CP2K update check started on merlin-l-001.psi.ch at 2022-12-15 16:25:46+01:00 for rt-Linux-gnu-x86_64-latest-mpich-psmp Fetching origin From https://github.com/cp2k/cp2k 7c2cbadb1..4f5dc2107 master -> origin/master Fetching submodule exts/dbcsr Fetching submodule exts/dbcsr/tools/build_utils/fypp Fetching submodule tools/prettify/fprettify Fetching submodule exts/dbcsr Fetching submodule exts/dbcsr/tools/build_utils/fypp Fetching submodule tools/prettify/fprettify Updating 7c2cbadb1..4f5dc2107 Fast-forward arch/CRAY-XC40-gnu.psmp | 4 ++-- arch/CRAY-XC50-gnu.psmp | 4 ++-- arch/Darwin-gnu-arm64.psmp | 4 ++-- arch/Darwin-gnu-arm64.ssmp | 2 +- arch/Linux-gnu-aarch64-static.ssmp | 4 ++-- arch/Linux-gnu-aarch64.psmp | 4 ++-- arch/Linux-gnu-x86_64-static.ssmp | 4 ++-- arch/Linux-gnu-x86_64.psmp | 8 ++++---- arch/Linux-intel-x86_64.psmp | 4 ++-- 9 files changed, 19 insertions(+), 19 deletions(-) Fetching origin Fetching submodule exts/dbcsr Fetching submodule exts/dbcsr/tools/build_utils/fypp Fetching submodule tools/prettify/fprettify Fetching submodule exts/dbcsr Fetching submodule exts/dbcsr/tools/build_utils/fypp Fetching submodule tools/prettify/fprettify Fetching origin Fetching submodule exts/dbcsr Fetching submodule exts/dbcsr/tools/build_utils/fypp Fetching submodule tools/prettify/fprettify Fetching submodule exts/dbcsr Fetching submodule exts/dbcsr/tools/build_utils/fypp Fetching submodule tools/prettify/fprettify Already up to date. CommitSHA: 4f5dc21076303877f29c6994d9e6233c2a378119 CommitTime: 2022-12-15 16:23:42 +0100 CommitAuthor: Matthias Krack CommitAuthorEmail: matthias.krack@psi.ch CommitSubject: Allow to limit the number of tasks for the toolchain build # CP2K source was changed CommitSHA: 4f5dc21076303877f29c6994d9e6233c2a378119 CommitDate: 2022-12-15 CommitTime: 16:23:42 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 16 processes for target native. ==================== Installing GCC ==================== gcc-12.2.0 is already installed, skipping it. gcc is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/bin/gcc g++ is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/bin/g++ gfortran is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/bin/gfortran Step gcc took 1.00 seconds. Step intel took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== OpenBLAS detected LIBCORE = skylakex OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== cmake-3.24.2 is already installed, skipping it. Step cmake took 1.00 seconds. ==================== Installing MPICH ==================== mpich-3.4.3 is already installed, skipping it. Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/lib Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/include mpirun is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin/mpirun mpicc is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin/mpicc mpicxx is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin/mpicxx mpif90 is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin/mpif90 Step mpich took 0.00 seconds. ==================== Installing OpenBLAS ==================== openblas-0.3.21 is already installed, skipping it. Step openblas took 0.00 seconds. ==================== Installing FFTW ==================== fftw-3.3.10 is already installed, skipping it. Step fftw took 0.00 seconds. ==================== Installing LIBINT ==================== libint-2.6.0 is already installed, skipping it. Step libint took 1.00 seconds. ==================== Installing LIBXC ==================== libxc-6.0.0 is already installed, skipping it. Step libxc took 0.00 seconds. ==================== Installing Libxsmm ==================== libxsmm-1.17 is already installed, skipping it. Step libxsmm took 0.00 seconds. ==================== Installing ScaLAPACK ==================== scalapack-2.2.1 is already installed, skipping it. Step scalapack took 0.00 seconds. ==================== Installing COSMA ==================== COSMA-2.6.2 is already installed, skipping it. Step cosma took 0.00 seconds. ==================== Installing ELPA ==================== elpa-2022.11.001.rc2 is already installed, skipping it. Step elpa took 0.00 seconds. ==================== Installing PT-Scotch ==================== scotch-6.0.0 is already installed, skipping it. Step ptscotch took 1.00 seconds. ==================== Installing SuperLU_DIST ==================== superlu_dist-6.1.0 is already installed, skipping it. Step superlu took 0.00 seconds. ==================== Installing PEXSI ==================== pexsi_dist-1.2.0 is already installed, skipping it. Step pexsi took 0.00 seconds. ==================== Installing QUIP ==================== quip_dist-0.9.10 is already installed, skipping it. Step quip took 0.00 seconds. ==================== Installing gsl ==================== gsl-2.7 is already installed, skipping it. Step gsl took 0.00 seconds. ==================== Installing PLUMED ==================== plumed-2.8.0 is already installed, skipping it. Step plumed took 0.00 seconds. ==================== Installing hdf5 ==================== hdf5-1.12.0 is already installed, skipping it. Step hdf5 took 0.00 seconds. ==================== Installing libvdwxc ==================== libvdwxc-0.4.0 is already installed, skipping it. Step libvdwxc took 1.00 seconds. ==================== Installing spglib ==================== spglib-1.16.2 is already installed, skipping it. Step spglib took 0.00 seconds. ==================== Installing libvori ==================== libvori-220621 is already installed, skipping it. Step libvori took 0.00 seconds. ==================== Installing libtorch ==================== libtorch-1.12.1 is already installed, skipping it. Step libtorch took 0.00 seconds. ==================== Installing spfft ==================== SpFFT-1.0.6 is already installed, skipping it. Step spfft took 0.00 seconds. ==================== Installing spla ==================== SpLA-1.5.4 is already installed, skipping it. Step spla took 1.00 seconds. ==================== Installing SIRIUS ==================== sirius_dist-7.3.2 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 8035155 (merlin) on cluster merlin6 at Thu Dec 15 16:26:22 CET 2022 44 tasks with 1 tasks per core and 2 threads per task have been allocated on 2 nodes Node list: merlin-c-[209-210] 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 60 processes for target native. ==================== Installing GCC ==================== gcc-12.2.0 is already installed, skipping it. gcc is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/bin/gcc g++ is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/bin/g++ gfortran is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/bin/gfortran Step gcc took 0.00 seconds. Step intel took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== OpenBLAS detected LIBCORE = skylakex OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== cmake-3.24.2 is already installed, skipping it. Step cmake took 0.00 seconds. ==================== Installing MPICH ==================== mpich-3.4.3 is already installed, skipping it. Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/lib Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/include mpirun is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin/mpirun mpicc is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin/mpicc mpicxx is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin/mpicxx mpif90 is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin/mpif90 Step mpich took 0.00 seconds. ==================== Installing OpenBLAS ==================== openblas-0.3.21 is already installed, skipping it. Step openblas took 1.00 seconds. ==================== Installing FFTW ==================== fftw-3.3.10 is already installed, skipping it. Step fftw took 0.00 seconds. ==================== Installing LIBINT ==================== libint-2.6.0 is already installed, skipping it. Step libint took 0.00 seconds. ==================== Installing LIBXC ==================== libxc-6.0.0 is already installed, skipping it. Step libxc took 0.00 seconds. ==================== Installing Libxsmm ==================== libxsmm-1.17 is already installed, skipping it. Step libxsmm took 0.00 seconds. ==================== Installing ScaLAPACK ==================== scalapack-2.2.1 is already installed, skipping it. Step scalapack took 0.00 seconds. ==================== Installing COSMA ==================== COSMA-2.6.2 is already installed, skipping it. Step cosma took 0.00 seconds. ==================== Installing ELPA ==================== elpa-2022.11.001.rc2 is already installed, skipping it. Step elpa took 0.00 seconds. ==================== Installing PT-Scotch ==================== scotch-6.0.0 is already installed, skipping it. Step ptscotch took 1.00 seconds. ==================== Installing SuperLU_DIST ==================== superlu_dist-6.1.0 is already installed, skipping it. Step superlu took 0.00 seconds. ==================== Installing PEXSI ==================== pexsi_dist-1.2.0 is already installed, skipping it. Step pexsi took 0.00 seconds. ==================== Installing QUIP ==================== quip_dist-0.9.10 is already installed, skipping it. Step quip took 0.00 seconds. ==================== Installing gsl ==================== gsl-2.7 is already installed, skipping it. Step gsl took 0.00 seconds. ==================== Installing PLUMED ==================== plumed-2.8.0 is already installed, skipping it. Step plumed took 0.00 seconds. ==================== Installing hdf5 ==================== hdf5-1.12.0 is already installed, skipping it. Step hdf5 took 0.00 seconds. ==================== Installing libvdwxc ==================== libvdwxc-0.4.0 is already installed, skipping it. Step libvdwxc took 0.00 seconds. ==================== Installing spglib ==================== spglib-1.16.2 is already installed, skipping it. Step spglib took 1.00 seconds. ==================== Installing libvori ==================== libvori-220621 is already installed, skipping it. Step libvori took 0.00 seconds. ==================== Installing libtorch ==================== libtorch-1.12.1 is already installed, skipping it. Step libtorch took 0.00 seconds. ==================== Installing spfft ==================== SpFFT-1.0.6 is already installed, skipping it. Step spfft took 0.00 seconds. ==================== Installing spla ==================== SpLA-1.5.4 is already installed, skipping it. Step spla took 0.00 seconds. ==================== Installing SIRIUS ==================== sirius_dist-7.3.2 is already installed, skipping it. Step sirius took 0.00 seconds. Check the output above for error messages and consistency! If everything is OK, you can build a CP2K production binary with make -j ARCH=Linux-gnu-x86_64 VERSION=psmp Alternatively, you can add further checks, e.g. for regression testing, with make -j ARCH=Linux-gnu-x86_64 VERSION=psmp DO_CHECKS=yes or build CP2K only with shared libraries using make -j ARCH=Linux-gnu-x86_64 VERSION=psmp SHARED=yes or build CP2K as a library with make -j ARCH=Linux-gnu-x86_64 VERSION=psmp libcp2k --------------------------- GIT ------------------------------------------ CommitSHA: 4f5dc21076303877f29c6994d9e6233c2a378119 Commmit SHA of submodule in tools/prettify/fprettify: 71781aaaa0cd513e0e25093a3b69fbdd778e8409 Commmit SHA of submodule in exts/dbcsr: e330c82961a1e49f858aa566a81a8257e9ee1265 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 724fb01fc95a183ba9b63747abba1176e9f95463 CommitTime: 2022-12-15 16:23:42 +0100 CommitAuthor: Matthias Krack CommitAuthorEmail: matthias.krack@psi.ch CommitSubject: Allow to limit the number of tasks for the toolchain build ------------------------- System information ----------------------------- Linux 3.10.0-1160.45.1.el7.x86_64 x86_64 ldd (GNU libc) 2.17 --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 unlimited blocks CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited blocks LOCKS max number of file locks held unlimited unlimited MEMLOCK max locked-in-memory address space unlimited unlimited bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 131072 131072 NPROC max number of processes 1543844 1543844 RSS max resident set size 343932928000 343932928000 pages RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 1543844 1543844 STACK max stack size unlimited unlimited bytes --------------------------- SELinux -------------------------------------- SELinux is installed and is Permissive --------------------------- ARCH-file ------------------------------------ #!/bin/bash # # CP2K (GNU x86_64) arch file for Linux clusters # # Tested with: GNU 12.2.0, MPICH 3.4.3 and OpenMPI 4.1.4, # ScaLAPACK 2.2.1, OpenBLAS 0.3.21, FFTW 3.3.10, LIBINT 2.6.0, # LIBXC 6.0.0, ELPA 2022.11.001.rc2, PLUMED 2.8.0, SPGLIB 1.16.2, # LIBVORI 220621, GSL 2.7, COSMA 2.6.2, SIRIUS 7.3.2, LIBTORCH 1.12.1 # on the Merlin cluster (PSI) # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Optionally, GNU compiler and MPI implementation can be specified as arguments. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (15.12.2022) # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ cd tools/toolchain; \ [[ -z "${mpi_implementation}" ]] && mpi_implementation="mpich"; \ [[ -z "${target_cpu}" ]] && target_cpu="native"; \ if [[ -n "${1}" ]]; then \ module add ${1}; \ if [[ -n "${2}" ]]; then \ module add ${2}; \ module list; \ ./install_cp2k_toolchain.sh --install-all -j${maxtasks} --no-arch-files --target-cpu=${target_cpu} --with-gcc=system --with-${mpi_implementation}=system; \ else \ module list; \ ./install_cp2k_toolchain.sh --install-all -j${maxtasks} --no-arch-files --target-cpu=${target_cpu} --with-gcc=system --with-${mpi_implementation}; \ fi; \ else \ ./install_cp2k_toolchain.sh --install-all -j${maxtasks} --no-arch-files --target-cpu=${target_cpu} --with-gcc --with-${mpi_implementation}; \ fi; \ source ./install/setup; \ cd ../..; \ echo; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K only with shared libraries using"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} SHARED=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no SHARED := no TARGET_CPU := native USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001.rc2 USE_FFTW := 3.3.10 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBTORCH := 1.12.1 USE_LIBVORI := 220621 USE_LIBXC := 6.0.0 USE_LIBXSMM := 1.17 USE_OPENBLAS := 0.3.21 USE_PLUMED := 2.8.0 USE_QUIP := 0.9.10 USE_SCALAPACK := 2.2.1 USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 CC := mpicc FC := mpif90 LD := mpif90 AR := ar -r CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU) DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__HAS_IEEE_EXCEPTIONS DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(SHARED), yes) LD_SHARED := $(FC) -shared CFLAGS += -fPIC LDFLAGS := -Wl,--enable-new-dtags CP2K_LIB := $(PWD)/lib/$(ARCH)/$(ONEVERSION) LDFLAGS += -Wl,-rpath=$(CP2K_LIB) LDFLAGS += -Wl,-rpath=$(CP2K_LIB)/exts/dbcsr endif # Settings for regression testing ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG # CFLAGS_DEBUG := -fsanitize=address CFLAGS_DEBUG := -fsanitize=leak FCFLAGS_DEBUG := -fcheck=bounds,do,recursion,pointer FCFLAGS_DEBUG += -fcheck=all,no-array-temps FCFLAGS_DEBUG += -ffpe-trap=invalid,overflow,zero FCFLAGS_DEBUG += -fimplicit-none FCFLAGS_DEBUG += -finit-derived FCFLAGS_DEBUG += -finit-real=snan FCFLAGS_DEBUG += -finit-integer=-42 FCFLAGS_DEBUG += -finline-matmul-limit=0 WFLAGS := -Werror=aliasing WFLAGS += -Werror=ampersand WFLAGS += -Werror=c-binding-type WFLAGS += -Werror=conversion WFLAGS += -Werror=intrinsic-shadow WFLAGS += -Werror=intrinsics-std WFLAGS += -Werror=line-truncation WFLAGS += -Wrealloc-lhs WFLAGS += -Werror=tabs WFLAGS += -Werror=target-lifetime WFLAGS += -Werror=underflow WFLAGS += -Werror=unused-but-set-variable WFLAGS += -Werror=unused-dummy-argument WFLAGS += -Werror=unused-variable endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(PLUMED_LIB) -L$(PLUMED_LIB) -lplumed -lplumedKernel else LIBS += $(PLUMED_LIB)/libplumed.a endif endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/include/elpa_openmp-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(ELPA_LIB) -L$(ELPA_LIB) -lelpa_openmp else LIBS += $(ELPA_LIB)/libelpa_openmp.a endif endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(LIBVORI_LIB) -L$(LIBVORI_LIB) -lvori else LIBS += $(LIBVORI_LIB)/libvori.a endif endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc else LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2 else LIBS += $(LIBINT_LIB)/libint2.a LIBS += $(LIBINT_LIB)/libint2.a endif endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(SPGLIB_LIB) -L$(SPGLIB_LIB) -lsymspg else LIBS += $(SPGLIB_LIB)/libsymspg.a endif endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(LIBXSMM_LIB) -L$(LIBXSMM_LIB) -lxsmmf -lxsmm else LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius LIBS += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla LIBS += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft LIBS += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc LIBS += -Wl,-rpath=$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5 else LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(COSMA_LIB) -L$(COSMA_LIB) -lcosma_prefixed_pxgemm -lcosma -lcosta_prefixed_scalapack -lcosta else LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a endif endif ifneq ($(USE_FFTW),) USE_FFTW := $(strip $(USE_FFTW)) FFTW_INC := $(INSTALL_PATH)/fftw-$(USE_FFTW)/include FFTW_LIB := $(INSTALL_PATH)/fftw-$(USE_FFTW)/lib CFLAGS += -I$(FFTW_INC) DFLAGS += -D__FFTW3 ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(FFTW_LIB) -L$(FFTW_LIB) -lfftw3_mpi -lfftw3_omp -lfftw3 else LIBS += $(FFTW_LIB)/libfftw3_mpi.a LIBS += $(FFTW_LIB)/libfftw3_omp.a LIBS += $(FFTW_LIB)/libfftw3.a endif endif ifneq ($(USE_SCALAPACK),) SCALAPACK_LIB := $(INSTALL_PATH)/scalapack-$(USE_SCALAPACK)/lib ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(SCALAPACK_LIB) -L$(SCALAPACK_LIB) -lscalapack else LIBS += $(SCALAPACK_LIB)/libscalapack.a endif endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(GSL_LIB) -L$(GSL_LIB) -lgsl else LIBS += $(GSL_LIB)/libgsl.a endif endif ifneq ($(USE_OPENBLAS),) USE_OPENBLAS := $(strip $(USE_OPENBLAS)) OPENBLAS_INC := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include OPENBLAS_LIB := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/lib CFLAGS += -I$(OPENBLAS_INC) ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(OPENBLAS_LIB) -L$(OPENBLAS_LIB) -lopenblas else LIBS += $(OPENBLAS_LIB)/libopenblas.a endif endif ifeq ($(shell [ $(shell ldd --version | head -n 1 | tr -s '.' '\n' | tail -n 1) -ge 27 ] && echo yes), yes) ifneq ($(USE_LIBTORCH),) USE_LIBTORCH := $(strip $(USE_LIBTORCH)) LIBTORCH_INC := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/include LIBTORCH_LIB := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/lib CFLAGS += -I$(LIBTORCH_INC) DFLAGS += -D__LIBTORCH LIBS += -Wl,-rpath=$(LIBTORCH_LIB) -L$(LIBTORCH_LIB) -lc10 -ltorch_cpu -ltorch endif endif CFLAGS += $(DFLAGS) $(CFLAGS_DEBUG) CXXFLAGS := $(CFLAGS) --std=c++14 FCFLAGS := $(CFLAGS) $(FCFLAGS_DEBUG) $(WFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 LDFLAGS += $(FCFLAGS) LIBS += -lz -ldl -lstdc++ # End -------------------------- Build-Tools ----------------------------------- Discovering programs ... =========== FC (psmp) =========== mpif90 --version GNU Fortran (GCC) 12.2.0 Copyright (C) 2022 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (psmp) =========== mpicc --version gcc (GCC) 12.2.0 Copyright (C) 2022 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (psmp) =========== ar V GNU ar (GNU Binutils) 2.37 Copyright (C) 2021 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (psmp) ========== make --version GNU Make 3.82 Built for x86_64-redhat-linux-gnu Copyright (C) 2010 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (psmp) ========= /usr/bin/env python3 --version Python 3.6.8 ----------------------- External Modules --------------------------------- Discovering programs ... DBCSR Version: 2.4.1 (2022-08-29) ---------------------------- Modules ------------------------------------- Currently Loaded Modulefiles: 1) binutils/2.37 2) TclTk/8.6.9 3) git/2.33.1 4) cmake/3.23.2 -------------------------- Leak suppressions --------------------------- # Leak suppressions # known leak either related to mpi or scalapack (e.g. showing randomly for Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp) leak:__cp_fm_types_MOD_cp_fm_write_unformatted # leak related to mpi or scalapack triggers sometimes for regtest-kp-2/cc2.inp leak:Cblacs_gridmap leak:blacs_gridmap_ # leaks related to PEXSI leak:PPEXSIDFTDriver # leaks in SuperLU leak:symbfact_distributeMatrix # leak due to compiler bug triggered by combination of OOP and ALLOCATABLE leak:__dbcsr_tensor_types_MOD___copy_dbcsr_tensor_types_Dbcsr_tas_dist_t leak:__dbcsr_tensor_types_MOD___copy_dbcsr_tensor_types_Dbcsr_tas_blk_size_t # MPICH 3.3.2 with GCC 10.3.0 leak:MPIR_Find_local_and_external leak:MPIU_Find_local_and_external # leaks related to SCALAPACK leak:pdpotrf_ # leaks related to COSMA (probably, only the last one is actually needed) leak:cosma::communicator::communicator leak:cosma::cosma_context::register_state leak:cosma::pxgemm leak:cosma::cosma_context >::register_state # leaks related to ELPA leak:cublasCreateFromC # leaks related to PEXSI using GNU 10.3.0 and MPICH 3.3.2 on Merlin leak:MPIR_Dataloop_alloc_and_copy leak:MPIR_Type_contiguous_impl # leaks related to SIRIUS leak:cublasXtDeviceSelect ------------------------------ Make CP2K ------------------------------- make -j 60 ARCH=Linux-gnu-x86_64 VERSION=psmp DO_CHECKS=yes distclean >/shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/make.out 2>&1 make -j 60 ARCH=Linux-gnu-x86_64 VERSION=psmp DO_CHECKS=yes >>/shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/make.out 2>&1 Compilation took 651 seconds make -j 60 ARCH=Linux-gnu-x86_64 VERSION=psmp DO_CHECKS=yes went fine (143 warnings) ----------------------------- CP2K binary ------------------------------ ldd /data/user/krack/rt/gnu-latest-mpich/cp2k/exe/Linux-gnu-x86_64/cp2k.psmp linux-vdso.so.1 => (0x00007fffb229d000) liblsan.so.0 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/lib64/liblsan.so.0 (0x00002ada6447f000) libz.so.1 => /usr/lib64/libz.so.1 (0x00002ada64a37000) libdl.so.2 => /usr/lib64/libdl.so.2 (0x00002ada64c4d000) libstdc++.so.6 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/lib64/libstdc++.so.6 (0x00002ada64e51000) libmpifort.so.12 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/lib/libmpifort.so.12 (0x00002ada64281000) libmpi.so.12 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/lib/libmpi.so.12 (0x00002ada65075000) libgfortran.so.5 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/lib64/libgfortran.so.5 (0x00002ada65c34000) libm.so.6 => /usr/lib64/libm.so.6 (0x00002ada65f01000) libgomp.so.1 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/lib64/libgomp.so.1 (0x00002ada64319000) libgcc_s.so.1 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/lib64/libgcc_s.so.1 (0x00002ada64361000) libquadmath.so.0 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-12.2.0/lib64/libquadmath.so.0 (0x00002ada64382000) libpthread.so.0 => /usr/lib64/libpthread.so.0 (0x00002ada66203000) libc.so.6 => /usr/lib64/libc.so.6 (0x00002ada6641f000) /lib64/ld-linux-x86-64.so.2 (0x00002ada6425b000) librt.so.1 => /usr/lib64/librt.so.1 (0x00002ada667ed000) libpciaccess.so.0 => /usr/lib64/libpciaccess.so.0 (0x00002ada669f5000) libOpenCL.so.1 => /usr/lib64/libOpenCL.so.1 (0x00002ada66bff000) libxml2.so.2 => /usr/lib64/libxml2.so.2 (0x00002ada66e1e000) liblzma.so.5 => /usr/lib64/liblzma.so.5 (0x00002ada67188000) ------------------------------------------------------------------------ *************************** Testing started **************************** ----------------------------- Settings --------------------------------- MPI ranks: 2 OpenMP threads: 2 GPU devices: 0 Workers: 15 Timeout [s]: 400 Work base dir: /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13 MPI exec: ['srun', '--exclusive', '--cpus-per-task=2'] Keepalive: False Debug: False ARCH: Linux-gnu-x86_64 VERSION: psmp Flags: omp,libint,fftw3,libxc,pexsi,elpa,parallel,mpi3,scalapack,cosma,quip,xsmm,max_contr=4,plumed2,has_ieee_exceptions,spglib,sirius,check_diag,libvori,libbqb,libvdwxc ------------------------------------------------------------------------ Copying test files ... done Skipping TMC/regtest_ana_on_the_fly because its requirements are not satisfied. Launched 330 test directories and 15 worker... >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-double-hybrid-stress-numer-laplace H2O_br89_mp2_numer.inp 25.54239952 OK ( 45.57 sec) CH3_br89_mp2_numer.inp -2.036081343 OK ( 9.90 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-double-hybrid-stress-numer-laplace (1 of 330) done in 55.47 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-double-hybrid-grad-laplace H2O_br89_mp2.inp -17.15257683 OK ( 47.66 sec) CH_br89_mp2.inp -6.993666589 OK ( 57.37 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-double-hybrid-grad-laplace (2 of 330) done in 105.04 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-double-hybrid-stress-numer-meta H2O_tpss_mp2_numer.inp 25.48475769 OK ( 72.90 sec) CH3_tpss_mp2_numer.inp -1.978803939 OK ( 43.94 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-double-hybrid-stress-numer-meta (3 of 330) done in 116.84 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/UNIT dbt_tas_unittest - OK ( 2.14 sec) libcp2k_unittest - OK ( 19.79 sec) parallel_rng_types_unittest - OK ( 16.47 sec) memory_utilities_unittest - OK ( 34.79 sec) dbt_unittest - OK ( 35.71 sec) grid_unittest - OK ( 1.64 sec) nequip_unittest - OK ( 27.92 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/UNIT (4 of 330) done in 138.47 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-double-hybrid-stress-meta H2O_tpss_mp2_an.inp 25.48691942 OK ( 21.04 sec) CH3_tpss_mp2_an.inp -2.548305507 OK ( 27.04 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-double-hybrid-stress-meta (5 of 330) done in 48.07 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-sos-mp2-grad RI_laplace_MP2_H2O.inp -17.12960393 OK ( 24.23 sec) RI_laplace_MP2_H2O_degen.inp -17.12960353 OK ( 86.61 sec) RI_laplace_MP2_CH3.inp -7.097559569 OK ( 27.40 sec) RI_laplace_MP2_H2O_id.inp -17.12821381 OK ( 23.52 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-sos-mp2-grad (6 of 330) done in 161.77 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ri-rpa-grad RI_RPA_grad_MP2_H2O.inp -16.99462224 OK ( 31.55 sec) RI_RPA_grad_MP2_CH3.inp -7.515607385 OK ( 44.92 sec) RI_RPA_grad_MP2_H2O_HF_PBE.inp -17.05784304 OK ( 52.88 sec) RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp -17.06623289 OK ( 53.70 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ri-rpa-grad (7 of 330) done in 183.04 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-double-hybrid-grad-meta H2O_tpss_mp2.inp -17.1599027 OK ( 51.32 sec) CH_tpss_mp2.inp -7.008734724 OK ( 43.42 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-double-hybrid-grad-meta (8 of 330) done in 94.74 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-double-hybrid-grad-numer-meta H2O_tpss_mp2.inp -17.15988541 OK ( 123.50 sec) CH_tpss_mp2.inp -7.570243541 OK ( 40.35 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-double-hybrid-grad-numer-meta (9 of 330) done in 163.85 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-grad-solvers H2O_grad_cg.inp -16.99004981 OK ( 18.09 sec) H2O_grad_sd.inp -16.99004966 OK ( 29.53 sec) H2O_grad_pr.inp -16.99004958 OK ( 41.84 sec) H2O_grad_richardson.inp -16.99005098 OK ( 61.44 sec) H2O_grad_cg_enforce.inp -16.99004981 OK ( 44.03 sec) H2O_grad_cg_recalc.inp -16.99004949 OK ( 59.58 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-grad-solvers (10 of 330) done in 254.51 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-loc_powf run.inp 94.87436555 OK ( 118.98 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-loc_powf (11 of 330) done in 118.98 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ec-meta N2_pade_tpss.inp -19.52954681 OK ( 27.28 sec) N2_tpss_pade.inp -19.79549239 OK ( 34.93 sec) N2_pade_br89.inp -19.51904404 OK ( 69.26 sec) N2_br89_pade.inp -19.79537031 OK ( 40.49 sec) N2_pade_tpss_stress.inp -501.9698655 OK ( 31.77 sec) N2_tpss_pade_stress.inp -502.6524013 OK ( 15.13 sec) N2_pade_br89_stress.inp -503.2732521 OK ( 23.54 sec) N2_br89_pade_stress.inp -502.5432922 OK ( 32.26 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ec-meta (12 of 330) done in 274.66 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-grad-2 O2_dyn.inp -31.51914825 OK ( 53.96 sec) O2_dyn_mme.inp 0.50585576 OK ( 23.21 sec) CH_dyn_screen.inp -5.700357992 OK ( 43.77 sec) MOM_MP2_geoopt.inp -13.96987372 OK ( 69.50 sec) H2O_MD_mme.inp -17.0568076 OK ( 52.29 sec) O2_dyn_ri-hfx.inp -31.51851136 OK ( 40.16 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-grad-2 (13 of 330) done in 282.89 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp -5.868029711 OK ( 83.55 sec) H2O_grad_admm_default.inp -17.00479536 OK ( 20.40 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-admm-grad-numer (14 of 330) done in 103.96 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp -17.49878265 OK ( 55.74 sec) CH_pbe_mp2.inp -7.566477297 OK ( 25.37 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-double-hybrid-grad-numer (15 of 330) done in 81.11 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.16010485 OK ( 39.34 sec) Cubic_RPA_H2O_check_filtering.inp -17.16010483 OK ( 16.00 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932 OK ( 27.80 sec) Cubic_RPA_CH3.inp -7.414901056 OK ( 17.18 sec) Cubic_RPA_H2O_standard_svd.inp -17.16010485 OK ( 23.10 sec) RPA_kpoints_H2O.inp -17.38388836 OK ( 22.66 sec) RPA_kpoints_H2O_batched.inp -17.38388839 OK ( 50.40 sec) Cubic_RPA_H2O_admm.inp -17.14706579 OK ( 55.80 sec) Cubic_RPA_CH3_ri-hfx.inp -7.414775788 OK ( 17.28 sec) Cubic_RPA_H2O_ri-hfx.inp -17.15986502 OK ( 37.22 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-rpa-cubic-scaling (16 of 330) done in 306.76 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp -0.5900568488 OK ( 14.75 sec) CH3_pbe_mp2_an.inp -2.463590863 OK ( 93.72 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-double-hybrid-stress-numer (17 of 330) done in 108.48 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -0.5900558954 OK ( 5.04 sec) CH3_pbe_mp2_an.inp -2.463590863 OK ( 25.57 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-double-hybrid-stress (18 of 330) done in 30.61 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-rpa-cubic-scaling-2 H2O_md.inp -17.13927411 OK ( 12.92 sec) H2O_md_periodic.inp -17.15231032 OK ( 88.41 sec) H2O_dh_admm.inp -17.3969899 OK ( 50.14 sec) H2O_dh_meta.inp -17.17027964 OK ( 56.78 sec) H2O_dh_stress.inp 0.9575053973 OK ( 98.90 sec) CH3_md_admm.inp -7.381219035 OK ( 57.11 sec) CH3_md_periodic.inp -7.35705723 OK ( 50.69 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-rpa-cubic-scaling-2 (19 of 330) done in 414.96 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.49878265 OK ( 26.72 sec) CH_pbe_mp2.inp -7.494305861 OK ( 71.36 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-double-hybrid-grad (20 of 330) done in 98.07 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-admm-libxc H2O-BP-PBEX.inp -17.17292555 OK ( 16.58 sec) H2O-BP-OPTX.inp -17.17308288 OK ( 28.50 sec) H2O-BP-BECKEX.inp -17.17219212 OK ( 62.08 sec) H2O-BP-Coul.inp -17.17292555 OK ( 38.89 sec) H2O-BP-sr.inp -16.71207469 OK ( 14.56 sec) H2O-BP-lr.inp -16.68987157 OK ( 17.82 sec) H2O-BP-cl.inp -17.63507875 OK ( 49.79 sec) H2O-BP-cl-trunc.inp -17.62988499 OK ( 37.00 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-admm-libxc (21 of 330) done in 265.23 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp 12.1337938 OK ( 68.85 sec) CH_grad_admm_numerical.inp -12.59615 OK ( 204.03 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-admm-stress-numer (22 of 330) done in 272.88 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp -16.85941876 OK ( 20.64 sec) CH_grad_admm_none.inp -5.846828572 OK ( 80.73 sec) H2O_grad_admm.inp -16.87978481 OK ( 37.35 sec) CH_grad_admm.inp -5.847426937 OK ( 12.75 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-admm-grad (23 of 330) done in 151.47 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp -9.326270696 OK ( 7.84 sec) CH_mp2_lr.inp -5.767671299 OK ( 83.69 sec) H2O_mp2_lr_Coulomb_metric.inp -9.324786141 OK ( 60.72 sec) H2O_mp2_mix_cl.inp -8.270687312 OK ( 28.36 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-lr-stress (24 of 330) done in 180.61 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/LIBTEST/libvori test_01.inp - OK ( 27.92 sec) test_02.inp - OK ( 27.84 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/LIBTEST/libvori (25 of 330) done in 55.76 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp -16.9280599 OK ( 53.82 sec) H2O_mp2_lr_mme.inp -16.85268825 OK ( 134.36 sec) CH_mp2_lr.inp -7.102688861 OK ( 30.06 sec) H2O_mp2_lr_Coulomb_metric.inp - OK ( 17.83 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-lr-grad (26 of 330) done in 236.07 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/LIBTEST/libbqb test_01.inp - OK ( 77.56 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/LIBTEST/libbqb (27 of 330) done in 77.56 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp -0.09704622615 OK ( 45.59 sec) opt_basis_O_auto_gen.inp -0.09700205591 OK ( 46.35 sec) opt_basis_O_num_func.inp -0.0970658867 OK ( 147.08 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ri-mp2-opt (28 of 330) done in 239.03 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp -8.793874408 OK ( 101.45 sec) CH_stress_admm_none.inp -3.609428604 OK ( 72.04 sec) H2O_stress_admm.inp -9.357495738 OK ( 41.95 sec) CH_stress_admm.inp -3.521392931 OK ( 67.84 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-admm-stress (29 of 330) done in 283.28 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-dcdft-stress N2_t01.inp 32.78410137 OK ( 35.75 sec) N2_t02.inp 32.79152051 OK ( 48.82 sec) N2_t03.inp 32.72614346 OK ( 23.66 sec) N2_t04.inp 32.79152051 OK ( 8.27 sec) N2_t05.inp 27.69731451 OK ( 20.38 sec) N2_t06.inp -502.5303313 OK ( 21.44 sec) N2_t07.inp -503.3707601 OK ( 78.10 sec) N2_t08.inp -502.5249325 OK ( 82.53 sec) N2_t09.inp 68.72133419 OK ( 21.21 sec) N2_t10.inp 69.03318163 OK ( 30.39 sec) N2_t11.inp -460.746607 OK ( 16.04 sec) N2_t12.inp -460.7641711 OK ( 18.42 sec) N2_t13.inp -497.8526901 OK ( 77.57 sec) N2_t14.inp -497.8527173 OK ( 22.97 sec) N2_t15.inp -498.1219704 OK ( 21.47 sec) N2_t16.inp -498.1219693 OK ( 41.07 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-dcdft-stress (30 of 330) done in 568.09 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 46.01 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 50.20 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-corr_dipm (31 of 330) done in 96.21 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-rma-3D H2O-32-dftb-ls-2_mult.inp -32.57418728 OK ( 26.48 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 5.47 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 29.04 sec) H2-big-nimages.inp -27.80842206 OK ( 42.99 sec) H2O_grad_gpw.inp -16.99004949 OK ( 32.44 sec) H2O-6.inp -17.14603642 OK ( 22.81 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-rma-3D (32 of 330) done in 159.23 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ec-stress N2_t01.inp 32.64435668 OK ( 5.30 sec) N2_t02.inp 32.64505789 OK ( 24.84 sec) N2_t03.inp 32.58331509 OK ( 30.88 sec) N2_t04.inp 32.70269706 OK ( 17.80 sec) N2_t05.inp -499.9182724 OK ( 101.42 sec) N2_t06.inp -502.6118081 OK ( 40.77 sec) N2_t07.inp -509.7065619 OK ( 41.53 sec) N2_t08.inp -440.0202654 OK ( 62.76 sec) N2_t08b.inp -504.24343 OK ( 21.73 sec) N2_t09.inp -506.2002168 OK ( 107.20 sec) N2_t10.inp -439.5820878 OK ( 23.16 sec) N2_t11.inp -499.2814626 OK ( 56.48 sec) N2_t12.inp -569.3679828 OK ( 18.05 sec) N2_t13.inp -568.6940425 OK ( 53.54 sec) N2_t14.inp -569.2092325 OK ( 38.33 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ec-stress (33 of 330) done in 643.79 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.337744307 OK ( 46.43 sec) H2O-rsLDAlrMP2.inp -17.1388441 OK ( 55.11 sec) H2O-B2P3LYP.inp -17.03098229 OK ( 6.49 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-rs-dhft (34 of 330) done in 108.03 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-dcdft-force N2_t01.inp -19.81197882 OK ( 7.65 sec) N2_t02.inp -19.91899995 OK ( 11.44 sec) N2_t03.inp -19.81087922 OK ( 48.49 sec) N2_t04.inp -19.91950765 OK ( 23.41 sec) N2_t05.inp -19.59707262 OK ( 46.97 sec) N2_t06.inp -19.79453105 OK ( 155.77 sec) N2_t07.inp -19.51844525 OK ( 77.99 sec) N2_t08.inp -19.7947746 OK ( 7.76 sec) N2_t09.inp -19.91097456 OK ( 18.77 sec) N2_t10.inp -19.91089402 OK ( 34.99 sec) N2_t11.inp -19.80703852 OK ( 26.59 sec) N2_t12.inp -19.80703802 OK ( 33.95 sec) N2_t13.inp -19.89045433 OK ( 83.28 sec) N2_t14.inp -19.89046878 OK ( 43.15 sec) N2_t15.inp -19.89446268 OK ( 21.51 sec) N2_t16.inp -19.89447308 OK ( 10.79 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-dcdft-force (35 of 330) done in 652.51 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.86110233 OK ( 26.38 sec) H2O-sos-mp2-lr.inp -16.861067 OK ( 61.50 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-sos-mp2-lr (36 of 330) done in 87.89 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-block H2O_block_mp2.inp -17.18255771 OK ( 72.68 sec) CH3_block_mp2.inp -7.284101371 OK ( 50.99 sec) H2O_block_lr.inp -16.85061087 OK ( 52.24 sec) H2O_block_rpa.inp -17.14569122 OK ( 74.91 sec) H2O_block_mp2_grad.inp -16.99004949 OK ( 35.77 sec) H2O_block_sos_mp2_grad.inp -17.12960353 OK ( 57.80 sec) H2O_block_rpa_grad.inp - OK ( 55.28 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-block (37 of 330) done in 399.68 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-negf li_chain.inp - OK ( 57.07 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-negf (38 of 330) done in 57.07 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-hfx-ri-2 CH-hfx-ri-rho.inp -38.2647436 OK ( 53.67 sec) CH-hfx-ri-mo.inp -38.26766414 OK ( 135.56 sec) Ne-hfx-pbc-metric-rho.inp -636.7201038 OK ( 37.31 sec) Ne-hfx-pbc-metric-mo.inp -635.5117223 OK ( 67.00 sec) CH3-b3lyp-ADMM.inp -7.413742784 OK ( 48.61 sec) H2O-pbe0-stress-truncated.inp 1.085028583 OK ( 28.31 sec) H2O-hfx-stress-identity.inp 0.788736348 OK ( 35.51 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-hfx-ri-2 (39 of 330) done in 405.98 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 22.17 sec) TMC_ana_density.inp 0.139659294 OK ( 18.61 sec) TMC_ana_G_R.inp 0.005121194206 OK ( 75.29 sec) TMC_ana_dip_cl.inp - OK ( 22.94 sec) TMC_ana_deviation.inp 0.7681257138 OK ( 34.63 sec) TMC_ana_all.inp 0.7681257138 OK ( 62.14 sec) TMC_ana_extend_trajectory.inp - OK ( 15.60 sec) TMC_ana_restart.inp 0.7576606992 OK ( 19.92 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/TMC/regtest_ana_post_proc (40 of 330) done in 271.30 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.04957937 OK ( 95.87 sec) H2O-mp2-gpw-lr.inp -16.9640689 OK ( 6.57 sec) H2O-ri-mp2-lr.inp -16.86182188 OK ( 21.19 sec) H2O-ri-mp2-lr-mme.inp -16.85618539 OK ( 26.47 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-lr (41 of 330) done in 150.10 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-negf-fft li_chain_kp.inp - OK ( 113.31 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-negf-fft (42 of 330) done in 113.31 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685758 OK ( 47.01 sec) Cubic_RPA_RSE_H2.inp -1.174785704 OK ( 18.07 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ri-rpa-rse (43 of 330) done in 65.08 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.84782896 OK ( 52.54 sec) H2O-ri-rpa-lr-mme.inp -16.85102758 OK ( 32.59 sec) H2O-rpa-axk-lr.inp -16.84095653 OK ( 28.29 sec) H2O-rpa-cubic-lr.inp -16.86772488 OK ( 48.60 sec) H2O-rpa-cubic-lr-mme.inp -16.85766748 OK ( 21.83 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-rpa-lr (44 of 330) done in 183.86 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-rma H2O-32-dftb-ls-2_mult.inp -32.57418728 OK ( 66.04 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 65.46 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 22.66 sec) H2O-OT-ASPC-1_clusters.inp -17.13993295 OK ( 149.61 sec) H2-big-nimages.inp -27.80842206 OK ( 40.97 sec) H2-big-nimages_clusters.inp -27.80842206 OK ( 9.70 sec) H2O_grad_gpw.inp -16.99004949 OK ( 16.47 sec) H2O-6.inp -17.14603642 OK ( 12.46 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-rma (45 of 330) done in 383.37 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.23050741 OK ( 40.16 sec) RPA_AXK_H2O_svd.inp -17.23049262 OK ( 98.60 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ri-rpa-axk (46 of 330) done in 138.75 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-cdft-hirshfeld-3 HeH-noconstraint.inp 0.1450972684 OK ( 46.78 sec) HeH-cdft-1.inp 0.1552195047 OK ( 61.27 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-cdft-hirshfeld-3 (47 of 330) done in 108.05 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.14569122 OK ( 36.88 sec) RI_RPA_H2O_overlap_metric.inp -17.14553885 OK ( 26.93 sec) RI_RPA_CH3.inp -7.415612316 OK ( 99.99 sec) RI_RPA_H2O_SYRK.inp -17.14569122 OK ( 64.66 sec) RI_RPA_minimax_H_atom.inp -0.5101229015 OK ( 59.15 sec) RI_RPA_H2O_minimax.inp -17.14569126 OK ( 42.34 sec) RI_RPA_H2O_PBE0.inp -17.12286363 OK ( 94.21 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.12521782 OK ( 85.17 sec) RI_RPA_H2O_Obara_Saika.inp -17.16020446 OK ( 43.22 sec) RI_RPA_H2O_svd.inp -17.14569122 OK ( 190.78 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.14553012 OK ( 150.25 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ri-rpa (48 of 330) done in 893.57 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/TMC/regtest TMC_walltime.inp 0.7113671193 OK ( 31.31 sec) TMC_1pot_H2ONH4.inp 0.2032876892 OK ( 88.92 sec) TMC_prot_reorder.inp 4.776191085 OK ( 17.42 sec) TMC_atom_swap_test.inp 0.8489590588 OK ( 52.96 sec) TMC_PT.inp 0.5502905115 OK ( 17.06 sec) TMC_NPT.inp 4.418352709 OK ( 26.05 sec) TMC_NPT_2pot.inp 4.768287629 OK ( 35.59 sec) TMC_NPT_2pot_2.inp 4.765842616 OK ( 30.95 sec) TMC_NPT_2pot_PT.inp 4.785570832 OK ( 49.59 sec) TMC_sub_box.inp - OK ( 51.87 sec) TMC_test_restart_0.inp 0.5647552594 OK ( 7.86 sec) TMC_test_restart_1.inp 0.5521805034 OK ( 34.87 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/TMC/regtest (49 of 330) done in 444.47 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254 OK ( 31.46 sec) simple_non-ortho_grid_validate.inp -18.04976254 OK ( 15.80 sec) simple_non-ortho_grid_ref.inp -18.04976254 OK ( 13.05 sec) simple_non-ortho_grid_dgemm.inp -18.05635371 OK ( 18.01 sec) simple_ortho_grid_auto.inp -21.04944231 OK ( 3.88 sec) simple_ortho_grid_validate.inp -21.04944231 OK ( 47.62 sec) simple_ortho_grid_ref.inp -21.04944231 OK ( 27.54 sec) simple_ortho_grid_dgemm.inp -21.04944232 OK ( 76.82 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472 OK ( 110.66 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857473 OK ( 34.85 sec) H2O-1_ortho_grid_auto.inp -17.17857476 OK ( 33.04 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476 OK ( 29.22 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-grid (50 of 330) done in 441.97 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-tddfpt-admm h2o_a01.inp -17.21071639 OK ( 32.78 sec) h2o_a02.inp -17.20961421 OK ( 52.01 sec) h2o_a03.inp -17.20804254 OK ( 46.56 sec) h2o_a04.inp -17.20949406 OK ( 49.46 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-tddfpt-admm (51 of 330) done in 180.82 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-debug-6 <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-debug-6 (52 of 330) done in 0.00 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.010674466 OK ( 25.03 sec) He+-noconstraint.inp -2.050079345 OK ( 12.21 sec) H-noconstraint.inp -0.4573446578 OK ( 14.32 sec) HeH-cdft-1.inp 1.135281643 OK ( 72.98 sec) HeH-cdft-2.inp 1.681172869 OK ( 52.35 sec) HeH-cdft-3.inp 1.197176183 OK ( 43.86 sec) HeH-cdft-4.inp 1.567706386 OK ( 9.04 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-cdft-hirshfeld (53 of 330) done in 229.79 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-debug-1 h2o_dipole.inp 0.9089276367 OK ( 19.32 sec) h2o_polar.inp 16.63476914 OK ( 18.23 sec) h2o_pdip.inp 0.9610185618 OK ( 24.59 sec) h2o_periodic.inp 13.97414407 OK ( 100.85 sec) h2o_gga.inp 16.51424715 OK ( 31.85 sec) h2o_gapw.inp 17.06084534 OK ( 19.66 sec) h2o_gapw_xc.inp 17.06560589 OK ( 40.60 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-debug-1 (54 of 330) done in 255.09 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.348578849 OK ( 22.00 sec) CH3-BP-MO_NO_DIAG.inp -7.348578849 OK ( 41.84 sec) CH3-BP-CAUCHY.inp -7.348578849 OK ( 31.69 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244368 OK ( 12.94 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.5056052759 OK ( 42.84 sec) H2O-ADMMP-OPTX.inp -16.84585714 OK ( 79.48 sec) O2-triplet-ADMMS.inp -31.32005439 OK ( 42.77 sec) MD-1.inp -8.052122225 OK ( 35.39 sec) H2-geo-ALL.inp -1.155603004 OK ( 34.74 sec) MD-2-ALL.inp -8.053185719 OK ( 36.89 sec) H2-geo-XC.inp -1.152015742 OK ( 100.61 sec) H2O-ADMMP-XC.inp -16.85600729 OK ( 83.40 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-admm-gapw (55 of 330) done in 564.58 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/SIRIUS/regtest-1 Au.inp -147.2278943 OK ( 44.18 sec) Fe.inp -253.6686523 OK ( 84.42 sec) Fe_dos.inp -253.6686523 OK ( 15.87 sec) He-full-potential.inp -2.835108289 OK ( 47.10 sec) SrVO.inp -156.3871151 OK ( 41.04 sec) LiF.inp -36.65853406 OK ( 111.71 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/SIRIUS/regtest-1 (56 of 330) done in 344.32 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-pod helium-pbe-3A.inp -5.073245962 OK ( 17.65 sec) helium-pbe-4A.inp -5.080595414 OK ( 150.03 sec) helium-pbe-5A.inp -5.082976664 OK ( 28.01 sec) ethylene-pbe-4A.inp -26.56120429 OK ( 28.54 sec) furane-pbe-4A.inp -80.83277823 OK ( 104.52 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-pod (57 of 330) done in 328.75 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-debug-2 h2o_lri.inp 22.21656873 OK ( 56.66 sec) h2o_pade_fd.inp 16.83333632 OK ( 38.03 sec) h2o_hfx.inp 15.5040875 OK ( 32.61 sec) h2o_hfx_admm.inp 15.32510905 OK ( 43.17 sec) h2o_admm_gapw.inp 16.54147148 OK ( 71.91 sec) h2o_admm_x.inp 16.58354442 OK ( 44.32 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-debug-2 (58 of 330) done in 286.71 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.87501 OK ( 11.23 sec) Ne-LDA-e_range.inp 829.640328 OK ( 23.72 sec) H2O-B3LYP-full.inp 519.822873 OK ( 55.77 sec) H2O-B3LYP-full-restart.inp - OK ( 12.39 sec) CO-PBE0.inp 519.471902 OK ( 19.54 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 34.22 sec) H2O-32-ot_solver.inp 500.422869 OK ( 49.18 sec) Ne-pbc-truncated.inp 890.773794 OK ( 12.60 sec) Ne-pbc-truncated-tc_metric.inp 890.78082 OK ( 51.78 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 41.42 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 31.98 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 21.02 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 50.68 sec) CH3-PBE-uks.inp 265.243341 OK ( 25.39 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 37.24 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 23.24 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-xastdp (59 of 330) done in 501.40 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-stda-force-4 h2o_v01.inp 402.001461 OK ( 43.37 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-stda-force-4 (60 of 330) done in 43.37 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 42.12 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 90.93 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 55.03 sec) O2-HF-uks.inp 524.866496 OK ( 93.05 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 121.24 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 148.53 sec) Ne-pbc-truncated.inp 919.922795 OK ( 94.63 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 12.46 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 14.33 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-gw2x (61 of 330) done in 672.32 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-stda-force-3 h2o_f18.inp -16.6686002 OK ( 53.14 sec) h2o_f19.inp -16.67209151 OK ( 44.87 sec) h2o_f20.inp -16.67215318 OK ( 29.39 sec) h2o_f21.inp -17.01262005 OK ( 36.68 sec) h2o_f22.inp -17.13162782 OK ( 42.20 sec) h2o_f23.inp -17.19069235 OK ( 17.51 sec) h2o_f24.inp -17.19751729 OK ( 23.11 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-stda-force-3 (62 of 330) done in 246.88 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-stda-force-2 h2o_f09.inp -17.04837819 OK ( 75.12 sec) h2o_f10.inp -16.66860074 OK ( 86.43 sec) h2o_f10b.inp -17.00363265 OK ( 39.05 sec) h2o_f10c.inp -17.1129058 OK ( 38.63 sec) h2o_f11.inp -17.23630838 OK ( 35.08 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-stda-force-2 (63 of 330) done in 274.32 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-debug-3 h2o_pbe0.inp 0.4119019637 OK ( 22.36 sec) h2o_pbe0_admm.inp 0.4263691899 OK ( 151.41 sec) h2o_HSE06.inp 0.4362638654 OK ( 64.62 sec) h2o_HSE06_admm.inp 0.3816884589 OK ( 132.13 sec) h2o_pbe0TC.inp 0.4301922613 OK ( 70.79 sec) h2o_pbe0TC_admm.inp 0.4265878627 OK ( 28.74 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-debug-3 (64 of 330) done in 470.06 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.010674466 OK ( 57.13 sec) HeH-cdft-state-1.inp 0.1610583372 OK ( 73.99 sec) HeH-cdft-state-2.inp 1.84971097 OK ( 74.12 sec) HeH-mixed-cdft-1.inp 204.3571383 OK ( 115.78 sec) HeH-mixed-cdft-2.inp 154.1498191 OK ( 121.15 sec) HeH-mixed-cdft-3.inp -2.804776098 OK ( 136.45 sec) HeH-mixed-cdft-8.inp 204.3571383 OK ( 104.16 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-cdft-hirshfeld-2 (65 of 330) done in 682.78 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-stda-force h2o_f01.inp -17.04837835 OK ( 113.55 sec) h2o_f02.inp -17.10271326 OK ( 12.66 sec) h2o_f03.inp -17.00411158 OK ( 81.12 sec) h2o_f04.inp -17.04707452 OK ( 38.54 sec) h2o_f05.inp -17.24250916 OK ( 10.54 sec) h2o_f06.inp -17.24250916 OK ( 34.78 sec) h2o_f07.inp -17.23463663 OK ( 46.76 sec) h2o_f08a.inp -17.23033252 OK ( 104.10 sec) h2o_f08b.inp -17.2320736 OK ( 55.55 sec) CH2O_stda-xtb-s_virtual_shift.inp 0.0779158 OK ( 23.78 sec) water_xTB_virtual_shift.inp 0.236164 OK ( 53.06 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-stda-force (66 of 330) done in 574.42 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-debug-4 h2o_dip01.inp -0.150643971 OK ( 38.64 sec) h2o_dip02.inp 0.1490383186 OK ( 8.19 sec) h2o_dip03.inp 0.1490383203 OK ( 27.83 sec) h2o_dip04.inp 0.1278917241 OK ( 47.99 sec) h2o_dip05.inp 0.08046314084 OK ( 40.95 sec) h2o_dip06a.inp 0.09406754787 OK ( 30.33 sec) h2o_dip06.inp 0.1132629666 OK ( 72.90 sec) h2o_dip07.inp 0.1712863223 OK ( 28.09 sec) h2o_dip08.inp 0.150416155 OK ( 75.45 sec) h2o_dip09.inp 0.1010812667 OK ( 69.97 sec) h2o_dip10.inp 0.1506442669 OK ( 53.46 sec) h2o_dip11.inp 0.08046596943 OK ( 80.30 sec) h2o_dip11b.inp 0.1046783639 OK ( 14.10 sec) h2o_dip12.inp -0.1294597472 OK ( 91.72 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-debug-4 (67 of 330) done in 679.90 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/xTB/regtest-stda water_xTB.inp 0.125917 OK ( 15.03 sec) water_xTB_2.inp 0.186821 OK ( 18.15 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/xTB/regtest-stda (68 of 330) done in 33.17 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-tddfpt-force-2 h2o_f11.inp -17.08499354 OK ( 16.89 sec) h2o_f12.inp -17.23314438 OK ( 32.85 sec) h2o_f13.inp -17.21220473 OK ( 40.04 sec) h2o_f14.inp -17.07269323 OK ( 44.93 sec) h2o_f15.inp -17.18915023 OK ( 77.73 sec) h2o_f16.inp -17.18920547 OK ( 45.49 sec) h2o_f17.inp -17.20476266 OK ( 89.80 sec) h2o_f18.inp -16.70951382 OK ( 25.81 sec) h2o_f19.inp -17.21018149 OK ( 76.85 sec) h2o_f20.inp -17.18911874 OK ( 24.84 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-tddfpt-force-2 (69 of 330) done in 475.24 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-embed H2O_H2_pbe.inp -18.32163639 OK ( 79.76 sec) H2O_H2_pbe_mp2.inp -18.31785125 OK ( 32.37 sec) H2O_H2_pbe_rpa_restart.inp -18.36108568 OK ( 42.07 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521806 OK ( 137.19 sec) H_H_pbe_pbe0_triplet.inp -0.9402972347 OK ( 111.05 sec) H_H_pbe_pbe0_triplet_restart.inp -0.9402972346 OK ( 32.86 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185 OK ( 39.50 sec) H2O_H2_pbe_grid.inp -18.32462498 OK ( 136.78 sec) H_H_pbe_pbe0_triplet_grid.inp -0.9402882654 OK ( 25.97 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.9402882654 OK ( 47.56 sec) H_H_given_embed.inp -0.4908067895 OK ( 117.12 sec) H2O_H2_pbe_baerends_uks.inp -18.32467602 OK ( 92.52 sec) H2O_H2_pbe_FAB.inp -18.38265854 OK ( 92.22 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-embed (70 of 330) done in 986.98 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/xTB/regtest-stda-force h2o_f12.inp -5.850528424 OK ( 24.42 sec) h2o_f13.inp -5.768600886 OK ( 22.64 sec) h2o_f14.inp -5.768600886 OK ( 61.42 sec) h2o_f18.inp -5.769593107 OK ( 48.76 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/xTB/regtest-stda-force (71 of 330) done in 157.24 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.97332797 OK ( 21.18 sec) H2O-elpa-redistribute-forced.inp -16.97332797 OK ( 44.63 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-elpa-2 (72 of 330) done in 65.81 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/xTB/regtest-2 H2O-field-gopt.inp -5.769707956 OK ( 44.18 sec) H2O-field-gopt-lsd.inp -5.769707972 OK ( 14.53 sec) H2O-field.inp - OK ( 48.47 sec) H2O-field-lsd.inp -5.769592333 OK ( 7.91 sec) HF-field.inp -5.628133293 OK ( 41.56 sec) HF-field-gopt.inp -5.663678311 OK ( 37.76 sec) HF-field-debug.inp - OK ( 40.94 sec) HF-dfilter-debug.inp - OK ( 39.88 sec) HF-dfield-gopt.inp -5.660658889 OK ( 61.72 sec) HF-dfield.inp -5.660522424 OK ( 54.27 sec) HF-dfield-debug.inp - OK ( 56.40 sec) HF-loc-field.inp -5.652863033 OK ( 17.93 sec) HF-loc-field-gopt.inp -5.670046543 OK ( 9.29 sec) HF-loc-field-debug.inp - OK ( 24.26 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/xTB/regtest-2 (73 of 330) done in 499.11 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-almo-strong atomic-water.inp -33.93945472 OK ( 75.56 sec) bn.inp -50.59995923 OK ( 27.32 sec) BNH2-sheet.inp -13.64184838 OK ( 25.71 sec) FH-chain.strong.inp -98.6388508 OK ( 113.34 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-almo-strong (74 of 330) done in 241.92 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/xTB/regtest-1 ch2o.inp -7.844565703 OK ( 42.99 sec) ch2o_geo.inp -7.846529425 OK ( 54.12 sec) ch2o_lsd.inp -7.196501824 OK ( 34.74 sec) ch2o_smear.inp -7.196501824 OK ( 48.00 sec) tmol.inp -41.90845661 OK ( 16.86 sec) h2.inp -1.034582236 OK ( 80.09 sec) h2_kab.inp -0.9981670761 OK ( 82.25 sec) h2o-md.inp -185.1438571 OK ( 61.31 sec) h2o_str.inp -5.765246732 OK ( 35.42 sec) h2o-atprop.inp -185.162622 OK ( 23.32 sec) h2o-atprop0.inp -187.4549931 OK ( 5.60 sec) si_geo.inp -14.51194887 OK ( 14.82 sec) si_kp.inp -14.73191413 OK ( 44.10 sec) h2o_dimer.inp -11.54506384 OK ( 7.71 sec) ghost.inp -1.034582219 OK ( 20.88 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/xTB/regtest-1 (75 of 330) done in 572.19 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-tddfpt-force h2o_f01.inp -16.9707221 OK ( 70.27 sec) h2o_f02.inp -17.00582466 OK ( 41.75 sec) h2o_f03.inp -17.00548875 OK ( 72.60 sec) h2o_f04.inp -17.10679698 OK ( 119.68 sec) h2o_f05.inp -17.09136193 OK ( 36.77 sec) h2o_f06.inp -16.55487975 OK ( 86.31 sec) h2o_f07.inp -17.00806156 OK ( 52.11 sec) h2o_f08.inp -17.12526296 OK ( 34.88 sec) h2o_f09.inp -17.21975281 OK ( 160.99 sec) h2o_f10.inp -17.0295482 OK ( 16.27 sec) h2o_f10b.inp -17.08503047 OK ( 35.60 sec) h2o_tddfpt_newtonx.inp -17.22207884 OK ( 24.83 sec) h2o_statefollow.inp -17.23201552 OK ( 27.55 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-tddfpt-force (76 of 330) done in 779.59 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/xTB/regtest-debug ch2o_t01.inp 1.089157505 OK ( 7.17 sec) ch2o_t02.inp 1.089157505 OK ( 25.67 sec) ch2o_t03.inp 1.148191818 OK ( 47.91 sec) ch2o_t04.inp 1.098296622 OK ( 32.12 sec) ch2o_t05.inp 22.68436521 OK ( 23.78 sec) ch2o_t06.inp 22.97618887 OK ( 18.76 sec) ch2o_t07.inp 0.9541018349 OK ( 12.55 sec) ch2o_t08.inp 0.963128389 OK ( 46.65 sec) ch3br_nonbond_2.inp -11.78062819 OK ( 44.62 sec) ch3br_nonbond.inp -11.78062802 OK ( 26.02 sec) ch3br_atprop_nonbond.inp -11.78112909 OK ( 58.31 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/xTB/regtest-debug (77 of 330) done in 343.58 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.14044134 OK ( 20.67 sec) H2O-32-xtb-ls-2.inp -46.14989722 OK ( 137.34 sec) H2O-32-xtb-ls-3.inp -92.31466215 OK ( 8.78 sec) H2O-32-xtb-ls-4.inp -92.31466097 OK ( 52.04 sec) H2O-32-xtb-ls-5.inp -92.31466182 OK ( 80.26 sec) H2O-32-xtb-ls-6.inp -92.31466097 OK ( 32.46 sec) H2O-32-xtb-ls-7.inp -92.3146618 OK ( 71.23 sec) H2O-32-xtb-ls-8.inp -92.31466182 OK ( 53.99 sec) H2O-xtb-tc2-1.inp -92.31466108 OK ( 55.43 sec) H2O-xtb-tc2-2.inp -92.31466108 OK ( 18.40 sec) H2O-32-xtb-trs4.inp -46.14989725 OK ( 4.52 sec) H2O-32-xtb-trs4-dyn.inp -46.14989725 OK ( 20.99 sec) h2o_vib.inp 1465.66469 OK ( 44.27 sec) tmol.inp -41.90845661 OK ( 87.04 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/xTB/regtest-4 (78 of 330) done in 687.44 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/xTB/regtest-5 AdeThyvdW.inp -58.89501875 OK ( 123.75 sec) ice.inp -46.30708081 OK ( 71.68 sec) ice2.inp -46.30708081 OK ( 110.87 sec) Ru_geo.inp -7.012454813 OK ( 49.14 sec) ef_stress1.inp - OK ( 93.90 sec) ef_stress2.inp - OK ( 76.15 sec) ef_stress3.inp - OK ( 129.28 sec) ef_stress4.inp - OK ( 45.09 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/xTB/regtest-5 (79 of 330) done in 699.86 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-tddfpt-3 ch2o_t1.inp 0.181985 OK ( 36.67 sec) ch2o_t2.inp 0.241729 OK ( 54.57 sec) ch2o_t3.inp 0.182932 OK ( 32.83 sec) ch2o_t4.inp 0.241502 OK ( 111.70 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-tddfpt-3 (80 of 330) done in 235.77 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-debug-7 ch2o_gapw_t1.inp 48.32217358 OK ( 129.15 sec) ch2o_gapw_t2.inp 52.30346377 OK ( 121.82 sec) ch2o_gapw_t3.inp 51.40199092 OK ( 140.49 sec) ch2o_gapw_t4.inp 50.96235797 OK ( 43.94 sec) ch2o_gapw_t5.inp 51.09939922 OK ( 60.37 sec) ch2o_gapw_t6.inp 56.09928074 OK ( 81.46 sec) ch2o_gapw_t7.inp 44.19336647 OK ( 113.83 sec) ch2o_gapw_xc_t1.inp 53.13445204 OK ( 23.29 sec) ch2o_gapw_xc_t2.inp 52.29886983 OK ( 63.55 sec) ch2o_gapw_xc_t3.inp 51.39783083 OK ( 68.30 sec) ch2o_gapw_xc_t4.inp 50.95886486 OK ( 66.08 sec) ch2o_gapw_xc_t5.inp 51.09550395 OK ( 48.02 sec) ch2o_gapw_xc_t6.inp 44.18818803 OK ( 204.42 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-debug-7 (81 of 330) done in 1164.73 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-stda CH2O_none.inp 0.00245398 OK ( 74.09 sec) CH2O_s1.inp 0.00464871 OK ( 33.82 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-stda (82 of 330) done in 107.91 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580811 OK ( 157.89 sec) He2-cdft-diag-1.inp -4.526329437 OK ( 51.18 sec) He2-cdft-diag-2.inp -4.526329531 OK ( 67.03 sec) He2-mixed-cdft-diag-1.inp 444.4931577 OK ( 5.61 sec) He2-mixed-cdft-diag-2.inp 0.1208649336 OK ( 39.06 sec) He2-mixed-cdft-diag-3.inp 444.4934713 OK ( 38.36 sec) He2-mixed-cdft-diag-5.inp 444.4934713 OK ( 53.09 sec) He2-mixed-cdft-diag-6.inp 34.27331399 OK ( 29.15 sec) He2-mixed-cdft-diag-7.inp 535.8698733 OK ( 18.36 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112 OK ( 25.02 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417 OK ( 56.26 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.10079018 OK ( 27.10 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821225 OK ( 199.82 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335 OK ( 33.86 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075 OK ( 54.46 sec) He2-cdft-alphabeta-diag-md-4.inp -4.04476455 OK ( 57.48 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537 OK ( 146.11 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-cdft-diag (83 of 330) done in 1059.85 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-gapw_xc CO.inp -21.82227245 OK ( 63.04 sec) Be_GAPW_XC.inp -14.0421983 OK ( 15.47 sec) c8_gapw_xc.inp -44.14346557 OK ( 54.30 sec) c8_pmix_gapw_xc.inp -45.08848767 OK ( 60.28 sec) H2O_allnopaw.inp -17.12295203 OK ( 87.87 sec) h2o_dist.inp -17.1054542 OK ( 23.95 sec) H2O-gapw-xc.inp -17.16011166 OK ( 59.00 sec) H2O-gapw_xc-gth.inp -17.16004268 OK ( 13.40 sec) H2O-gapw-gth-pvh.inp -17.16011166 OK ( 13.00 sec) H2O_Hnopaw_pp.inp -14.68017866 OK ( 39.18 sec) H2O_Onopaw_gop.inp -17.10812477 OK ( 73.07 sec) H2O_Onopaw.inp -17.10649913 OK ( 48.40 sec) H2O_uniform_efield_GAPW.inp -17.16886463 OK ( 57.45 sec) H2S-gapw-gop.inp -11.25677948 OK ( 150.23 sec) H2S-gapw-gop-ot.inp -11.25781831 OK ( 22.79 sec) H2S-gapw.inp -11.26889654 OK ( 51.02 sec) H2S-gapw-ot.inp -11.03322843 OK ( 34.91 sec) He2-all.inp -5.046943276 OK ( 46.83 sec) He2-all-md.inp -5.05329396 OK ( 113.06 sec) HF_all_voronoi.inp -24.77473676 OK ( 29.05 sec) HF_gapw_TPSS.inp -24.90253989 OK ( 24.29 sec) HF_voronoi.inp -24.76676883 OK ( 182.81 sec) H_hf_gapw_forcepaw.inp -0.4245055697 OK ( 24.92 sec) H_hf_gapw_nopaw_full.inp -0.4245055697 OK ( 96.18 sec) H_hf_gapw_nopaw.inp -0.4245055697 OK ( 139.96 sec) Na_atom.inp -45.82990213 OK ( 14.30 sec) H2O_constant_extpot_GAPW.inp -17.16874448 OK ( 19.20 sec) H2O_gpw_full_gapw.inp -17.10712932 OK ( 38.73 sec) H2O_gpw.inp -17.10712932 OK ( 62.53 sec) Li-ROKS.inp -6.955858204 OK ( 16.67 sec) NO2-ROKS.inp -41.76059266 OK ( 130.31 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-gapw_xc (84 of 330) done in 1806.21 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/xTB/regtest-3 NdF3.inp -16.3090402 OK ( 25.36 sec) h2o_rtp.inp -5.765391523 OK ( 20.34 sec) h2o_emd.inp -5.766214838 OK ( 42.36 sec) si8_wan.inp -14.36325382 OK ( 76.13 sec) si_kp.inp -14.73032999 OK ( 63.32 sec) tmol.inp -41.90845661 OK ( 37.69 sec) ch2o.inp -7.844565703 OK ( 45.30 sec) ch2o_print.inp -7.844565703 OK ( 27.20 sec) ch2o_cube.inp -7.844565703 OK ( 35.72 sec) ch2o_dens.inp -7.844565703 OK ( 71.73 sec) ch2o_loc.inp -13.55045388 OK ( 113.97 sec) ch2o_mos.inp -7.844565703 OK ( 30.22 sec) si_print.inp -14.73032999 OK ( 45.09 sec) si_band.inp -14.73032999 OK ( 93.09 sec) H2O-geo-pdos.inp -5.768724843 OK ( 7.64 sec) graphite-stm.inp -7.914032283 OK ( 58.35 sec) si_dos.inp -14.73032999 OK ( 83.04 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/xTB/regtest-3 (85 of 330) done in 876.55 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.80635 OK ( 17.22 sec) ch2o_pbe_rks_t_tddfpt.inp 3.06218 OK ( 20.15 sec) ch2o_pbe0_rks_s_tddfpt.inp 4.07191 OK ( 11.30 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.29612 OK ( 26.15 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.96493 OK ( 191.58 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.96586 OK ( 45.39 sec) no_pbe_uks_d_tddfpt.inp 0.18686 OK ( 47.45 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-tddfpt-2 (86 of 330) done in 359.23 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.189179 OK ( 25.19 sec) h2o_f22.inp -17.206662 OK ( 49.06 sec) h2o_f23.inp -16.7130546 OK ( 51.89 sec) h2o_f24.inp -17.20661694 OK ( 21.75 sec) h2o_f26.inp -16.75786275 OK ( 55.04 sec) h2o_f27.inp -16.75664525 OK ( 37.11 sec) h2o_f28.inp -16.74272703 OK ( 35.39 sec) h2o_f29.inp -17.20900976 OK ( 88.70 sec) h2o_f30.inp -17.20343837 OK ( 193.88 sec) h2o_f31.inp -17.21362921 OK ( 46.08 sec) h2o_f32.inp -17.21068142 OK ( 46.39 sec) h2o_f33.inp -16.75717078 OK ( 113.14 sec) h2o_f34.inp -16.75710416 OK ( 97.03 sec) h2o_f35.inp -16.75717078 OK ( 108.77 sec) h2o_f36.inp -16.73841192 OK ( 151.48 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-tddfpt-force-3 (87 of 330) done in 1120.90 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-cdft-5 He2H-noconstraint.inp -5.883355211 OK ( 88.41 sec) He2H-cdft-state-1a.inp 1.594524947 OK ( 54.36 sec) He2H-cdft-state-1b.inp 0.5152357833 OK ( 57.97 sec) He2H-cdft-state-2a.inp 1.994632274 OK ( 69.45 sec) He2H-cdft-state-2b.inp 1.852668459 OK ( 120.41 sec) He2H-mixed-cdft-1.inp -6.848137196 OK ( 4.62 sec) He2H-mixed-cdft-2.inp -7.90368524 OK ( 35.08 sec) He2H-mixed-cdft-3.inp -5.780093247 OK ( 56.25 sec) He2H-mixed-cdft-4.inp -6.736747339 OK ( 18.16 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-cdft-5 (88 of 330) done in 504.71 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-stress H2O_stress_an.inp -0.5255529733 OK ( 60.04 sec) H2O_stress_numdiag_mme.inp 0.07715862544 OK ( 22.05 sec) H2_stress_num.inp -3.157087759 OK ( 20.77 sec) H2_stress_num_mme.inp -1.100039785 OK ( 153.55 sec) CH3_stress_an.inp 16.63903884 OK ( 51.29 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-stress (89 of 330) done in 307.69 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-debug-5 h2o_dip12.inp 0.1975508922 OK ( 10.92 sec) h2o_dip13.inp 0.1490383186 OK ( 16.24 sec) h2o_dip13b.inp 0.1516718317 OK ( 37.48 sec) h2o_dip13c.inp 0.1686271948 OK ( 56.09 sec) h2o_dip14.inp 0.8157458231 OK ( 111.58 sec) h2o_dip15.inp 0.1769970021 OK ( 38.42 sec) h2o_dip15b.inp 0.1532607085 OK ( 94.69 sec) h2o_dip16.inp 0.1571280934 OK ( 20.09 sec) h2o_dip16b.inp 0.1312796512 OK ( 84.83 sec) h2o_dip17.inp 0.1057790504 OK ( 44.96 sec) h2o_dip18.inp 0.164232839 OK ( 44.48 sec) h2o_dip19.inp 0.1320112225 OK ( 30.81 sec) h2o_dip20.inp 0.2606203972 OK ( 116.14 sec) h2o_dip21.inp 0.176823912 OK ( 42.46 sec) h2o_dip22.inp 0.1352091642 OK ( 18.26 sec) h2o_dip23.inp 0.2926687791 OK ( 129.97 sec) h2o_dip24.inp 0.1434277936 OK ( 54.53 sec) h2o_dip25.inp 0.1490383186 OK ( 132.48 sec) h2o_dip26.inp 0.8571829439 OK ( 161.54 sec) h2o_dip27.inp 0.8535842331 OK ( 76.88 sec) h2o_dip28.inp 0.8448106301 OK ( 71.52 sec) h2o_dip32.inp 0.7482232589 OK ( 14.60 sec) h2o_dip35.inp 0.1522249946 OK ( 72.14 sec) h2o_dip36.inp 0.1522250782 OK ( 33.61 sec) h2o_dip37.inp 0.1477315732 OK ( 72.77 sec) h2o_dip38.inp -0.1578915708 OK ( 58.35 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-debug-5 (90 of 330) done in 1645.84 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-rel h2o-1.inp -75.93975428 OK ( 19.60 sec) h2o-2.inp -75.93978939 OK ( 16.50 sec) h2o-3.inp -75.94409356 OK ( 29.47 sec) h2o-4.inp -75.95928404 OK ( 36.75 sec) h2o-5.inp -75.51398967 OK ( 46.93 sec) Hg_rel.inp -19596.66536 OK ( 20.85 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-rel (91 of 330) done in 170.09 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/DFTB/regtest-scc-2 base1.inp -4.08611633 OK ( 26.96 sec) base2.inp -4.086116302 OK ( 16.57 sec) base3.inp -4.085197156 OK ( 67.80 sec) str1.inp -4.086129009 OK ( 96.11 sec) str2.inp -32.67544574 OK ( 115.11 sec) str3.inp -4.085215506 OK ( 103.59 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/DFTB/regtest-scc-2 (92 of 330) done in 426.15 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/Pimd/regtest-2 water-micro-helium.inp 0.001071348962 OK ( 132.55 sec) water-micro-helium-therminit.inp 0.001071374994 OK ( 82.86 sec) w512_pint_nose.inp 9.578071153 OK ( 82.00 sec) w512_pint_gle.inp -3.5646497 OK ( 77.58 sec) w512_pint_pile.inp 3.107998057 OK ( 56.60 sec) w512_pint_piglet.inp 218.9911465 OK ( 82.42 sec) w512_pint_qtb_fp0.inp 3.109715263 OK ( 107.57 sec) w512_pint_qtb_fp1.inp 3.110270402 OK ( 32.60 sec) w512_pint_qtb_fp1-1.restart 3.15487592 OK ( 32.51 sec) centroid_velocity_init.inp 0.3299975199 OK ( 35.63 sec) he32_density.inp -2.141557593e-05 OK ( 35.66 sec) he32_only_worm.inp 0.0003284803258 OK ( 57.38 sec) he32_only_worm_restart.inp 0.0003105689382 OK ( 81.37 sec) water-in-helium-worm.inp -0.0004243530344 OK ( 36.52 sec) water-in-helium-striding.inp 0.09214963489 OK ( 17.74 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/Pimd/regtest-2 (93 of 330) done in 950.97 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-p-efield H2O-field-gopt.inp -16.82099421 OK ( 58.50 sec) H2O-field-gopt-lsd.inp -16.84348813 OK ( 116.03 sec) H2O-field.inp -15.9032015 OK ( 44.93 sec) H2O-field-lsd.inp -15.92914916 OK ( 33.44 sec) HF-field.inp -24.70767796 OK ( 43.59 sec) HF-field-gopt.inp -24.70292863 OK ( 18.06 sec) HF-field-debug.inp - OK ( 37.95 sec) HF-dfilter-debug.inp - OK ( 96.95 sec) HF-dfield-gopt.inp -24.70417206 OK ( 40.11 sec) HF-dfield.inp -24.7040434 OK ( 84.13 sec) HF-dfield-debug.inp - OK ( 54.26 sec) HF-loc-field.inp -24.70412191 OK ( 18.89 sec) HF-loc-field-gopt.inp -24.72100063 OK ( 65.85 sec) HF-loc-field-debug.inp - OK ( 23.01 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-p-efield (94 of 330) done in 735.69 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/Pimd/regtest-1 h2o_pint_fist_nose.inp 0.01072113287 OK ( 138.65 sec) h2o_pint_fist_nose_restart.inp 0.01072368584 OK ( 41.97 sec) h2o_pint_qs_nve.inp -17.13740405 OK ( 40.58 sec) h2o_pint_qs_nose.inp -17.12953708 OK ( 66.11 sec) h2o_pint_qs_nose_restart.inp -17.12953688 OK ( 30.04 sec) h2o_pint_exact_harm.inp 0.00285427771 OK ( 33.91 sec) h2o_pint_rpmd.inp 0.01150348773 OK ( 47.72 sec) h2o_pint_constraints_nose.inp 0.009752748812 OK ( 44.99 sec) h2o_pint_constraints_exact.inp 0.002812781208 OK ( 42.86 sec) h2o_pint_beadwise_constraints_exact.inp 0.002656664555 OK ( 10.29 sec) he32_only.inp -2.141557593e-05 OK ( 71.52 sec) he32_only_restart.inp -1.437723666e-05 OK ( 42.92 sec) water-in-helium.inp 0.001071754682 OK ( 70.70 sec) water-in-helium-restart.inp 0.001071612015 OK ( 221.01 sec) water-in-helium-lastforce.inp 0.001070816683 OK ( 83.52 sec) h2o_cmd_nose.inp 0.02504992648 OK ( 30.16 sec) h2o_cmd_pile.inp 0.006724687766 OK ( 41.20 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/Pimd/regtest-1 (95 of 330) done in 1058.16 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -663.3972841 OK ( 61.47 sec) tyrosine_NVT.inp - RUNTIME FAIL ( 2.83 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QMMM/SE/regtest-force-mixing (96 of 330) done in 64.31 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 61.99 sec) H2O_pao_exp.inp -17.20270083 OK ( 66.21 sec) H2O_pao_fock.inp -17.20270081 OK ( 103.62 sec) H2O_pao_rotinv.inp -17.20269213 OK ( 135.17 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 37.03 sec) H2O_pao_gth.inp -17.20268475 OK ( 74.22 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 179.38 sec) H2O_pao_exp_cluster_sp.inp -17.20270022 OK ( 12.76 sec) H2O_pao_exp_sp.inp -17.2027011 OK ( 26.63 sec) H2O_pao_exp_cluster_MD.inp -17.20232034 OK ( 84.12 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 33.02 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 52.39 sec) H2O_pao_rotinv_hybrid.inp -17.20269408 OK ( 173.44 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 5.76 sec) H2O_ref2.inp - RUNTIME FAIL ( 27.16 sec) H2O_pao_rotinv_restart.inp - RUNTIME FAIL ( 0.05 sec) H2O_pao_check_grad.inp - RUNTIME FAIL ( 0.05 sec) H2O_pao_mixing.inp - RUNTIME FAIL ( 0.03 sec) H2O_pao_minimal.inp - RUNTIME FAIL ( 0.03 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-pao-2 (97 of 330) done in 1073.07 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 38.01 sec) hcn_ts_r.inp 0.0841824076 OK ( 13.75 sec) hcn_ts_kdimer.inp -0.000664845 OK ( 69.96 sec) hcn_ts_fix_e.inp -0.0641024053 OK ( 27.95 sec) hcn_ts_fix_x.inp 1.22 OK ( 87.99 sec) hcn_ts_fix_y.inp -0.0003 OK ( 31.14 sec) hcn_ts_fix_z.inp - OK ( 102.68 sec) hcn_md.inp -16.50121472 OK ( 25.81 sec) hcn_meta_coord.inp -16.65113632 OK ( 31.54 sec) hcn_meta_chaincoord.inp -16.64019903 OK ( 44.03 sec) hcn_meta_chaincoord_kind.inp -16.64019903 OK ( 90.78 sec) H2O_meta_pop.inp -17.15519748 OK ( 20.23 sec) H2O_meta_langevin.inp - RUNTIME FAIL ( 113.02 sec) Au13ico_mtd.inp - RUNTIME FAIL ( 0.05 sec) Au12_rmsd_AB_mtd.inp - RUNTIME FAIL ( 0.14 sec) Au12_rmsd_A_mtd.inp - RUNTIME FAIL ( 0.03 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-gpw-2-3 (98 of 330) done in 697.10 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-grad-1 H2O_grad_mme.inp - RUNTIME FAIL ( 0.04 sec) H2O_grad_gpw.inp - RUNTIME FAIL ( 0.04 sec) HF_dipole.inp - RUNTIME FAIL ( 0.04 sec) H2_H2_no_freeHFX.inp - RUNTIME FAIL ( 0.04 sec) H2_MP2_debug.inp - RUNTIME FAIL ( 0.06 sec) H2O_grad_ri-hfx.inp - RUNTIME FAIL ( 0.04 sec) H2O_grad_blksize.inp - RUNTIME FAIL ( 0.05 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-grad-1 (99 of 330) done in 0.30 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.13238101 OK ( 17.63 sec) H2_H2O_ec.inp -18.46410863 OK ( 14.95 sec) H2_H2O_ecprim.inp -18.40710254 OK ( 13.40 sec) 2H2O_ecmao.inp -34.08389017 OK ( 90.65 sec) 2H2O_ecmao2.inp -34.44371152 OK ( 105.17 sec) HF_ec_dipole.inp -24.89170604 OK ( 8.59 sec) HF_ec_voronoi.inp -24.89170604 OK ( 98.62 sec) HF2_ec_voronoi.inp -49.78971617 OK ( 19.33 sec) HF_ec_field.inp -24.8908706 OK ( 22.18 sec) H2O_ec_trs4.inp -17.29685308 OK ( 68.42 sec) N2_ec_tc2.inp -19.81476214 OK ( 37.49 sec) H2O_ec_sign.inp -17.29685195 OK ( 112.14 sec) H2O_ec_otdiag_gs.inp -17.21553387 OK ( 36.30 sec) H2O_ec_otdiag_atomic.inp -17.26295379 OK ( 14.91 sec) N2_ec.inp -19.90884525 OK ( 36.69 sec) H2O_ec.inp - RUNTIME FAIL ( 72.79 sec) H2_H2O_KSKGeH_AO_grad.inp - RUNTIME FAIL ( 0.04 sec) H2_H2O_KSKGeH_MO_grad.inp - RUNTIME FAIL ( 0.05 sec) H2_H2O_LSKGaH_AO_grad.inp - RUNTIME FAIL ( 0.04 sec) H2_H2O_LSKGaH_MO_grad.inp - RUNTIME FAIL ( 0.03 sec) H2_H2O_KSKGeH_AO_an.inp - RUNTIME FAIL ( 0.03 sec) H2_H2O_KSKGeH_MO_an.inp - RUNTIME FAIL ( 0.04 sec) H2_H2O_LSKGaH_AO_an.inp - RUNTIME FAIL ( 0.04 sec) H2_H2O_LSKGaH_MO_an.inp - RUNTIME FAIL ( 0.04 sec) H2O_KSH_MO_an.inp - RUNTIME FAIL ( 0.05 sec) H2O_KSH_AO_numdiag.inp - RUNTIME FAIL ( 0.05 sec) N2_ec-hfx.inp - RUNTIME FAIL ( 0.04 sec) N2_ec-hfx-admm.inp - RUNTIME FAIL ( 0.06 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ec (100 of 330) done in 769.75 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-kg H2_MD.inp -3.154884781 OK ( 29.26 sec) H2_MD-2.inp -3.154887414 OK ( 101.90 sec) H2_MD-3.inp -2.128219427 OK ( 16.18 sec) H2-libxc.inp -3.045353064 OK ( 21.03 sec) H2-libxc-ot.inp -3.045353064 OK ( 88.63 sec) H2-libxc-diag.inp -3.045353064 OK ( 46.73 sec) geo-phase-1.inp -2.229629129 OK ( 37.72 sec) geo-phase-2.inp - OK ( 26.51 sec) H2_KG-1.inp -3.085715087 OK ( 222.26 sec) H2_KG-2.inp -3.226997966 OK ( 66.02 sec) H2_H2O-xcLC.inp -18.14382555 OK ( 36.52 sec) H2_H2O-xcLLP.inp -18.14353497 OK ( 82.56 sec) H2_H2O-xcPW86.inp -18.14304334 OK ( 3.33 sec) H2_H2O-xcPW91.inp - RUNTIME FAIL ( 5.72 sec) H2_H2O-xcT92.inp - RUNTIME FAIL ( 0.05 sec) H2_H2O_ks.inp - RUNTIME FAIL ( 0.04 sec) H2_H2O_lsks.inp - RUNTIME FAIL ( 0.27 sec) H2-none.inp - RUNTIME FAIL ( 0.05 sec) H2_H2O-vdW.inp - RUNTIME FAIL ( 0.05 sec) H2_H2O-lri.inp - RUNTIME FAIL ( 0.06 sec) H2_H2O-kglri.inp - RUNTIME FAIL ( 0.06 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-kg (101 of 330) done in 784.94 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866 OK ( 47.27 sec) H2O-ls-emd-ewindow.inp 0.05293807928 OK ( 13.16 sec) H2O-ls-emd-ngs.inp -17.0255072 OK ( 41.38 sec) H2O-ls-rtp-bch.inp -17.08907707 OK ( 25.57 sec) H2O-ls-rtp.inp -17.08907733 OK ( 124.60 sec) H2O-ls-rtp-scf-restart.inp -17.08907733 OK ( 94.94 sec) H2O-ls-emd-scf-restart.inp - RUNTIME FAIL ( 0.05 sec) H2O-ls-emd-mcweeny.inp - RUNTIME FAIL ( 0.04 sec) H2O-ls-emd-mcweeny-rt-restart.inp - RUNTIME FAIL ( 0.28 sec) emd-KG.inp - RUNTIME FAIL ( 0.05 sec) H2plus-ls-rtp.inp - RUNTIME FAIL ( 0.04 sec) H2plus-ls-rtp2.inp - RUNTIME FAIL ( 0.06 sec) H2O-ls-emd-mixing.inp - RUNTIME FAIL ( 0.07 sec) Ar_mixed_aa_planar-rtp-osc-field.inp - RUNTIME FAIL ( 0.05 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ls-rtp (102 of 330) done in 347.56 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp - RUNTIME FAIL ( 0.05 sec) H2O_mixed_periodic_planar.inp - RUNTIME FAIL ( 0.06 sec) H2O_spatial_rho_dep_dielec.inp - RUNTIME FAIL ( 0.06 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ps-implicit-2-2 (103 of 330) done in 0.17 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp - RUNTIME FAIL ( 0.06 sec) Ar_mixed_planar.inp - RUNTIME FAIL ( 0.08 sec) Ar_mixed_aa_planar-ns_cell.inp - RUNTIME FAIL ( 0.06 sec) Ar_spatial_dep_dielec.inp - RUNTIME FAIL ( 0.05 sec) Ar_mixed_aa_planar-osc-field.inp - RUNTIME FAIL ( 0.06 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ps-implicit-1-3 (104 of 330) done in 0.31 sec Got more than 50 errors, aborting... ------------------------------- Errors --------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp.out srun: Job 8035155 step creation temporarily disabled, retrying (Requested nodes are busy) srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-pao-2/H2O_ref2.inp.out srun: Job 8035155 step creation temporarily disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-pao-2/H2O_pao_rotinv_restart.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-pao-2/H2O_pao_check_grad.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-pao-2/H2O_pao_mixing.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-pao-2/H2O_pao_minimal.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-gpw-2-3/H2O_meta_langevin.inp.out srun: Job 8035155 step creation temporarily disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-gpw-2-3/Au13ico_mtd.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-gpw-2-3/Au12_rmsd_AB_mtd.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-gpw-2-3/Au12_rmsd_A_mtd.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-grad-1/H2O_grad_mme.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-grad-1/H2O_grad_gpw.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-grad-1/HF_dipole.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-grad-1/H2_H2_no_freeHFX.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-grad-1/H2_MP2_debug.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-grad-1/H2O_grad_ri-hfx.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-mp2-grad-1/H2O_grad_blksize.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ec/H2O_ec.inp.out srun: Job 8035155 step creation temporarily disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ec/H2_H2O_KSKGeH_AO_grad.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ec/H2_H2O_KSKGeH_MO_grad.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ec/H2_H2O_LSKGaH_AO_grad.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ec/H2_H2O_LSKGaH_MO_grad.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ec/H2_H2O_KSKGeH_AO_an.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ec/H2_H2O_KSKGeH_MO_an.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ec/H2_H2O_LSKGaH_AO_an.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ec/H2_H2O_LSKGaH_MO_an.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ec/H2O_KSH_MO_an.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ec/H2O_KSH_AO_numdiag.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ec/N2_ec-hfx.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ec/N2_ec-hfx-admm.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-kg/H2_H2O-xcPW91.inp.out srun: Job 8035155 step creation temporarily disabled, retrying (Requested nodes are busy) srun: Job 8035155 step creation still disabled, retrying (Requested nodes are busy) srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-kg/H2_H2O-xcT92.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-kg/H2_H2O_ks.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-kg/H2_H2O_lsks.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-kg/H2-none.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-kg/H2_H2O-vdW.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-kg/H2_H2O-lri.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-kg/H2_H2O-kglri.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ls-rtp/H2O-ls-emd-scf-restart.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny-rt-restart.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ls-rtp/emd-KG.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ls-rtp/H2plus-ls-rtp.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ls-rtp/H2plus-ls-rtp2.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_aa_planar.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_planar.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ps-implicit-2-2/H2O_spatial_rho_dep_dielec.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ps-implicit-1-3/Ar_mixed_planar.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-ns_cell.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ps-implicit-1-3/Ar_spatial_dep_dielec.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-12-15_16-37-13/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-osc-field.inp.out srun: error: Unable to create step for job 8035155: Job/step already completing or completed Runtime failure with code 1. ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=222.26, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=182.81, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=151.48, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=129.28, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=102.68, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=75.29, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 54 Number of WRONG tests 0 Number of CORRECT tests 747 Total number of tests 801 Summary: correct: 747 / 801; failed: 54; 49min Status: FAILED *************************** Testing ended ****************************** Finished batch job rt-Linux-gnu-x86_64-latest-mpich-psmp with the job id 8035155 (merlin) on cluster merlin6 after 3601 seconds at Thu Dec 15 17:26:23 CET 2022