007453 OK ( 13.07 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-xc (122 of 343) done in 42.51 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.623765 OK ( 2.32 sec) ZrF2-PM6.inp -986.0593459 OK ( 0.65 sec) Hg_cat.inp -17.608732 OK ( 0.15 sec) Hg_dicat.inp 679.8632992 OK ( 0.08 sec) Hg_dicat2.inp 679.8632992 OK ( 0.09 sec) Hg_dicat3.inp 679.8632992 OK ( 0.07 sec) Fe2.inp -841.181107 OK ( 0.61 sec) FeC.inp -545.0581636 OK ( 0.30 sec) FeH_1cat.inp -427.8308881 OK ( 0.28 sec) FeH_7cat.inp -144.3256927 OK ( 0.26 sec) FeH_8cat.inp -46.77363825 OK ( 0.29 sec) FeH_9cat.inp 11798.83944 OK ( 0.10 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33142 OK ( 1.91 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.623765 OK ( 2.01 sec) CH3Cl2.inp -675.2459016 OK ( 1.10 sec) c2h5cl.inp -567.9566287 OK ( 10.35 sec) sio2.inp -655.2614716 OK ( 3.44 sec) stp1.inp -1789.847133 OK ( 0.22 sec) stp2.inp -1866.81 OK ( 0.23 sec) stp3.inp -1830.577374 OK ( 0.23 sec) stp4.inp -1855.59206 OK ( 0.22 sec) stp6.inp -1789.847133 OK ( 0.18 sec) scan_zn_1w_cp2k.inp -282.3112995 OK ( 1.84 sec) zn_1w_debug.inp -329.2945494 OK ( 9.39 sec) H2O-32.inp -10178.11028 OK ( 2.73 sec) O2-UKS-MNDO-relax_multip.inp -641.5977811 OK ( 0.33 sec) 2h2o_disp1.inp -649.0517455 OK ( 0.16 sec) 2h2o_disp2.inp -649.0517455 OK ( 0.17 sec) 2h2o_disp3.inp -649.1404769 OK ( 0.34 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/SE/regtest-2-2 (123 of 343) done in 40.03 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-gw-kpoints G0W0_kpoints_in_self_energy.inp 12.8664 OK ( 8.58 sec) G0W0_kpoints_in_self_energy_at_HSE06.inp 13.3763 OK ( 9.13 sec) G0W0_kpoints_in_self_energy_RI_overlap.inp 12.5625 OK ( 7.40 sec) G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp 15.5355 OK ( 5.49 sec) G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp 15.6116 OK ( 6.81 sec) G0W0_kpoints_in_self_energy_gap_printing.inp 18.7207 OK ( 7.83 sec) G0W0_kpoints_in_self_energy_open_shell.inp 14.0599 OK ( 5.40 sec) G0W0_kpoints_in_self_energy_open_shell.inp 27.6374 OK ( 3.79 sec) G0W0_IH_SOC.inp 17.2636 OK ( 2.66 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-gw-kpoints (124 of 343) done in 57.08 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-rtp-5 H2O-dens-pulse-1.inp -17.16754063 OK ( 1.87 sec) H2O-dens-pulse-2.inp -17.17094396 OK ( 1.79 sec) H2O-dens-pulse-3.inp - RUNTIME FAIL ( 2.17 sec) H2O-dens-pulse-4.inp - RUNTIME FAIL ( 2.19 sec) H2O-dens-pulse-5.inp - RUNTIME FAIL ( 3.32 sec) H2O-uks-dens-pulse-1.inp -17.16754063 OK ( 3.59 sec) H2O-uks-dens-pulse-2.inp -17.17094397 OK ( 3.49 sec) H2O-uks-dens-pulse-3.inp - RUNTIME FAIL ( 2.77 sec) H2O-uks-dens-pulse-4.inp - RUNTIME FAIL ( 2.85 sec) H2O-uks-dens-pulse-5.inp - RUNTIME FAIL ( 2.91 sec) H2O-charged-dens-pulse-1.inp -16.80277137 OK ( 4.01 sec) H2O-charged-dens-pulse-2.inp -16.80344506 OK ( 3.64 sec) H2O-charged-dens-pulse-3.inp - RUNTIME FAIL ( 3.01 sec) H2O-charged-dens-pulse-4.inp - RUNTIME FAIL ( 3.09 sec) H2O-charged-dens-pulse-5.inp - RUNTIME FAIL ( 3.09 sec) H2O-wfn-mix-dens-pulse-1.inp -16.80397943 OK ( 18.70 sec) H2O-mom-dens-pulse-1.inp -16.77310344 OK ( 8.34 sec) H2O-periodic-dens-pulse-1.inp -17.17071489 OK ( 4.24 sec) H2O-periodic-dens-pulse-2.inp -17.16724674 OK ( 4.36 sec) si8-smearing-rtp-dens.inp -32.38438018 OK ( 15.14 sec) si8-smearing-rtp-dens-pulse-1.inp -30.86382482 OK ( 15.27 sec) H2O-dens-restart.inp -17.17842705 OK ( 0.67 sec) H2O-uks-dens-restart.inp -17.17842705 OK ( 1.13 sec) H2O-charged-dens-restart.inp -16.81087707 OK ( 1.17 sec) H2O-periodic-dens-restart.inp -17.17819966 OK ( 1.56 sec) si8-smearing-rtp-dens-restart.inp -32.37909123 OK ( 6.74 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-rtp-5 (125 of 343) done in 121.13 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-almo-2 almo-fullx.inp -137.6538696 OK ( 2.78 sec) almo-no-deloc.inp -137.5573048 OK ( 2.31 sec) s-almo-no-deloc.inp -376.1008303 OK ( 3.10 sec) s-almo-no-deloc-odd-ne.inp -115.2556114 OK ( 3.23 sec) FH-chain.inp -98.10832 OK ( 2.71 sec) ion-pair.inp -115.0062796 OK ( 23.55 sec) LiF.inp -127.5393195 OK ( 9.06 sec) zero-electron-frag.inp -98.72860526 OK ( 4.41 sec) matrix-iterate.inp -127.3791245 OK ( 10.93 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-almo-2 (126 of 343) done in 62.08 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-gapw-1 CO.inp - RUNTIME FAIL ( 2.98 sec) CO_xastphh.inp - RUNTIME FAIL ( 1.90 sec) CO_xastphh_r.inp - RUNTIME FAIL ( 2.37 sec) CO_xastpfh.inp - RUNTIME FAIL ( 2.64 sec) CH3SH_xastpfh_overlap.inp -430.5191253 OK ( 11.70 sec) CH3SH_xastpfh_list.inp - RUNTIME FAIL ( 4.49 sec) c8_pmix_gapw_all.inp - RUNTIME FAIL ( 5.52 sec) c8_pmix_gapw_all_xashh.inp - RUNTIME FAIL ( 4.86 sec) c8_broy_gapw_all.inp - RUNTIME FAIL ( 2.50 sec) c8_broy_gapw_all_xashh.inp - RUNTIME FAIL ( 4.82 sec) CO_xastpfh_gsot.inp - RUNTIME FAIL ( 3.70 sec) CO_xastpflex.inp - RUNTIME FAIL ( 6.04 sec) CO_xastpflex_c0.3l0.7.inp - RUNTIME FAIL ( 2.14 sec) CO_xastpflex_c0.3.inp - RUNTIME FAIL ( 2.34 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2023-06-24_09-03-41/QS/regtest-gapw-1 (127 of 343) done in 57.98 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-2023-06-24_09-03-41/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] 569 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 0x2b5d8fc9d3ff in ??? #1 0x2b5d8fcecb7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2b56cac8d3ff in ??? #1 0x2b56cacdcb7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-gw2x/H2O-B3LYP-pseudo_cano.inp.out - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ? x ? x ? 81 50.00% ?? x ? x ?? 34 20.99% ?? x ?? x ?? 17 10.49% ??? x ? x ? 8 4.94% ?? x ? x ? 4 2.47% ??? x ? x ?? 4 2.47% ??? x ?? x ? 4 2.47% >999 x ? x ? 4 2.47% ?? x ?? x ? 2 1.23% ??? x ?? x ?? 2 1.23% >999 x ? x ?? 2 1.23% ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 1 collocate ortho CPU 572 19.26% 1 integrate ortho CPU 572 19.26% 0 collocate ortho CPU 473 15.93% 0 integrate ortho CPU 473 15.93% 2 collocate ortho CPU 308 10.37% 2 integrate ortho CPU 308 10.37% 3 collocate ortho CPU 88 2.96% 3 integrate ortho CPU 88 2.96% 2 collocate general CPU 33 1.11% 2 integrate general CPU 33 1.11% 4 collocate ortho CPU 11 0.37% 4 integrate ortho CPU 11 0.37% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 468 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 0x2b72a8e473ff in ??? #1 0x2b72a8e96b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2b8110c6d3ff in ??? #1 0x2b8110cbcb7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-gw2x/H2O-B3LYP-GW2Xs.inp.out - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ? x ? x ? 81 50.00% ?? x ? x ?? 34 20.99% ?? x ?? x ?? 17 10.49% ??? x ? x ? 8 4.94% ?? x ? x ? 4 2.47% ??? x ? x ?? 4 2.47% ??? x ?? x ? 4 2.47% >999 x ? x ? 4 2.47% ?? x ?? x ? 2 1.23% ??? x ?? x ?? 2 1.23% >999 x ? x ?? 2 1.23% ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 1 collocate ortho CPU 572 19.26% 1 integrate ortho CPU 572 19.26% 0 collocate ortho CPU 473 15.93% 0 integrate ortho CPU 473 15.93% 2 collocate ortho CPU 308 10.37% 2 integrate ortho CPU 308 10.37% 3 collocate ortho CPU 88 2.96% 3 integrate ortho CPU 88 2.96% 2 collocate general CPU 33 1.11% 2 integrate general CPU 33 1.11% 4 collocate ortho CPU 11 0.37% 4 integrate ortho CPU 11 0.37% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 469 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 0x2abd6a1843ff in ??? #1 0x2abd6a1d3b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2b99f62143ff in ??? #1 0x2b99f6263b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-gw2x/O2-HF-uks.inp.out - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ? x ? x ? 510 50.00% ?? x ? x ?? 264 25.88% ?? x ?? x ?? 132 12.94% ??? x ? x ? 36 3.53% >999 x ? x ?? 32 3.14% ??? x ?? x ?? 16 1.57% ?? x ? x ? 12 1.18% ??? x ?? x ? 12 1.18% ?? x ?? x ? 6 0.59% ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 2 collocate ortho CPU 841 25.28% 2 integrate ortho CPU 841 25.28% 3 collocate ortho CPU 396 11.90% 3 integrate ortho CPU 396 11.90% 1 collocate ortho CPU 195 5.86% 1 integrate ortho CPU 195 5.86% 0 collocate ortho CPU 117 3.52% 0 integrate ortho CPU 117 3.52% 4 collocate ortho CPU 66 1.98% 4 integrate ortho CPU 66 1.98% 2 collocate general CPU 48 1.44% 2 integrate general CPU 48 1.44% 0 collocate general CPU 1 0.03% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 552 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 0x2b6ca3fca3ff in ??? #1 0x2b6ca4019b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2baa2b4933ff in ??? #1 0x2baa2b4e2b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-gw2x/CH3F-PBEh-admm-pseudo.inp.out ?? x ? x ? 6 3.00% ??? x ? x ?? 6 3.00% ??? x ?? x ? 6 3.00% >999 x ? x ? 6 3.00% ?? x ?? x ? 3 1.50% ??? x ?? x ?? 2 1.00% >999 x ? x ?? 2 1.00% ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 2 collocate ortho CPU 3200 28.96% 2 integrate ortho CPU 3200 28.96% 0 collocate ortho CPU 1350 12.22% 0 integrate ortho CPU 1350 12.22% 1 collocate ortho CPU 450 4.07% 1 integrate ortho CPU 450 4.07% 3 collocate ortho CPU 400 3.62% 3 integrate ortho CPU 400 3.62% 2 collocate general CPU 100 0.90% 2 integrate general CPU 100 0.90% 4 collocate ortho CPU 25 0.23% 4 integrate ortho CPU 25 0.23% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 430 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 0x2add60aa83ff in ??? #1 0x2add60af7b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xd49724 in admm_gapw_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/admm_types.F:529 #5 0xd49724 in __admm_types_MOD_admm_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/admm_types.F:471 #6 0xea381f in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1523 #7 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #0 0x2aef454a63ff in ??? #1 0x2aef454f5b7c in ??? #8 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #9 0x17e00f2 in __f77_interface_MOD_destroy_force_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:965 #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xd49724 in admm_gapw_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/admm_types.F:529 #5 0xd49724 in __admm_types_MOD_admm_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/admm_types.F:471 #10 0x8f7fff in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:436 #11 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8fff2e 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 #6 0xea381f in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1523 #7 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #8 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #9 0x17e00f2 in __f77_interface_MOD_destroy_force_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:965 #10 0x8f7fff in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:436 #11 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-gw2x/Ne-pbc-shortrange.inp.out - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 8 12. MP_Allreduce 190 11. MP_Alltoall 967 4305. MP_ISend 302 1769. MP_IRecv 306 1501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ? x ? x ? 268 50.00% ??? x ?? x ? 128 23.88% ??? x ?? x ?? 96 17.91% ?? x ?? x ? 28 5.22% >999 x ?? x ? 16 2.99% ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 2 collocate ortho CPU 1216 47.50% 2 integrate ortho CPU 1216 47.50% 2 collocate general CPU 64 2.50% 2 integrate general CPU 64 2.50% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 537 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 0x2ab8a944e3ff in ??? #1 0x2ab8a949db7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #0 0x2ad0e5ff93ff in ??? #1 0x2ad0e6048b7c in ??? #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 in __f77_interface_MOD_destroy_force_env at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:965 #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #8 0x8f7fff in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:436 #9 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #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 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-gw2x/Ne-pbc-truncated.inp.out - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 8 12. MP_Allreduce 190 11. MP_Alltoall 967 4745. MP_ISend 302 1769. MP_IRecv 306 1501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ? x ? x ? 268 50.00% ??? x ?? x ? 128 23.88% ??? x ?? x ?? 96 17.91% ?? x ?? x ? 28 5.22% >999 x ?? x ? 16 2.99% ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 2 collocate ortho CPU 1216 47.50% 2 integrate ortho CPU 1216 47.50% 2 collocate general CPU 64 2.50% 2 integrate general CPU 64 2.50% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 460 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 0x2b98fbf163ff in ??? #1 0x2b98fbf65b7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2b4eeeb333ff in ??? #1 0x2b4eeeb82b7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-debug-2/h2o_admm_gapw.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. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b3bcffe33ff in ??? #1 0x2b3bd0032b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x19127d6 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #0 0x2afb3466b3ff in ??? #1 0x2afb346bab7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x19127d6 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xd57c55 in update_admm_gapw at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/hfx_admm_utils.F:636 #6 0xd616ab in __hfx_admm_utils_MOD_hfx_admm_init at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/hfx_admm_utils.F:266 #5 0xd57c55 in update_admm_gapw at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/hfx_admm_utils.F:636 #6 0xd616ab in __hfx_admm_utils_MOD_hfx_admm_init at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/hfx_admm_utils.F:266 #7 0xf805d3 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 0xf85371 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1202 #9 0xf85371 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 0xf805d3 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 0xf85371 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1202 #9 0xf85371 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 0x1ccfd96 in init_scf_loop at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf.F:812 #11 0x1ccfd96 in __qs_scf_MOD_scf_env_do_scf at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf.F:459 #12 0x1cdcf63 in __qs_scf_MOD_scf at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf.F:247 #10 0x1ccfd96 in init_scf_loop at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf.F:812 #11 0x1ccfd96 in __qs_scf_MOD_scf_env_do_scf at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf.F:459 #13 0x1840463 in __qs_energy_MOD_qs_energies at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy.F:111 #12 0x1cdcf63 in __qs_scf_MOD_scf at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf.F:247 #13 0x1840463 in __qs_energy_MOD_qs_energies at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy.F:111 #14 0x1638c28 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 0xe0a76e in __cp2k_debug_MOD_cp2k_debug_energy_and_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/cp2k_debug.F:516 #14 0x1638c28 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 #16 0x8f9e33 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:401 #17 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #15 0xe0a76e in __cp2k_debug_MOD_cp2k_debug_energy_and_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/cp2k_debug.F:516 #18 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #19 0x8fff2e 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 #16 0x8f9e33 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:401 #17 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #18 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #19 0x8fff2e 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-023: 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-2023-06-24_09-03-41/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 0x2acbdc5153ff in ??? #1 0x2acbdc564b7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x19127d6 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xd57c55 in update_admm_gapw at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/hfx_admm_utils.F:636 #6 0xd616ab in __hfx_admm_utils_MOD_hfx_admm_init at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/hfx_admm_utils.F:266 #7 0xf805d3 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 0xf85371 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1202 #9 0xf85371 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 0x1ccfd96 in init_scf_loop at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf.F:812 #11 0x1ccfd96 in __qs_scf_MOD_scf_env_do_scf at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf.F:459 #12 0x1cdcf63 in __qs_scf_MOD_scf at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf.F:247 #13 0x1840463 in __qs_energy_MOD_qs_energies at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy.F:111 #14 0x1638c28 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 0xe0a76e 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #18 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #19 0x8fff2e 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 #0 0x2b00d86a23ff in ??? #1 0x2b00d86f1b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x19127d6 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xd57c55 in update_admm_gapw at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/hfx_admm_utils.F:636 #6 0xd616ab in __hfx_admm_utils_MOD_hfx_admm_init at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/hfx_admm_utils.F:266 #7 0xf805d3 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 0xf85371 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1202 #9 0xf85371 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 0x1ccfd96 in init_scf_loop at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf.F:812 #11 0x1ccfd96 in __qs_scf_MOD_scf_env_do_scf at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf.F:459 #12 0x1cdcf63 in __qs_scf_MOD_scf at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf.F:247 #13 0x1840463 in __qs_energy_MOD_qs_energies at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy.F:111 #14 0x1638c28 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 0xe0a76e 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #18 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #19 0x8fff2e 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-023: 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-2023-06-24_09-03-41/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. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b5080b393ff in ??? #1 0x2b5080b88b7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x104ada9 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #4 0xd8279a in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #5 0xf8522c in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf8522c 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8e372 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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 0x2b3ba80123ff in ??? #1 0x2b3ba8061b7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x104ada9 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #4 0xd8279a in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #5 0xf8522c in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf8522c 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8e372 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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-023: 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-2023-06-24_09-03-41/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 0x2b9660cc13ff in ??? #1 0x2b9660d10b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x104ada9 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #4 0xd8279a in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #5 0xf8522c in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf8522c 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xe0b6f5 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8fff2e 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 0x2b42200083ff in ??? #1 0x2b4220057b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x104ada9 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #4 0xd8279a in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #5 0xf8522c in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf8522c 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xe0b6f5 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8fff2e 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-023: 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-2023-06-24_09-03-41/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 0x2ab80d1d93ff in ??? #1 0x2ab80d228b7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x104ada9 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #4 0xd8279a in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #5 0xf8522c in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf8522c 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xe0b6f5 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8fff2e 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 0x2b2af4fe23ff in ??? #1 0x2b2af5031b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x104ada9 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #4 0xd8279a in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #5 0xf8522c in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf8522c 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xe0b6f5 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8fff2e 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-023: 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-2023-06-24_09-03-41/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 0x2b01126c23ff in ??? #1 0x2b0112711b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x104ada9 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #4 0xd8279a in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #5 0xf8522c in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf8522c 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8e372 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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 0x2acb5a2693ff in ??? #1 0x2acb5a2b8b7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x104ada9 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #4 0xd8279a in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #5 0xf8522c in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf8522c 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8e372 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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-023: 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-2023-06-24_09-03-41/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 0x2b75d8c283ff in ??? #1 0x2b75d8c77b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x104ada9 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #4 0xd8279a in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #5 0xf8522c in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf8522c 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 0x2b47db5fd3ff in ??? #1 0x2b47db64cb7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #7 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #3 0x104ada9 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #8 0x1638c28 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 0xe0b6f5 in __cp2k_debug_MOD_cp2k_debug_energy_and_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/cp2k_debug.F:202 #4 0xd8279a in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #10 0x8f9e33 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:401 #11 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8fff2e 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 0xf8522c in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf8522c 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xe0b6f5 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8fff2e 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-023: 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-2023-06-24_09-03-41/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 0x2b121ea173ff in ??? #1 0x2b121ea66b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x104ada9 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #4 0xd8279a in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #5 0xf8522c in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf8522c 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xe0b6f5 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8fff2e 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 0x2b3cd424b3ff in ??? #1 0x2b3cd429ab7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x104ada9 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #4 0xd8279a in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #5 0xf8522c in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf8522c 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xe0b6f5 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8fff2e 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-023: 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-2023-06-24_09-03-41/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 0x2ae51b7903ff in ??? #1 0x2ae51b7dfb7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x104ada9 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #4 0xd8279a in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #5 0xf8522c in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf8522c 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xe0b6f5 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8fff2e 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 0x2ac1be3353ff in ??? #1 0x2ac1be384b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x104ada9 in __xtb_coulomb_MOD_build_xtb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_coulomb.F:662 #4 0xd8279a in __xtb_matrices_MOD_build_xtb_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/xtb_matrices.F:1653 #5 0xf8522c in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1196 #6 0xf8522c 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xe0b6f5 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8fff2e 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-023: 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-2023-06-24_09-03-41/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 0x2ac5bcfbf3ff in ??? #1 0x2ac5bd00eb7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d33858 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x1091d28 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 0xf853a7 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf853a7 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8e372 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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 0x2b10f125b3ff in ??? #1 0x2b10f12aab7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d33858 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x1091d28 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 0xf853a7 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf853a7 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8e372 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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-023: 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-2023-06-24_09-03-41/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 0x2b06f5e103ff in ??? #1 0x2b06f5e5fb7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d33858 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x1091d28 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 0xf853a7 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf853a7 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8e372 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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 0x2aed4487a3ff in ??? #1 0x2aed448c9b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d33858 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x1091d28 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 0xf853a7 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf853a7 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8e372 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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-023: 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-2023-06-24_09-03-41/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 0x2aff6e6723ff in ??? #1 0x2aff6e6c1b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d33858 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x1091d28 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 0xf853a7 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf853a7 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8e372 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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 0x2ab4ffb693ff in ??? #1 0x2ab4ffbb8b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d33858 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x1091d28 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 0xf853a7 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf853a7 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8e372 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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-023: 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-2023-06-24_09-03-41/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 0x2b1ad0e393ff in ??? #1 0x2b1ad0e88b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d33858 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x1091d28 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 0xf853a7 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf853a7 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8e372 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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 0x2b7a0bf3c3ff in ??? #1 0x2b7a0bf8bb7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d33858 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x1091d28 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 0xf853a7 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf853a7 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8e372 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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-023: 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-2023-06-24_09-03-41/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. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2adda1abb3ff in ??? #1 0x2adda1b0ab7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d33858 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x1091d28 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 0xf853a7 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf853a7 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #11 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #12 0x8fff2e 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 #14 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #0 0x2ace057433ff in ??? #1 0x2ace05792b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d33858 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x1091d28 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 0xf853a7 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf853a7 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #11 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #12 0x8fff2e 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 #14 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-023: 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-2023-06-24_09-03-41/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 0x2b55418af3ff in ??? #1 0x2b55418feb7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d33858 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x1091d28 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 0xf853a7 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf853a7 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8e372 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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 0x2b6ce720f3ff in ??? #1 0x2b6ce725eb7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d33858 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x1091d28 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 0xf853a7 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf853a7 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8e372 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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-023: 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-2023-06-24_09-03-41/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 0x2abe20baa3ff in ??? #1 0x2abe20bf9b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d33858 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x1091d28 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 0xf853a7 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf853a7 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8e372 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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 0x2ae6adf143ff in ??? #1 0x2ae6adf63b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d33858 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x1091d28 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 0xf853a7 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf853a7 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8e372 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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-023: 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-2023-06-24_09-03-41/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 0x2b0b073e73ff in ??? #1 0x2b0b07436b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d33858 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x1091d28 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 0xf853a7 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf853a7 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8e372 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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 0x2b92bbbd03ff in ??? #1 0x2b92bbc1fb7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d33858 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x1091d28 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 0xf853a7 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf853a7 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8e372 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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-023: 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-2023-06-24_09-03-41/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 0x2aedd26d83ff in ??? #1 0x2aedd2727b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d33858 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x1091d28 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 0xf853a7 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf853a7 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8e372 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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 0x2b9fe7c733ff in ??? #1 0x2b9fe7cc2b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x1d33858 in __qs_dftb_coulomb_MOD_build_dftb_coulomb at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_dftb_coulomb.F:538 #4 0x1091d28 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 0xf853a7 in rebuild_ks_matrix at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_ks_methods.F:1191 #6 0xf853a7 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 0x1a02060 in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:352 #8 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #10 0xa8e372 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-gpw-4/H2O-gapw.inp.out MD_INI| Potential energy [hartree] -0.171377171311E+02 MD_INI| Kinetic energy [hartree] 0.285013380896E-02 MD_INI| Temperature [K] 300.000000 MD_INI| Barostat temperature [K] 300.000000 MD_INI| Pressure [bar] -2.172166174934E+04 MD_INI| Cell volume [bohr^3] 1.457640269947E+03 MD_INI| Cell volume [ang^3] 2.160000000000E+02 MD_INI| Cell lengths [bohr] 1.13383568E+01 1.13383568E+01 1.13383568E+01 MD_INI| Cell lengths [ang] 6.00000000E+00 6.00000000E+00 6.00000000E+00 MD_INI| Cell angles [deg] 9.00000000E+01 9.00000000E+01 9.00000000E+01 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 0x2b895c66a3ff in ??? #1 0x2b895c6b9b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x19127d6 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce98a3 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 0xd644c1 in qs_energies_init_hamiltonians at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy_init.F:313 #7 0xd64d27 in __qs_energy_init_MOD_qs_energies_init at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy_init.F:110 #8 0x184014e in __qs_energy_MOD_qs_energies at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy.F:91 #9 0x1a01c1f in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:197 #10 0x1638c28 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 0xb8f7d4 in __integrator_MOD_npt_i at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/integrator.F:1398 #12 0xb7714a in __velocity_verlet_control_MOD_velocity_verlet at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/velocity_verlet_control.F:83 #13 0xa8d69e in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:480 #14 0xa8e372 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #15 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #16 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #17 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #18 0x8fff2e in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #19 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #20 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #0 0x2b671d3e73ff in ??? #1 0x2b671d436b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x19127d6 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce98a3 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 0xd644c1 in qs_energies_init_hamiltonians at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy_init.F:313 #7 0xd64d27 in __qs_energy_init_MOD_qs_energies_init at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy_init.F:110 #8 0x184014e in __qs_energy_MOD_qs_energies at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy.F:91 #9 0x1a01c1f in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:197 #10 0x1638c28 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 0xb8f7d4 in __integrator_MOD_npt_i at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/integrator.F:1398 #12 0xb7714a in __velocity_verlet_control_MOD_velocity_verlet at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/velocity_verlet_control.F:83 #13 0xa8d69e in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:480 #14 0xa8e372 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #15 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #16 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #17 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #18 0x8fff2e in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #19 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #20 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 srun: error: merlin-c-023: 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-2023-06-24_09-03-41/QS/regtest-tddfpt-4/test23.inp.out ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 0 collocate ortho CPU 105115 22.23% 0 integrate ortho CPU 93149 19.70% 1 collocate ortho CPU 70600 14.93% 1 integrate ortho CPU 69262 14.65% 2 collocate ortho CPU 49010 10.36% 2 integrate ortho CPU 43788 9.26% 3 collocate ortho CPU 16908 3.58% 3 integrate ortho CPU 15007 3.17% 4 collocate ortho CPU 4848 1.03% 4 integrate ortho CPU 3035 0.64% 5 collocate ortho CPU 1088 0.23% 5 integrate ortho CPU 364 0.08% 0 collocate general CPU 180 0.04% 6 collocate ortho CPU 136 0.03% 0 integrate general CPU 112 0.02% 1 integrate general CPU 108 0.02% 2 collocate general CPU 57 0.01% 2 integrate general CPU 56 0.01% 6 integrate ortho CPU 32 0.01% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 580 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 0x2b172efa33ff in ??? #1 0x2b172eff2b7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2b7f728323ff in ??? #1 0x2b7f72881b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-hfx/H2O-hfx-1.inp.out Total Rho_soft + Rho0_soft (g-space): 0.0001930361 Overlap energy of the core charge distribution: 0.00000011595845 Self energy of the core charge distribution: -75.73106814560732 Core Hamiltonian energy: -5.42527973439485 Hartree energy: 21.85851543610526 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -8.82575668718316 GAPW| Exc from hard and soft atomic rho1: 0.00000000000000 GAPW| local Eh = 1 center integrals: -7.75856503577017 Total energy: -75.88215405089180 *** WARNING in qs_scf.F:602 :: SCF run NOT converged *** !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 8.746868 -0.746868 2 H 2 0.626566 0.373434 3 H 2 0.626566 0.373434 # Total charge 10.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 8.000 9.216 -1.216 2 H 2 1.000 0.388 0.612 3 H 2 1.000 0.388 0.612 Total Charge 0.008 !-----------------------------------------------------------------------------! 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 0x2b55ea14f3ff in ??? #1 0x2b55ea19eb7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x19127d6 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce98a3 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 0x1a01fce in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #7 0x1638c28 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2b9e24a8e3ff in ??? #1 0x2b9e24addb7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x19127d6 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce98a3 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 0x1a01fce in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #7 0x1638c28 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-hfx/H2O-hfx-2.inp.out Self energy of the core charge distribution: -75.73106814560732 Core Hamiltonian energy: -5.42527973439483 Hartree energy: 21.85851543610529 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -8.82575668718316 GAPW| Exc from hard and soft atomic rho1: 0.00000000000000 GAPW| local Eh = 1 center integrals: -7.75856503577019 Total energy: -75.88215405089177 *** 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 4.373434 4.373434 -0.746868 0.000000 2 H 2 0.313283 0.313283 0.373434 -0.000000 3 H 2 0.313283 0.313283 0.373434 -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 4.608 4.608 0.000 -1.216 2 H 2 1.000 0.194 0.194 -0.000 0.612 3 H 2 1.000 0.194 0.194 0.000 0.612 Total Charge 0.008 !-----------------------------------------------------------------------------! 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 0x2b3cfe6da3ff in ??? #1 0x2b3cfe729b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x19127d6 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce98a3 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 0x1a01fce in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #7 0x1638c28 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2b105807f3ff in ??? #1 0x2b10580ceb7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x19127d6 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce98a3 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 0x1a01fce in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #7 0x1638c28 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-hfx/H2O-hfx-3.inp.out Total Rho_soft + Rho0_soft (g-space): 0.0001913950 Overlap energy of the core charge distribution: 0.00000011595845 Self energy of the core charge distribution: -75.73106814560732 Core Hamiltonian energy: -4.62373838934665 Hartree energy: 21.26591050364823 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -9.10613804105739 GAPW| Exc from hard and soft atomic rho1: 0.00000000000000 GAPW| local Eh = 1 center integrals: -7.70835620838961 Total energy: -75.90339016479430 *** WARNING in qs_scf.F:602 :: SCF run NOT converged *** !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 8.574923 -0.574923 2 H 2 0.720698 0.279302 3 H 2 0.704379 0.295621 # Total charge 10.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 8.000 9.139 -1.139 2 H 2 1.000 0.434 0.566 3 H 2 1.000 0.434 0.566 Total Charge -0.007 !-----------------------------------------------------------------------------! 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 0x2b3699cb63ff in ??? #1 0x2b3699d05b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x19127d6 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce98a3 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 0x1a01fce in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #7 0x1638c28 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2acf2700c3ff in ??? #1 0x2acf2705bb7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x19127d6 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce98a3 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 0x1a01fce in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #7 0x1638c28 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-hfx/CH-hfx-md.inp.out 2b455fe80000-2b455fedc000 rw-s 00000000 00:00 0 2b455ff38000-2b455ff94000 rw-s 00000000 00:00 0 2b4560000000-2b4560021000 rw-p 00000000 00:00 0 2b4560021000-2b4564000000 ---p 00000000 00:00 0 2b4564000000-2b4564200000 rw-p 00000000 00:00 0 2b4564200000-2b4566800000 rw-p 00000000 00:00 0 2b4566800000-2b4566a00000 rw-p 00000000 00:00 0 2b4566a00000-2b4567e00000 rw-p 00000000 00:00 0 2b4567e00000-2b4567e02000 rw-p 00000000 00:00 0 2b4567e02000-2b4568604000 rw-p 00000000 00:00 0 2b4568604000-2b4568605000 ---p 00000000 00:00 0 2b4568605000-2b456a6a5000 rw-p 00000000 00:00 0 2b456a6a5000-2b456a75b000 rw-s 00000000 00:00 0 2b456c000000-2b4570000000 rw-p 00000000 00:00 0 2b4570000000-2b4578000000 rw-p 00000000 00:00 0 2b4578000000-2b457ff20000 rw-p 00000000 00:00 0 2b4580000000-2b45804be000 rw-p 00000000 00:00 0 2b45804be000-2b4584000000 ---p 00000000 00:00 0 2b4584000000-2b458c000000 rw-p 00000000 00:00 0 2b458c000000-2b458c021000 rw-p 00000000 00:00 0 2b458c021000-2b4590000000 ---p 00000000 00:00 0 7ffcc1442000-7ffcc14bb000 rw-p 00000000 00:00 0 7ffcc14bb000-7ffcc14bc000 rw-p 00000000 00:00 0 7ffcc14bc000-7ffcc14c8000 rw-p 00000000 00:00 0 [stack] 7ffcc15e1000-7ffcc15e3000 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: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b4544f6a3ff in ??? #1 0x2b4544f6a387 in ??? #2 0x2b4544f6ba77 in ??? #3 0x2b4544facf66 in ??? #4 0x2b4544fb5328 in ??? #5 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #6 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #7 0x19127d6 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #8 0xce98a3 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 0x1a01fce in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #10 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #12 0xa8e372 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #13 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #14 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #15 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #16 0x8fff2e in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #17 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #18 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #0 0x2b59953b73ff in ??? #1 0x2b5995406b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x19127d6 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce98a3 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 0x1a01fce in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #7 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #9 0xa8e372 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8fff2e 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-023: task 0: Segmentation fault srun: error: merlin-c-023: 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-2023-06-24_09-03-41/QS/regtest-hfx/CH-hfx-md-2.inp.out 2b4ab8000000-2b4ab8021000 rw-p 00000000 00:00 0 2b4ab8021000-2b4abc000000 ---p 00000000 00:00 0 2b4abc000000-2b4abc200000 rw-p 00000000 00:00 0 2b4abc200000-2b4abd600000 rw-p 00000000 00:00 0 2b4abd600000-2b4abd601000 rw-p 00000000 00:00 0 2b4abd601000-2b4abde03000 rw-p 00000000 00:00 0 2b4abde03000-2b4abde04000 ---p 00000000 00:00 0 2b4abde04000-2b4abee04000 rw-p 00000000 00:00 0 2b4abee04000-2b4abee5c000 rw-s 00000000 00:00 0 2b4abee5c000-2b4abeeb8000 rw-s 00000000 00:00 0 2b4abeeb8000-2b4abff58000 rw-p 00000000 00:00 0 2b4ac0000000-2b4ac4000000 rw-p 00000000 00:00 0 2b4ac4000000-2b4acc000000 rw-p 00000000 00:00 0 2b4acc000000-2b4ad3f20000 rw-p 00000000 00:00 0 2b4ad3f20000-2b4ad3f88000 rw-s 00000000 00:00 0 2b4ad4000000-2b4ad44be000 rw-p 00000000 00:00 0 2b4ad44be000-2b4ad8000000 ---p 00000000 00:00 0 2b4ad8000000-2b4ae0000000 rw-p 00000000 00:00 0 2b4ae0000000-2b4ae00b7000 rw-s 00000000 00:00 0 2b4ae4000000-2b4ae4021000 rw-p 00000000 00:00 0 2b4ae4021000-2b4ae8000000 ---p 00000000 00:00 0 7fff18dc5000-7fff18e3d000 rw-p 00000000 00:00 0 7fff18e3d000-7fff18e3e000 rw-p 00000000 00:00 0 7fff18e3e000-7fff18e4a000 rw-p 00000000 00:00 0 [stack] 7fff18eba000-7fff18ebc000 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: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b4a9a8ea3ff in ??? #1 0x2b4a9a8ea387 in ??? #2 0x2b4a9a8eba77 in ??? #3 0x2b4a9a92cf66 in ??? #4 0x2b4a9a935328 in ??? #5 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #6 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #7 0x19127d6 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #8 0xce98a3 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 0x1a01fce in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #10 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #12 0xa8e372 in __md_run_MOD_qs_mol_dyn at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:149 #13 0x8f7e42 in cp2k_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:388 #14 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #15 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #16 0x8fff2e in __cp2k_shell_MOD_launch_cp2k_shell at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:148 #17 0x8f67a8 in cp2k at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:375 #18 0x5676ae in main at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k.F:44 #0 0x2b9532eb93ff in ??? #1 0x2b9532f08b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0x19127d6 in __qs_oce_types_MOD_create_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:81 #5 0xce98a3 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 0x1a01fce in qs_forces at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_force.F:292 #7 0x1638c28 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 0xa8d2ca in qs_mol_dyn_low at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/md_run.F:371 #9 0xa8e372 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #12 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #13 0x8fff2e 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-023: task 0: Segmentation fault srun: error: merlin-c-023: 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-2023-06-24_09-03-41/QS/regtest-hfx/4H2O-disk.inp.out MP_Bcast 19 12. MP_Allreduce 505 10. MP_Alltoall 569 3306. MP_ISend 582 1502. MP_IRecv 624 1224. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 1 collocate ortho CPU 12530 25.66% 0 collocate ortho CPU 11942 24.46% 2 collocate ortho CPU 6558 13.43% 1 integrate ortho CPU 6121 12.54% 0 integrate ortho CPU 5683 11.64% 2 integrate ortho CPU 3279 6.72% 3 collocate ortho CPU 1554 3.18% 3 integrate ortho CPU 777 1.59% 4 collocate ortho CPU 138 0.28% 4 integrate ortho CPU 69 0.14% 2 collocate general CPU 60 0.12% 2 integrate general CPU 60 0.12% 0 collocate general CPU 30 0.06% 0 integrate general CPU 21 0.04% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 654 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 0x2ae8d67363ff in ??? #1 0x2ae8d6785b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2b270cc4a3ff in ??? #1 0x2b270cc99b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-hfx/4H2O-mix-disk-ram.inp.out MP_Bcast 19 12. MP_Allreduce 505 10. MP_Alltoall 569 3306. MP_ISend 582 1502. MP_IRecv 624 1224. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 1 collocate ortho CPU 11838 25.64% 0 collocate ortho CPU 10794 23.37% 2 collocate ortho CPU 6366 13.79% 1 integrate ortho CPU 5919 12.82% 0 integrate ortho CPU 5397 11.69% 2 integrate ortho CPU 3183 6.89% 3 collocate ortho CPU 1554 3.37% 3 integrate ortho CPU 777 1.68% 4 collocate ortho CPU 138 0.30% 4 integrate ortho CPU 69 0.15% 2 collocate general CPU 60 0.13% 2 integrate general CPU 60 0.13% 0 collocate general CPU 12 0.03% 0 integrate general CPU 12 0.03% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 291 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 0x2b7f4626c3ff in ??? #1 0x2b7f462bbb7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2b978fa473ff in ??? #1 0x2b978fa96b7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp.out MP_Bcast 19 12. MP_Allreduce 505 10. MP_Alltoall 569 3306. MP_ISend 582 1502. MP_IRecv 624 1224. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 1 collocate ortho CPU 11838 25.64% 0 collocate ortho CPU 10794 23.37% 2 collocate ortho CPU 6366 13.79% 1 integrate ortho CPU 5919 12.82% 0 integrate ortho CPU 5397 11.69% 2 integrate ortho CPU 3183 6.89% 3 collocate ortho CPU 1554 3.37% 3 integrate ortho CPU 777 1.68% 4 collocate ortho CPU 138 0.30% 4 integrate ortho CPU 69 0.15% 2 collocate general CPU 60 0.13% 2 integrate general CPU 60 0.13% 0 collocate general CPU 12 0.03% 0 integrate general CPU 12 0.03% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 289 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 0x2b87e33ca3ff in ??? #1 0x2b87e3419b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2b2d524203ff in ??? #1 0x2b2d5246fb7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-rtp-4/H2O-delta-mag.inp.out 2b76f3f00000-2b76f3fd4000 rw-s 00000000 00:00 0 2b76f3fd4000-2b76f3fdd000 rw-s 00000000 00:00 0 2b76f3fdd000-2b76f3fe6000 rw-s 00000000 00:00 0 2b76f3fe6000-2b76f3fef000 rw-s 00000000 00:00 0 2b76f3fef000-2b76f3ff8000 rw-s 00000000 00:00 0 2b76f3ff8000-2b76f3ffa000 r-xp 00000000 00:00 0 2b76f4000000-2b76f4021000 rw-p 00000000 00:00 0 2b76f4021000-2b76f8000000 ---p 00000000 00:00 0 2b76f8000000-2b76f8200000 rw-p 00000000 00:00 0 2b76f8200000-2b76f9600000 rw-p 00000000 00:00 0 2b76f9600000-2b76f9601000 rw-p 00000000 00:00 0 2b76f9601000-2b76f9602000 ---p 00000000 00:00 0 2b76f9602000-2b76fa602000 rw-p 00000000 00:00 0 2b76fa602000-2b76fa60b000 rw-s 00000000 00:00 0 2b76fa631000-2b76fa660000 rw-s 00000000 00:00 0 2b76fa660000-2b76fa734000 rw-s 00000000 00:00 0 2b76fa734000-2b76fa808000 rw-s 00000000 00:00 0 2b76fa808000-2b76fa873000 rw-s 00000000 00:00 0 2b76fa873000-2b76fa8c3000 rw-s 00000000 00:00 0 2b76fa8c3000-2b76fa92e000 rw-s 00000000 00:00 0 2b76fa94e000-2b76faa29000 rw-s 00000000 00:00 0 2b76faa29000-2b76faa58000 rw-s 00000000 00:00 0 2b76faa58000-2b76faa87000 rw-s 00000000 00:00 0 2b76fabef000-2b76fad09000 rw-s 00000000 00:00 0 2b76fad09000-2b76fade4000 rw-s 00000000 00:00 0 2b76fade4000-2b76faf26000 rw-s 00000000 00:00 0 2b76faf26000-2b76fb161000 rw-s 00000000 00:00 0 2b76fb5a8000-2b76fb910000 rw-s 00000000 00:00 0 2b76fc000000-2b76fc274000 rw-p 00000000 00:00 0 2b76fc274000-2b7700000000 ---p 00000000 00:00 0 2b7700000000-2b7708000000 rw-p 00000000 00:00 0 2b7708000000-2b7708021000 rw-p 00000000 00:00 0 2b7708021000-2b770c000000 ---p 00000000 00:00 0 7ffd0a2ca000-7ffd0a2f2000 rw-p 00000000 00:00 0 7ffd0a2f2000-7ffd0a2f3000 rw-p 00000000 00:00 0 7ffd0a2f3000-7ffd0a2fe000 rw-p 00000000 00:00 0 [stack] 7ffd0a391000-7ffd0a393000 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 0x2b1f9bbb83ff in ??? #1 0x2b1f9bc07b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x177c919 in __commutator_rpnl_MOD_build_com_nl_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1757 #4 0xc0e04a in apply_delta_pulse_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:601 #5 0xc1015a 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 0xa90777 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa90777 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2b76d5f693ff in ??? #1 0x2b76d5f69387 in ??? #2 0x2b76d5f6aa77 in ??? #3 0x2b76d5fabf66 in ??? #4 0x2b76d5fb4328 in ??? #5 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #6 0x177c919 in __commutator_rpnl_MOD_build_com_nl_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1757 #7 0xc0e04a in apply_delta_pulse_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:601 #8 0xc1015a 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 0xa90777 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #10 0xa90777 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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-023: task 0: Aborted srun: error: merlin-c-023: task 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-2023-06-24_09-03-41/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: 12.78542598537012 Hartree energy: 17.99931522456728 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.]: -17.178166262113098 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 0x2af709da53ff in ??? #1 0x2af709df4b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x177da0c in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xc114ec in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc114ec 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 0xa90777 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa90777 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2add26e573ff in ??? #1 0x2add26ea6b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x177da0c in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xc114ec in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc114ec 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 0xa90777 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa90777 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/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 0.5 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: 12.78542598537012 Hartree energy: 17.99931522456728 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.]: -17.178166262113098 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 0x2abc0c8143ff in ??? #1 0x2abc0c863b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0xd31efa in velocity_gauge_nl_term at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/rt_propagation_velocity_gauge.F:512 #4 0xd31efa 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 0xa90972 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:275 #6 0xa90972 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #9 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #10 0x8fff2e 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 #0 0x2b68a9b5d3ff in ??? #1 0x2b68a9bacb7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0xd31f02 in velocity_gauge_nl_term at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/rt_propagation_velocity_gauge.F:513 #4 0xd31f02 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 0xa90972 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:275 #6 0xa90972 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #9 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #10 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-rtp-4/H2O-delta-velrepr.inp.out 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: 12.78542598537012 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 SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2b78abbdb3ff in ??? #1 0x2b78abc2ab7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x177da0c in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xded531 in calculate_commutator_nl_terms at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_moments.F:2974 #5 0xded531 in __qs_moments_MOD_qs_moment_locop at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_moments.F:2315 #6 0xcbf3d8 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 0xcc0bb2 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 0x218a42d 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 0x1cdd103 in __qs_scf_MOD_scf at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf.F:302 #10 0x1840463 in __qs_energy_MOD_qs_energies at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy.F:111 #11 0x1638c28 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 0xa90d2e in rt_initial_guess at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:466 #13 0xa90d2e 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #16 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #17 0x8fff2e 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 #0 0x2b2c299ea3ff in ??? #1 0x2b2c29a39b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x177da0c in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xded531 in calculate_commutator_nl_terms at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_moments.F:2974 #5 0xded531 in __qs_moments_MOD_qs_moment_locop at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_moments.F:2315 #6 0xcbf3d8 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 0xcc0bb2 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 0x218a42d 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 0x1cdd103 in __qs_scf_MOD_scf at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_scf.F:302 #10 0x1840463 in __qs_energy_MOD_qs_energies at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_energy.F:111 #11 0x1638c28 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 0xa90d2e in rt_initial_guess at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:466 #13 0xa90d2e 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #16 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #17 0x8fff2e 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-023: 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-2023-06-24_09-03-41/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 0x2ad777e573ff in ??? #1 0x2ad777ea6b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x177da0c in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xc114ec in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc114ec 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 0xa90777 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa90777 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2adb5e8943ff in ??? #1 0x2adb5e8e3b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x177da0c in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xc114ec in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc114ec 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 0xa90777 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa90777 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-rtp-5/H2O-dens-pulse-4.inp.out 2aafe7fbb000-2aafe7fc4000 rw-s 00000000 00:00 0 2aafe7fc4000-2aafe7fc6000 r-xp 00000000 00:00 0 2aafe7fc6000-2aafe7fcf000 rw-s 00000000 00:00 0 2aafe7fcf000-2aafe7fd0000 rw-p 00000000 00:00 0 2aafe7fe9000-2aafe7ff2000 rw-s 00000000 00:00 0 2aafe7ff2000-2aafe7ffb000 rw-s 00000000 00:00 0 2aafe8000000-2aafe8021000 rw-p 00000000 00:00 0 2aafe8021000-2aafec000000 ---p 00000000 00:00 0 2aafec000000-2aafec200000 rw-p 00000000 00:00 0 2aafec200000-2aafee800000 rw-p 00000000 00:00 0 2aafee800000-2aafee801000 rw-p 00000000 00:00 0 2aafee801000-2aafef003000 rw-p 00000000 00:00 0 2aafef003000-2aafef004000 ---p 00000000 00:00 0 2aafef004000-2aaff027d000 rw-p 00000000 00:00 0 2aaff0351000-2aaff0425000 rw-s 00000000 00:00 0 2aaff0425000-2aaff04f9000 rw-s 00000000 00:00 0 2aaff04f9000-2aaff05cd000 rw-s 00000000 00:00 0 2aaff05cd000-2aaff05fb000 rw-s 00000000 00:00 0 2aaff05fb000-2aaff06cf000 rw-s 00000000 00:00 0 2aaff06cf000-2aaff07a3000 rw-s 00000000 00:00 0 2aaff07a3000-2aaff07d2000 rw-s 00000000 00:00 0 2aaff07d2000-2aaff0801000 rw-s 00000000 00:00 0 2aaff0801000-2aaff0809000 rw-s 00000000 00:00 0 2aaff0809000-2aaff0811000 rw-s 00000000 00:00 0 2aaff08e5000-2aaff0934000 rw-s 00000000 00:00 0 2aaff0934000-2aaff0a08000 rw-s 00000000 00:00 0 2aaff0a08000-2aaff0b49000 rw-s 00000000 00:00 0 2aaff0b49000-2aaff0cf0000 rw-s 00000000 00:00 0 2aaff4000000-2aaff4274000 rw-p 00000000 00:00 0 2aaff4274000-2aaff8000000 ---p 00000000 00:00 0 2aaff8000000-2ab008000000 rw-p 00000000 00:00 0 2ab008000000-2ab008021000 rw-p 00000000 00:00 0 2ab008021000-2ab00c000000 ---p 00000000 00:00 0 7fff94976000-7fff9499d000 rw-p 00000000 00:00 0 7fff9499d000-7fff9499e000 rw-p 00000000 00:00 0 7fff9499e000-7fff949aa000 rw-p 00000000 00:00 0 [stack] 7fff949f5000-7fff949f7000 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 0x2aafcbecc3ff in ??? #1 0x2aafcbecc387 in ??? #2 0x2aafcbecda77 in ??? #3 0x2aafcbf0ef66 in ??? #4 0x2aafcbf17328 in ??? #5 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #6 0x177c919 in __commutator_rpnl_MOD_build_com_nl_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1757 #7 0xc0e04a in apply_delta_pulse_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:601 #8 0xc1015a 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 0xa90777 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #10 0xa90777 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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 0x2ae36a8123ff in ??? #1 0x2ae36a861b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x177c919 in __commutator_rpnl_MOD_build_com_nl_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1757 #4 0xc0e04a in apply_delta_pulse_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:601 #5 0xc1015a 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 0xa90777 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa90777 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: task 0: Segmentation fault srun: error: merlin-c-023: 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-2023-06-24_09-03-41/QS/regtest-rtp-5/H2O-dens-pulse-5.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 0x2abcb64443ff in ??? #1 0x2abcb6493b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x177da0c in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xc114ec in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc114ec 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 0xa90777 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa90777 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2b6290d6a3ff in ??? #1 0x2b6290db9b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x177da0c in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xc114ec in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc114ec 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 0xa90777 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa90777 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-rtp-5/H2O-uks-dens-pulse-3.inp.out 2ae0f01b0000-2ae0f01de000 rw-s 00000000 00:00 0 2ae0f01de000-2ae0f020d000 rw-s 00000000 00:00 0 2ae0f020d000-2ae0f0308000 rw-s 00000000 00:00 0 2ae0f0308000-2ae0f03dc000 rw-s 00000000 00:00 0 2ae0f03dc000-2ae0f04b0000 rw-s 00000000 00:00 0 2ae0f04b0000-2ae0f04df000 rw-s 00000000 00:00 0 2ae0f04df000-2ae0f050d000 rw-s 00000000 00:00 0 2ae0f050d000-2ae0f0543000 rw-s 00000000 00:00 0 2ae0f0603000-2ae0f0604000 rw-p 00000000 00:00 0 2ae0f0604000-2ae0f0605000 ---p 00000000 00:00 0 2ae0f0605000-2ae0f1605000 rw-p 00000000 00:00 0 2ae0f16d9000-2ae0f17ad000 rw-s 00000000 00:00 0 2ae0f187e000-2ae0f1952000 rw-s 00000000 00:00 0 2ae0f1952000-2ae0f1a26000 rw-s 00000000 00:00 0 2ae0f1a26000-2ae0f1afa000 rw-s 00000000 00:00 0 2ae0f1afa000-2ae0f1bce000 rw-s 00000000 00:00 0 2ae0f1bce000-2ae0f1ca2000 rw-s 00000000 00:00 0 2ae0f1ca2000-2ae0f1d76000 rw-s 00000000 00:00 0 2ae0f1e4a000-2ae0f1e79000 rw-s 00000000 00:00 0 2ae0f1ea8000-2ae0f1eda000 rw-s 00000000 00:00 0 2ae0f1f7c000-2ae0f2050000 rw-s 00000000 00:00 0 2ae0f2050000-2ae0f2124000 rw-s 00000000 00:00 0 2ae0f2124000-2ae0f2256000 rw-p 00000000 00:00 0 2ae0f2256000-2ae0f2a58000 rw-p 00000000 00:00 0 2ae0f2a58000-2ae0f2b2e000 rw-s 00000000 00:00 0 2ae0f30c1000-2ae0f30c2000 rw-p 00000000 00:00 0 2ae0f30c2000-2ae0f389b000 rw-s 00000000 00:00 0 2ae0f4000000-2ae0f4275000 rw-p 00000000 00:00 0 2ae0f4275000-2ae0f8000000 ---p 00000000 00:00 0 2ae0f8000000-2ae100000000 rw-p 00000000 00:00 0 2ae100000000-2ae106543000 r--p 00000000 fd:00 8416407 /usr/lib/locale/locale-archive 2ae108000000-2ae108021000 rw-p 00000000 00:00 0 2ae108021000-2ae10c000000 ---p 00000000 00:00 0 7ffd192f1000-7ffd19319000 rw-p 00000000 00:00 0 7ffd19319000-7ffd1931a000 rw-p 00000000 00:00 0 7ffd1931a000-7ffd19326000 rw-p 00000000 00:00 0 [stack] 7ffd19343000-7ffd19345000 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 0x2aac2e9073ff in ??? #1 0x2aac2e956b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x177da0c in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xc114ec in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc114ec 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 0xa90777 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa90777 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2ae0cd4a23ff in ??? #1 0x2ae0cd4a2387 in ??? #2 0x2ae0cd4a3a77 in ??? #3 0x2ae0cd4e4f66 in ??? #4 0x2ae0cd4ed328 in ??? #5 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #6 0x177da0c in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #7 0xc114ec in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #8 0xc114ec in __rt_delta_pulse_MOD_apply_delta_pulse at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:172 #9 0xa90777 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #10 0xa90777 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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-023: task 0: Aborted srun: error: merlin-c-023: task 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-2023-06-24_09-03-41/QS/regtest-rtp-5/H2O-uks-dens-pulse-4.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: -17.17842704644589 Integrated absolute spin density : 0.0000000000 Ideal and single determinant S**2 : 0.000000 0.000000 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.178427046445886 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 0x2ab239a383ff in ??? #1 0x2ab239a87b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x177c919 in __commutator_rpnl_MOD_build_com_nl_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1757 #4 0xc0e04a in apply_delta_pulse_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:601 #5 0xc1015a 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 0xa90777 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa90777 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2b52d81193ff in ??? #1 0x2b52d8168b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x177c919 in __commutator_rpnl_MOD_build_com_nl_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1757 #4 0xc0e04a in apply_delta_pulse_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:601 #5 0xc1015a 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 0xa90777 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa90777 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/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 0.2 0.00015839 -17.1784269429 -2.04E-02 7 DIIS/Diag. 0.44E-03 0.2 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: -17.17842704644589 Integrated absolute spin density : 0.0000000000 Ideal and single determinant S**2 : 0.000000 0.000000 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.178427046445886 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 0x2ae56dee43ff in ??? #1 0x2ae56df33b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x177da0c in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xc114ec in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc114ec 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 0xa90777 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa90777 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2b8063df13ff in ??? #1 0x2b8063e40b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x177da0c in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xc114ec in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc114ec 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 0xa90777 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa90777 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-rtp-5/H2O-charged-dens-pulse-3.inp.out 2abb4c000000-2abb4c021000 rw-p 00000000 00:00 0 2abb4c021000-2abb50000000 ---p 00000000 00:00 0 2abb50000000-2abb50200000 rw-p 00000000 00:00 0 2abb50200000-2abb52800000 rw-p 00000000 00:00 0 2abb52800000-2abb52a00000 rw-p 00000000 00:00 0 2abb52a00000-2abb53e00000 rw-p 00000000 00:00 0 2abb53e00000-2abb53e02000 rw-p 00000000 00:00 0 2abb53e02000-2abb53e03000 ---p 00000000 00:00 0 2abb53e03000-2abb54e03000 rw-p 00000000 00:00 0 2abb54fab000-2abb5507f000 rw-s 00000000 00:00 0 2abb55153000-2abb55227000 rw-s 00000000 00:00 0 2abb55227000-2abb552fd000 rw-s 00000000 00:00 0 2abb553cf000-2abb553fd000 rw-s 00000000 00:00 0 2abb553fd000-2abb5542c000 rw-s 00000000 00:00 0 2abb5542c000-2abb5545b000 rw-s 00000000 00:00 0 2abb5545b000-2abb5548a000 rw-s 00000000 00:00 0 2abb55510000-2abb55519000 rw-s 00000000 00:00 0 2abb55519000-2abb55533000 rw-s 00000000 00:00 0 2abb55533000-2abb55665000 rw-p 00000000 00:00 0 2abb55665000-2abb5577e000 rw-s 00000000 00:00 0 2abb557ca000-2abb55828000 rw-s 00000000 00:00 0 2abb55828000-2abb558fc000 rw-s 00000000 00:00 0 2abb558fc000-2abb560fe000 rw-p 00000000 00:00 0 2abb560fe000-2abb562b6000 rw-s 00000000 00:00 0 2abb562b6000-2abb563e5000 rw-s 00000000 00:00 0 2abb563e5000-2abb56631000 rw-s 00000000 00:00 0 2abb56796000-2abb56797000 rw-p 00000000 00:00 0 2abb56797000-2abb5724e000 rw-s 00000000 00:00 0 2abb58000000-2abb58276000 rw-p 00000000 00:00 0 2abb58276000-2abb5c000000 ---p 00000000 00:00 0 2abb5c000000-2abb6c000000 rw-p 00000000 00:00 0 2abb6c000000-2abb6c021000 rw-p 00000000 00:00 0 2abb6c021000-2abb70000000 ---p 00000000 00:00 0 7ffff060b000-7ffff0633000 rw-p 00000000 00:00 0 7ffff0633000-7ffff0634000 rw-p 00000000 00:00 0 7ffff0634000-7ffff0640000 rw-p 00000000 00:00 0 [stack] 7ffff06d3000-7ffff06d5000 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 0x2abb30a173ff in ??? #1 0x2abb30a17387 in ??? #2 0x2abb30a18a77 in ??? #3 0x2abb30a59f66 in ??? #4 0x2abb30a62328 in ??? #5 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #6 0x177da0c in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #7 0xc114ec in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #8 0xc114ec in __rt_delta_pulse_MOD_apply_delta_pulse at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:172 #9 0xa90777 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #10 0xa90777 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #13 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #14 0x8fff2e 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 0x2abc40dd53ff in ??? #1 0x2abc40e24b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x177da0c in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xc114ec in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc114ec 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 0xa90777 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa90777 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: task 0: Segmentation fault srun: error: merlin-c-023: 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-2023-06-24_09-03-41/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 0.2 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: 12.37109849244539 Hartree energy: 18.41599012284771 Exchange-correlation energy: -3.76507522641910 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.]: -16.810877070072006 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 0x2b8f300ad3ff in ??? #1 0x2b8f300fcb7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x177c919 in __commutator_rpnl_MOD_build_com_nl_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1757 #4 0xc0e04a in apply_delta_pulse_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:601 #5 0xc1015a 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 0xa90777 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa90777 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2ac037fdd3ff in ??? #1 0x2ac03802cb7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x177c919 in __commutator_rpnl_MOD_build_com_nl_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1757 #4 0xc0e04a in apply_delta_pulse_mag at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:601 #5 0xc1015a 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 0xa90777 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa90777 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/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 0.2 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: -16.81087707007201 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 0x2ac0faab03ff in ??? #1 0x2ac0faaffb7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x177da0c in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xc114ec in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc114ec 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 0xa90777 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa90777 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2ac9456513ff in ??? #1 0x2ac9456a0b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x177da0c in __commutator_rpnl_MOD_build_com_mom_nl at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/commutator_rpnl.F:1518 #4 0xc114ec in apply_delta_pulse_electric_periodic at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/emd/rt_delta_pulse.F:288 #5 0xc114ec 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 0xa90777 in init_propagation_run at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/motion/rt_propagation.F:222 #7 0xa90777 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-gapw-1/CO.inp.out MP_Bcast 3 12. MP_Allreduce 76 12. MP_Alltoall 256 1025. MP_ISend 44 337. MP_IRecv 54 145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 2 collocate ortho CPU 240 27.52% 2 integrate ortho CPU 180 20.64% 3 collocate ortho CPU 144 16.51% 3 integrate ortho CPU 108 12.39% 1 collocate ortho CPU 72 8.26% 1 integrate ortho CPU 54 6.19% 4 collocate ortho CPU 24 2.75% 4 integrate ortho CPU 18 2.06% 0 collocate ortho CPU 8 0.92% 0 integrate ortho CPU 6 0.69% 2 collocate general CPU 6 0.69% 2 integrate general CPU 6 0.69% 0 integrate general CPU 4 0.46% 0 collocate general CPU 2 0.23% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 261 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 0x2adabdd7d3ff in ??? #1 0x2adabddccb7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2aae1eafd3ff in ??? #1 0x2aae1eb4cb7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-gapw-1/CO_xastphh.inp.out MP_Bcast 16 12. MP_Allreduce 442 10. MP_Alltoall 1552 871. MP_ISend 512 445. MP_IRecv 534 254. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 2 collocate ortho CPU 480 25.75% 2 integrate ortho CPU 420 22.53% 3 collocate ortho CPU 288 15.45% 3 integrate ortho CPU 252 13.52% 1 collocate ortho CPU 144 7.73% 1 integrate ortho CPU 126 6.76% 4 collocate ortho CPU 48 2.58% 4 integrate ortho CPU 42 2.25% 0 collocate ortho CPU 16 0.86% 0 integrate ortho CPU 14 0.75% 2 collocate general CPU 14 0.75% 2 integrate general CPU 14 0.75% 0 integrate general CPU 4 0.21% 0 collocate general CPU 2 0.11% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 255 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 0x2acb7c3383ff in ??? #1 0x2acb7c387b7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2ac5133833ff in ??? #1 0x2ac5133d2b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-gapw-1/CO_xastphh_r.inp.out MP_Bcast 16 12. MP_Allreduce 612 9. MP_Alltoall 2486 943. MP_ISend 720 433. MP_IRecv 746 246. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 2 collocate ortho CPU 960 24.95% 2 integrate ortho CPU 900 23.39% 3 collocate ortho CPU 576 14.97% 3 integrate ortho CPU 540 14.03% 1 collocate ortho CPU 288 7.48% 1 integrate ortho CPU 270 7.02% 4 collocate ortho CPU 96 2.49% 4 integrate ortho CPU 90 2.34% 0 collocate ortho CPU 32 0.83% 0 integrate ortho CPU 30 0.78% 2 collocate general CPU 30 0.78% 2 integrate general CPU 30 0.78% 0 integrate general CPU 4 0.10% 0 collocate general CPU 2 0.05% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 259 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 0x2aaf8af453ff in ??? #1 0x2aaf8af94b7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2b19e4a913ff in ??? #1 0x2b19e4ae0b7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-gapw-1/CO_xastpfh.inp.out MP_Bcast 16 12. MP_Allreduce 708 9. MP_Alltoall 2966 928. MP_ISend 792 408. MP_IRecv 842 218. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 2 collocate ortho CPU 1320 24.74% 2 integrate ortho CPU 1260 23.61% 3 collocate ortho CPU 792 14.84% 3 integrate ortho CPU 756 14.17% 1 collocate ortho CPU 396 7.42% 1 integrate ortho CPU 378 7.08% 4 collocate ortho CPU 132 2.47% 4 integrate ortho CPU 126 2.36% 0 collocate ortho CPU 44 0.82% 0 integrate ortho CPU 42 0.79% 2 collocate general CPU 42 0.79% 2 integrate general CPU 42 0.79% 0 integrate general CPU 4 0.07% 0 collocate general CPU 2 0.04% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 257 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 0x2b907f6d93ff in ??? #1 0x2b907f728b7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2b0c5566a3ff in ??? #1 0x2b0c556b9b7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-gapw-1/CH3SH_xastpfh_list.inp.out MP_Bcast 56 12. MP_Allreduce 3948 9. MP_Alltoall 4105 1287. MP_ISend 4976 589. MP_IRecv 5290 394. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 1 collocate ortho CPU 11016 16.92% 0 collocate ortho CPU 10692 16.42% 1 integrate ortho CPU 10608 16.29% 0 integrate ortho CPU 10296 15.81% 2 collocate ortho CPU 8208 12.61% 2 integrate ortho CPU 7904 12.14% 3 collocate ortho CPU 2592 3.98% 3 integrate ortho CPU 2496 3.83% 4 collocate ortho CPU 324 0.50% 4 integrate ortho CPU 312 0.48% 0 integrate general CPU 232 0.36% 0 collocate general CPU 220 0.34% 2 collocate general CPU 104 0.16% 2 integrate general CPU 104 0.16% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 304 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 0x2b756f6ac3ff in ??? #1 0x2b756f6fbb7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2ad1c45793ff in ??? #1 0x2ad1c45c8b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-gapw-1/c8_pmix_gapw_all.inp.out MP_Bcast 4 12. MP_Allreduce 184 10. MP_Alltoall 656 15619. MP_ISend 184 4319. MP_IRecv 184 3247. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 2 collocate ortho CPU 47040 31.34% 2 integrate ortho CPU 43120 28.72% 3 collocate ortho CPU 21888 14.58% 3 integrate ortho CPU 20064 13.37% 1 collocate ortho CPU 7344 4.89% 1 integrate ortho CPU 6732 4.48% 4 collocate ortho CPU 1752 1.17% 4 integrate ortho CPU 1606 1.07% 0 collocate ortho CPU 192 0.13% 0 integrate ortho CPU 176 0.12% 2 collocate general CPU 88 0.06% 2 integrate general CPU 88 0.06% 0 integrate general CPU 16 0.01% 0 collocate general CPU 8 0.01% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 269 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 0x2af91ef633ff in ??? #1 0x2af91efb2b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2ad7bf7b43ff in ??? #1 0x2ad7bf803b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-gapw-1/c8_pmix_gapw_all_xashh.inp.out MP_Bcast 43 12. MP_Allreduce 639 11. MP_Alltoall 2064 14733. MP_ISend 842 4864. MP_IRecv 842 4588. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 2 collocate ortho CPU 35280 31.80% 2 integrate ortho CPU 31360 28.26% 3 collocate ortho CPU 16416 14.79% 3 integrate ortho CPU 14592 13.15% 1 collocate ortho CPU 5508 4.96% 1 integrate ortho CPU 4896 4.41% 4 collocate ortho CPU 1314 1.18% 4 integrate ortho CPU 1168 1.05% 0 collocate ortho CPU 144 0.13% 0 integrate ortho CPU 128 0.12% 2 collocate general CPU 64 0.06% 2 integrate general CPU 64 0.06% 0 integrate general CPU 16 0.01% 0 collocate general CPU 8 0.01% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 272 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 0x2aede9e5e3ff in ??? #1 0x2aede9eadb7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2afa4cbb93ff in ??? #1 0x2afa4cc08b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-gapw-1/c8_broy_gapw_all.inp.out MP_Bcast 3 12. MP_Allreduce 53 14. MP_Alltoall 124 16779. MP_ISend 32 4353. MP_IRecv 32 3233. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 2 collocate ortho CPU 11760 36.02% 2 integrate ortho CPU 7840 24.02% 3 collocate ortho CPU 5472 16.76% 3 integrate ortho CPU 3648 11.17% 1 collocate ortho CPU 1836 5.62% 1 integrate ortho CPU 1224 3.75% 4 collocate ortho CPU 438 1.34% 4 integrate ortho CPU 292 0.89% 0 collocate ortho CPU 48 0.15% 0 integrate ortho CPU 32 0.10% 2 collocate general CPU 16 0.05% 0 integrate general CPU 16 0.05% 2 integrate general CPU 16 0.05% 0 collocate general CPU 8 0.02% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 282 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 0x2ad9a236b3ff in ??? #1 0x2ad9a23bab7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2aec132453ff in ??? #1 0x2aec13294b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-gapw-1/c8_broy_gapw_all_xashh.inp.out MP_Bcast 43 12. MP_Allreduce 619 11. MP_Alltoall 1927 15147. MP_ISend 794 4920. MP_IRecv 794 4650. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 2 collocate ortho CPU 35280 31.80% 2 integrate ortho CPU 31360 28.26% 3 collocate ortho CPU 16416 14.79% 3 integrate ortho CPU 14592 13.15% 1 collocate ortho CPU 5508 4.96% 1 integrate ortho CPU 4896 4.41% 4 collocate ortho CPU 1314 1.18% 4 integrate ortho CPU 1168 1.05% 0 collocate ortho CPU 144 0.13% 0 integrate ortho CPU 128 0.12% 2 collocate general CPU 64 0.06% 2 integrate general CPU 64 0.06% 0 integrate general CPU 16 0.01% 0 collocate general CPU 8 0.01% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 294 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 0x2b5847ad43ff in ??? #1 0x2b5847b23b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2b6a201683ff in ??? #1 0x2b6a201b7b7c in ??? #2 0xdb56ba in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:106 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-gapw-1/CO_xastpfh_gsot.inp.out MP_Bcast 19 12. MP_Allreduce 5790 8. MP_Alltoall 6847 782. MP_ISend 7476 543. MP_IRecv 7638 258. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 2 collocate ortho CPU 1320 24.74% 2 integrate ortho CPU 1260 23.61% 3 collocate ortho CPU 792 14.84% 3 integrate ortho CPU 756 14.17% 1 collocate ortho CPU 396 7.42% 1 integrate ortho CPU 378 7.08% 4 collocate ortho CPU 132 2.47% 4 integrate ortho CPU 126 2.36% 0 collocate ortho CPU 44 0.82% 0 integrate ortho CPU 42 0.79% 2 collocate general CPU 42 0.79% 2 integrate general CPU 42 0.79% 0 integrate general CPU 4 0.07% 0 collocate general CPU 2 0.04% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 258 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 0x2ba50193c3ff in ??? #1 0x2ba50198bb7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2b9a14e7a3ff in ??? #1 0x2b9a14ec9b7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-gapw-1/CO_xastpflex.inp.out MP_Bcast 4 12. MP_Allreduce 2016 8. MP_Alltoall 10604 962. MP_ISend 2168 338. MP_IRecv 2354 154. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 2 collocate ortho CPU 6120 24.31% 2 integrate ortho CPU 6060 24.07% 3 collocate ortho CPU 3672 14.59% 3 integrate ortho CPU 3636 14.44% 1 collocate ortho CPU 1836 7.29% 1 integrate ortho CPU 1818 7.22% 4 collocate ortho CPU 612 2.43% 4 integrate ortho CPU 606 2.41% 0 collocate ortho CPU 204 0.81% 0 integrate ortho CPU 202 0.80% 2 collocate general CPU 202 0.80% 2 integrate general CPU 202 0.80% 0 integrate general CPU 4 0.02% 0 collocate general CPU 2 0.01% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 255 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 0x2b64d0b073ff in ??? #1 0x2b64d0b56b7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2b166c4763ff in ??? #1 0x2b166c4c5b7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-gapw-1/CO_xastpflex_c0.3l0.7.inp.out MP_Bcast 16 12. MP_Allreduce 556 9. MP_Alltoall 2158 904. MP_ISend 632 425. MP_IRecv 666 234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 2 collocate ortho CPU 840 25.06% 2 integrate ortho CPU 780 23.27% 3 collocate ortho CPU 504 15.04% 3 integrate ortho CPU 468 13.96% 1 collocate ortho CPU 252 7.52% 1 integrate ortho CPU 234 6.98% 4 collocate ortho CPU 84 2.51% 4 integrate ortho CPU 78 2.33% 0 collocate ortho CPU 28 0.84% 0 integrate ortho CPU 26 0.78% 2 collocate general CPU 26 0.78% 2 integrate general CPU 26 0.78% 0 integrate general CPU 4 0.12% 0 collocate general CPU 2 0.06% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 257 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 0x2b78b7e883ff in ??? #1 0x2b78b7ed7b7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2b84e54143ff in ??? #1 0x2b84e5463b7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: 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-2023-06-24_09-03-41/QS/regtest-gapw-1/CO_xastpflex_c0.3.inp.out MP_Bcast 16 12. MP_Allreduce 556 9. MP_Alltoall 2158 904. MP_ISend 632 425. MP_IRecv 666 234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 2 collocate ortho CPU 840 25.06% 2 integrate ortho CPU 780 23.27% 3 collocate ortho CPU 504 15.04% 3 integrate ortho CPU 468 13.96% 1 collocate ortho CPU 252 7.52% 1 integrate ortho CPU 234 6.98% 4 collocate ortho CPU 84 2.51% 4 integrate ortho CPU 78 2.33% 0 collocate ortho CPU 28 0.84% 0 integrate ortho CPU 26 0.78% 2 collocate general CPU 26 0.78% 2 integrate general CPU 26 0.78% 0 integrate general CPU 4 0.12% 0 collocate general CPU 2 0.06% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 255 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 0x2b99615713ff in ??? #1 0x2b99615c0b7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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 0x2b30815b43ff in ??? #1 0x2b3081603b7c in ??? #2 0xdb56d6 in __sap_kind_types_MOD_release_sap_int at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/sap_kind_types.F:109 #3 0x191277e in __qs_oce_types_MOD_deallocate_oce_set at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_oce_types.F:101 #4 0xea32ce in __qs_environment_types_MOD_qs_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/qs_environment_types.F:1387 #5 0x16a7758 in __force_env_types_MOD_force_env_release at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/force_env_types.F:239 #6 0x17e00f2 in f_env_dealloc at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/f77_interface.F:357 #7 0x17e00f2 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 0x8fc9a8 in __cp2k_runs_MOD_run_input at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_runs.F:997 #10 0x8fff2e in run_command at /data/user/krack/rt/gnu-latest-mpich/cp2k/src/start/cp2k_shell.F:842 #11 0x8fff2e 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-023: tasks 0-1: Segmentation fault 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=41.75, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=17.52, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=14.13, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=10.67, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=8.71, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=6.74, yerr=0.0 ----------------------------- Slow Tests ------------------------------- Duration threshold (2x 95th %ile): 21.33 sec Found 0 slow tests (8 suppressed): ------------------------------- Summary -------------------------------- Number of FAILED tests 61 Number of WRONG tests 0 Number of CORRECT tests 1248 Total number of tests 1309 Summary: correct: 1248 / 1309; failed: 61; 8min Status: FAILED *************************** Testing ended ****************************** Finished batch job rt-Linux-gnu-x86_64-latest-mpich-psmp with the job id 10022473 (merlin) on cluster merlin6 after 1043 seconds at Sat Jun 24 09:11:16 CEST 2023