CP2K update check started on merlin-l-001.psi.ch at 2022-09-01 14:29:47+02:00 for rt-Linux-gnu-x86_64-latest-mpich-psmp Fetching origin From https://github.com/cp2k/cp2k bccce06af..7ff32b6ad 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 bccce06af..7ff32b6ad Fast-forward tools/toolchain/scripts/stage7/install_spglib.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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: 7ff32b6ade0823b8144b94d1c06c03ee222d36d9 CommitTime: 2022-09-01 13:46:28 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: Toolchain: Switch to official spglib repro # CP2K source was changed CommitSHA: 7ff32b6ade0823b8144b94d1c06c03ee222d36d9 CommitDate: 2022-09-01 CommitTime: 13:46:28 WARNING: (./install_cp2k_toolchain.sh, line 333) No MPI installation detected (ignore this message in Cray Linux Environment or when MPI installation was requested). Compiling with 12 processes. ==================== Finding GCC from system paths ==================== path to gcc is /opt/psi/Programming/gcc/11.2.0/bin/gcc path to g++ is /opt/psi/Programming/gcc/11.2.0/bin/g++ path to gfortran is /opt/psi/Programming/gcc/11.2.0/bin/gfortran Found include directory /usr/include Found lib directory /afs/psi.ch/sys/psi.merlin/Programming/gcc/11.2.0/lib64 Step gcc took 0.00 seconds. Step intel took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== OpenBLAS detected LIBCORE = skylakex OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== cmake-3.22.1 is already installed, skipping it. Step cmake took 0.00 seconds. ==================== Installing MPICH ==================== mpich-3.4.3 is already installed, skipping it. Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/lib Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/include mpirun is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin/mpirun mpicc is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin/mpicc mpicxx is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin/mpicxx mpif90 is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/bin/mpif90 Step mpich took 1.00 seconds. ==================== Installing OpenBLAS ==================== openblas-0.3.21 is already installed, skipping it. Step openblas took 0.00 seconds. ==================== Installing FFTW ==================== fftw-3.3.10 is already installed, skipping it. Step fftw took 0.00 seconds. ==================== Installing LIBINT ==================== libint-2.6.0 is already installed, skipping it. Step libint took 0.00 seconds. ==================== Installing LIBXC ==================== libxc-5.2.3 is already installed, skipping it. Step libxc took 0.00 seconds. ==================== Installing Libxsmm ==================== libxsmm-1.17 is already installed, skipping it. Step libxsmm took 0.00 seconds. ==================== Installing ScaLAPACK ==================== scalapack-2.1.0 is already installed, skipping it. Step scalapack took 0.00 seconds. ==================== Installing COSMA ==================== COSMA-2.6.1 is already installed, skipping it. Step cosma took 0.00 seconds. ==================== Installing ELPA ==================== elpa-2021.11.002 is already installed, skipping it. Step elpa took 0.00 seconds. ==================== Installing PT-Scotch ==================== scotch-6.0.0 is already installed, skipping it. Step ptscotch took 0.00 seconds. ==================== Installing SuperLU_DIST ==================== superlu_dist-6.1.0 is already installed, skipping it. Step superlu took 0.00 seconds. ==================== Installing PEXSI ==================== pexsi_dist-1.2.0 is already installed, skipping it. Step pexsi took 0.00 seconds. ==================== Installing QUIP ==================== quip_dist-b4336484fb65b0e73211a8f920ae4361c7c353fd is already installed, skipping it. Step quip took 0.00 seconds. ==================== Installing gsl ==================== gsl-2.7 is already installed, skipping it. Step gsl took 1.00 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.tar.gz: OK Checksum of spglib-1.16.2.tar.gz Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/spglib-1.16.2 Step spglib took 11.00 seconds. ==================== Installing libvori ==================== libvori-220621 is already installed, skipping it. Step libvori 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. Starting batch job rt-Linux-gnu-x86_64-latest-mpich-psmp with the job id 6443716 (merlin) on cluster merlin6 at Thu Sep 1 14:30:17 CEST 2022 44 tasks with 1 tasks per core and 2 threads per task have been allocated on 2 nodes Node list: merlin-c-[308-309] Currently Loaded Modulefiles: 1) binutils/2.37 3) git/2.33.1 5) gcc/11.2.0 2) TclTk/8.6.9 4) cmake/3.20.5 --------------------------------- Git ---------------------------------- CommitSHA: 7ff32b6ade0823b8144b94d1c06c03ee222d36d9 Commmit SHA of submodule in tools/prettify/fprettify: 71781aaaa0cd513e0e25093a3b69fbdd778e8409 Commmit SHA of submodule in exts/dbcsr: e330c82961a1e49f858aa566a81a8257e9ee1265 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 724fb01fc95a183ba9b63747abba1176e9f95463 CommitTime: 2022-09-01 13:46:28 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: Toolchain: Switch to official spglib repro -------------------------- 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 3092021 3092021 RSS max resident set size 352321536000 352321536000 pages RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 3092021 3092021 STACK max stack size unlimited unlimited bytes ------------------------------- SELinux -------------------------------- SELinux is installed and is Permissive ------------------------------ Arch file ------------------------------- #!/bin/bash # # CP2K (GNU x86_64) arch file for Linux clusters # # Tested with: GNU 11.2.0 (and 12.1.0), MPICH 3.4.3 (and OpenMPI 4.1.3), # ScaLAPACK 2.1.0, OpenBLAS 0.3.21, FFTW 3.3.10, LIBINT 2.6.0, # LIBXC 5.2.3, ELPA 2021.11.002, PLUMED 2.8.0, SPGLIB 1.16.2, # LIBVORI 220621, GSL 2.7, COSMA 2.6.1, SIRIUS 7.3.2 # on the Merlin cluster (PSI) # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Optionally, GNU compiler and MPICH version can be specified as arguments. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (01.09.2022) # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ cd tools/toolchain; \ if [[ -n "${1}" ]]; then \ module add ${1}; \ [[ -n "${2}" ]] && module add ${2}; \ module list; \ ./install_cp2k_toolchain.sh --install-all --no-arch-files --with-gcc=system --with-mpich=system; \ else \ ./install_cp2k_toolchain.sh --install-all --no-arch-files --with-gcc --with-mpich; \ fi; \ source ./install/setup; \ cd ../..; \ echo; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K only with shared libraries using"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} SHARED=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no SHARED := no USE_COSMA := 2.6.1 USE_ELPA := 2021.11.002 USE_FFTW := 3.3.10 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 5.2.3 USE_LIBXSMM := 1.17 USE_OPENBLAS := 0.3.21 USE_PLUMED := 2.8.0 USE_QUIP := b4336484fb65b0e73211a8f920ae4361c7c353fd USE_SCALAPACK := 2.1.0 USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 CC := mpicc FC := mpif90 LD := mpif90 AR := ar -r CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=native DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__HAS_IEEE_EXCEPTIONS DFLAGS += -D__MPI_VERSION=3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(SHARED), yes) LD_SHARED := $(FC) -shared CFLAGS += -fPIC LDFLAGS := -Wl,--enable-new-dtags CP2K_LIB := $(PWD)/lib/$(ARCH)/$(ONEVERSION) LDFLAGS += -Wl,-rpath=$(CP2K_LIB) LDFLAGS += -Wl,-rpath=$(CP2K_LIB)/exts/dbcsr endif # Settings for regression testing ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG FCFLAGS_DEBUG := -fcheck=bounds,do,recursion,pointer FCFLAGS_DEBUG += -fcheck=all,no-array-temps FCFLAGS_DEBUG += -ffpe-trap=invalid,overflow,zero FCFLAGS_DEBUG += -fimplicit-none FCFLAGS_DEBUG += -finit-derived FCFLAGS_DEBUG += -finit-real=snan FCFLAGS_DEBUG += -finit-integer=-42 FCFLAGS_DEBUG += -finline-matmul-limit=0 LDFLAGS += -fsanitize=leak WFLAGS := -Werror=aliasing WFLAGS += -Werror=ampersand WFLAGS += -Werror=c-binding-type WFLAGS += -Werror=conversion WFLAGS += -Werror=intrinsic-shadow WFLAGS += -Werror=intrinsics-std WFLAGS += -Werror=line-truncation WFLAGS += -Wrealloc-lhs WFLAGS += -Werror=tabs WFLAGS += -Werror=target-lifetime WFLAGS += -Werror=underflow WFLAGS += -Werror=unused-but-set-variable WFLAGS += -Werror=unused-dummy-argument WFLAGS += -Werror=unused-variable endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(PLUMED_LIB) -L$(PLUMED_LIB) -lplumed -lplumedKernel else LIBS += $(PLUMED_LIB)/libplumed.a endif endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/include/elpa_openmp-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(ELPA_LIB) -L$(ELPA_LIB) -lelpa_openmp else LIBS += $(ELPA_LIB)/libelpa_openmp.a endif endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(LIBVORI_LIB) -L$(LIBVORI_LIB) -lvori else LIBS += $(LIBVORI_LIB)/libvori.a endif endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc else LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2 else LIBS += $(LIBINT_LIB)/libint2.a LIBS += $(LIBINT_LIB)/libint2.a endif endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(SPGLIB_LIB) -L$(SPGLIB_LIB) -lsymspg else LIBS += $(SPGLIB_LIB)/libsymspg.a endif endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(LIBXSMM_LIB) -L$(LIBXSMM_LIB) -lxsmmf -lxsmm else LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius LIBS += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla LIBS += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft LIBS += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc LIBS += -Wl,-rpath=$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5 else LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(COSMA_LIB) -L$(COSMA_LIB) -lcosma_prefixed_pxgemm -lcosma -lcosta_prefixed_scalapack -lcosta else LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a endif endif ifneq ($(USE_FFTW),) USE_FFTW := $(strip $(USE_FFTW)) FFTW_INC := $(INSTALL_PATH)/fftw-$(USE_FFTW)/include FFTW_LIB := $(INSTALL_PATH)/fftw-$(USE_FFTW)/lib CFLAGS += -I$(FFTW_INC) DFLAGS += -D__FFTW3 ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(FFTW_LIB) -L$(FFTW_LIB) -lfftw3_mpi -lfftw3_omp -lfftw3 else LIBS += $(FFTW_LIB)/libfftw3_mpi.a LIBS += $(FFTW_LIB)/libfftw3_omp.a LIBS += $(FFTW_LIB)/libfftw3.a endif endif ifneq ($(USE_SCALAPACK),) SCALAPACK_LIB := $(INSTALL_PATH)/scalapack-$(USE_SCALAPACK)/lib ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(SCALAPACK_LIB) -L$(SCALAPACK_LIB) -lscalapack else LIBS += $(SCALAPACK_LIB)/libscalapack.a endif endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(GSL_LIB) -L$(GSL_LIB) -lgsl else LIBS += $(GSL_LIB)/libgsl.a endif endif ifneq ($(USE_OPENBLAS),) USE_OPENBLAS := $(strip $(USE_OPENBLAS)) OPENBLAS_INC := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include OPENBLAS_LIB := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/lib CFLAGS += -I$(OPENBLAS_INC) ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(OPENBLAS_LIB) -L$(OPENBLAS_LIB) -lopenblas else LIBS += $(OPENBLAS_LIB)/libopenblas.a endif endif CFLAGS += $(DFLAGS) FCFLAGS := $(CFLAGS) $(FCFLAGS_DEBUG) $(WFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 LDFLAGS += $(FCFLAGS) LIBS += -lz -ldl -lstdc++ # End ----------------------------- Build tools ------------------------------ Discovering programs ... =========== FC (psmp) =========== mpif90 --version GNU Fortran ('PSI Environment Module') 11.2.0 Copyright (C) 2021 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (psmp) =========== mpicc --version gcc ('PSI Environment Module') 11.2.0 Copyright (C) 2021 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (psmp) =========== ar V GNU ar (GNU Binutils) 2.37 Copyright (C) 2021 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (psmp) ========== make --version GNU Make 3.82 Built for x86_64-redhat-linux-gnu Copyright (C) 2010 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (psmp) ========= /usr/bin/env python3 --version Python 3.6.8 -------------------------- External modules ---------------------------- Discovering programs ... DBCSR Version: 2.4.1 (2022-08-29) ------------------------------- Modules -------------------------------- Currently Loaded Modulefiles: 1) binutils/2.37 3) git/2.33.1 5) gcc/11.2.0 2) TclTk/8.6.9 4) cmake/3.20.5 -------------------------- Leak suppressions --------------------------- # Leak suppressions # known leak either related to mpi or scalapack (e.g. showing randomly for Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp) leak:__cp_fm_types_MOD_cp_fm_write_unformatted # leak related to mpi or scalapack triggers sometimes for regtest-kp-2/cc2.inp leak:Cblacs_gridmap leak:blacs_gridmap_ # leaks related to PEXSI leak:PPEXSIDFTDriver # leaks in SuperLU leak:symbfact_distributeMatrix # leak due to compiler bug triggered by combination of OOP and ALLOCATABLE leak:__dbcsr_tensor_types_MOD___copy_dbcsr_tensor_types_Dbcsr_tas_dist_t leak:__dbcsr_tensor_types_MOD___copy_dbcsr_tensor_types_Dbcsr_tas_blk_size_t # MPICH 3.3.2 with GCC 10.3.0 leak:MPIR_Find_local_and_external leak:MPIU_Find_local_and_external # leaks related to SCALAPACK leak:pdpotrf_ # leaks related to COSMA (probably, only the last one is actually needed) leak:cosma::communicator::communicator leak:cosma::cosma_context::register_state leak:cosma::pxgemm # leaks related to ELPA leak:cublasXtDeviceSelect # leaks related to PEXSI using GNU 10.3.0 and MPICH 3.3.2 on Merlin leak:MPIR_Dataloop_alloc_and_copy leak:MPIR_Type_contiguous_impl ------------------------------ Make CP2K ------------------------------- make -j 52 ARCH=Linux-gnu-x86_64 VERSION=psmp DO_CHECKS=yes distclean >/shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/make.out 2>&1 make -j 52 ARCH=Linux-gnu-x86_64 VERSION=psmp DO_CHECKS=yes >>/shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/make.out 2>&1 Compilation took 552 seconds make -j 52 ARCH=Linux-gnu-x86_64 VERSION=psmp DO_CHECKS=yes went fine (114 warnings) ----------------------------- CP2K binary ------------------------------ ldd /data/user/krack/rt/gnu-latest-mpich/cp2k/exe/Linux-gnu-x86_64/cp2k.psmp linux-vdso.so.1 => (0x00007fff38ada000) liblsan.so.0 => /opt/psi/Programming/gcc/11.2.0/lib64/liblsan.so.0 (0x00002ac5f605c000) libz.so.1 => /lib64/libz.so.1 (0x00002ac5f6b4d000) libdl.so.2 => /lib64/libdl.so.2 (0x00002ac5f6d63000) libstdc++.so.6 => /opt/psi/Programming/gcc/11.2.0/lib64/libstdc++.so.6 (0x00002ac5f6f67000) libmpifort.so.12 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/lib/libmpifort.so.12 (0x00002ac5f5e74000) libmpi.so.12 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.4.3/lib/libmpi.so.12 (0x00002ac5f7385000) libgfortran.so.5 => /opt/psi/Programming/gcc/11.2.0/lib64/libgfortran.so.5 (0x00002ac5f7e1b000) libm.so.6 => /lib64/libm.so.6 (0x00002ac5f8253000) libgomp.so.1 => /opt/psi/Programming/gcc/11.2.0/lib64/libgomp.so.1 (0x00002ac5f8555000) libgcc_s.so.1 => /opt/psi/Programming/gcc/11.2.0/lib64/libgcc_s.so.1 (0x00002ac5f8796000) libquadmath.so.0 => /opt/psi/Programming/gcc/11.2.0/lib64/libquadmath.so.0 (0x00002ac5f89ae000) libpthread.so.0 => /lib64/libpthread.so.0 (0x00002ac5f8bf4000) libc.so.6 => /lib64/libc.so.6 (0x00002ac5f8e10000) /lib64/ld-linux-x86-64.so.2 (0x00002ac5f5e38000) librt.so.1 => /lib64/librt.so.1 (0x00002ac5f91de000) libpciaccess.so.0 => /lib64/libpciaccess.so.0 (0x00002ac5f93e6000) libxml2.so.2 => /lib64/libxml2.so.2 (0x00002ac5f95f0000) liblzma.so.5 => /lib64/liblzma.so.5 (0x00002ac5f995a000) ------------------------------------------------------------------------ *************************** Testing started **************************** ----------------------------- Settings --------------------------------- MPI ranks: 2 OpenMP threads: 2 GPU devices: 0 Workers: 13 Timeout [s]: 400 Work base dir: /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29 MPI exec: ['srun', '--exclusive'] Keepalive: False Debug: False ARCH: Linux-gnu-x86_64 VERSION: psmp Flags: omp,libint,fftw3,libxc,pexsi,elpa,parallel,mpi3,scalapack,cosma,quip,xsmm,max_contr=4,plumed2,has_ieee_exceptions,spglib,sirius,check_diag,libvori,libbqb ------------------------------------------------------------------------ Copying test files ... done Skipping TMC/regtest_ana_on_the_fly because its requirements are not satisfied. Launched 321 test directories and 13 worker... >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-double-hybrid-stress-numer-meta H2O_tpss_mp2_numer.inp 25.48475769 OK ( 14.26 sec) CH3_tpss_mp2_numer.inp -1.978803939 OK ( 23.91 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-double-hybrid-stress-numer-meta (1 of 321) done in 38.17 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-double-hybrid-stress-meta H2O_tpss_mp2_an.inp 25.48691942 OK ( 33.38 sec) CH3_tpss_mp2_an.inp -2.548305508 OK ( 32.23 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-double-hybrid-stress-meta (2 of 321) done in 65.61 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-ec-force-meta N2_tpss_pade.inp -19.52888606 OK ( 13.48 sec) N2_pade_tpss.inp -19.79534215 OK ( 33.15 sec) N2_br89_pade.inp -19.51922271 OK ( 34.51 sec) N2_pade_br89.inp -19.79514891 OK ( 14.76 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-ec-force-meta (3 of 321) done in 95.90 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-sos-mp2-grad RI_laplace_MP2_H2O.inp -17.12960395 OK ( 8.35 sec) RI_laplace_MP2_H2O_degen.inp -17.12960356 OK ( 37.48 sec) RI_laplace_MP2_CH3.inp -7.097600347 OK ( 30.51 sec) RI_laplace_MP2_H2O_id.inp -17.12821384 OK ( 23.43 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-sos-mp2-grad (4 of 321) done in 99.78 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-double-hybrid-stress-numer-laplace H2O_br89_mp2_numer.inp 25.54239946 OK ( 61.36 sec) CH3_br89_mp2_numer.inp -2.036081344 OK ( 39.79 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-double-hybrid-stress-numer-laplace (5 of 321) done in 101.15 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-double-hybrid-grad-numer-meta H2O_tpss_mp2.inp -17.15988541 OK ( 21.20 sec) CH_tpss_mp2.inp -7.570243541 OK ( 90.86 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-double-hybrid-grad-numer-meta (6 of 321) done in 112.06 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-loc_powf run.inp 94.87436555 OK ( 57.89 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-loc_powf (7 of 321) done in 57.89 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-double-hybrid-grad-laplace H2O_br89_mp2.inp -17.15257683 OK ( 67.37 sec) CH_br89_mp2.inp -6.993666589 OK ( 67.03 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-double-hybrid-grad-laplace (8 of 321) done in 134.40 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp 12.13379107 OK ( 38.50 sec) CH_grad_admm_numerical.inp -12.59611677 OK ( 34.75 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-mp2-admm-stress-numer (9 of 321) done in 73.25 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-double-hybrid-grad-meta H2O_tpss_mp2.inp -17.1599027 OK ( 44.58 sec) CH_tpss_mp2.inp -7.008734724 OK ( 97.98 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-double-hybrid-grad-meta (10 of 321) done in 142.56 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp -0.5900589353 OK ( 43.58 sec) CH3_pbe_mp2_an.inp -2.463590863 OK ( 43.62 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-double-hybrid-stress-numer (11 of 321) done in 87.21 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-mp2-grad-solvers H2O_grad_cg.inp -16.9900489 OK ( 10.39 sec) H2O_grad_sd.inp -16.99004951 OK ( 32.20 sec) H2O_grad_pr.inp -16.99004942 OK ( 49.08 sec) H2O_grad_richardson.inp -16.990051 OK ( 51.93 sec) H2O_grad_cg_enforce.inp -16.9900489 OK ( 46.86 sec) H2O_grad_cg_recalc.inp -16.99004994 OK ( 26.46 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-mp2-grad-solvers (12 of 321) done in 216.91 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp -5.868029711 OK ( 115.21 sec) H2O_grad_admm_default.inp -17.00479536 OK ( 10.44 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-mp2-admm-grad-numer (13 of 321) done in 125.65 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp -8.793874413 OK ( 15.54 sec) CH_stress_admm_none.inp -3.609423276 OK ( 8.84 sec) H2O_stress_admm.inp -9.357495752 OK ( 12.76 sec) CH_stress_admm.inp -3.520728242 OK ( 63.32 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-mp2-admm-stress (14 of 321) done in 100.46 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp -0.09704622642 OK ( 58.84 sec) opt_basis_O_auto_gen.inp -0.09700205019 OK ( 26.01 sec) opt_basis_O_num_func.inp -0.09706580803 OK ( 21.01 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-ri-mp2-opt (15 of 321) done in 105.86 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-rpa-cubic-scaling-2 H2O_md.inp -17.13927411 OK ( 29.82 sec) H2O_md_periodic.inp -17.15231032 OK ( 30.97 sec) H2O_dh_admm.inp -17.3969899 OK ( 30.80 sec) H2O_dh_meta.inp -17.17027963 OK ( 60.51 sec) H2O_dh_stress.inp 0.9575053984 OK ( 47.63 sec) CH3_md_admm.inp -7.381219035 OK ( 84.04 sec) CH3_md_periodic.inp -7.357057248 OK ( 42.85 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-rpa-cubic-scaling-2 (16 of 321) done in 326.62 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp -17.49878265 OK ( 58.11 sec) CH_pbe_mp2.inp -7.566477297 OK ( 149.42 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-double-hybrid-grad-numer (17 of 321) done in 207.53 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp -16.85941876 OK ( 24.03 sec) CH_grad_admm_none.inp -5.84682852 OK ( 18.06 sec) H2O_grad_admm.inp -16.87978481 OK ( 44.20 sec) CH_grad_admm.inp -5.847426836 OK ( 22.12 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-mp2-admm-grad (18 of 321) done in 108.41 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp -9.326266766 OK ( 24.64 sec) CH_mp2_lr.inp -5.768339226 OK ( 89.61 sec) H2O_mp2_lr_Coulomb_metric.inp -9.324733461 OK ( 50.23 sec) H2O_mp2_mix_cl.inp -8.2706869 OK ( 17.79 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-mp2-lr-stress (19 of 321) done in 182.27 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp -16.92805979 OK ( 62.24 sec) H2O_mp2_lr_mme.inp -16.85268769 OK ( 15.27 sec) CH_mp2_lr.inp -7.102688483 OK ( 47.22 sec) H2O_mp2_lr_Coulomb_metric.inp - OK ( 76.55 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-mp2-lr-grad (20 of 321) done in 201.29 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/UNIT dbt_tas_unittest - OK ( 1.52 sec) libcp2k_unittest - OK ( 162.96 sec) parallel_rng_types_unittest - OK ( 77.33 sec) memory_utilities_unittest - OK ( 46.55 sec) dbt_unittest - OK ( 79.50 sec) grid_unittest - OK ( 8.45 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/UNIT (21 of 321) done in 376.31 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.49878265 OK ( 75.53 sec) CH_pbe_mp2.inp -7.494305861 OK ( 8.85 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-double-hybrid-grad (22 of 321) done in 84.38 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -0.5900521745 OK ( 52.49 sec) CH3_pbe_mp2_an.inp -2.463590863 OK ( 106.24 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-double-hybrid-stress (23 of 321) done in 158.73 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/LIBTEST/libbqb test_01.inp - OK ( 24.50 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/LIBTEST/libbqb (24 of 321) done in 24.50 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-mp2-grad-2 O2_dyn.inp -31.51914825 OK ( 33.84 sec) O2_dyn_mme.inp 0.50585576 OK ( 22.84 sec) CH_dyn_screen.inp -5.700357993 OK ( 151.32 sec) MOM_MP2_geoopt.inp -13.9698738 OK ( 35.17 sec) H2O_MD_mme.inp -17.0568076 OK ( 113.19 sec) O2_dyn_ri-hfx.inp -31.51851136 OK ( 64.40 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-mp2-grad-2 (25 of 321) done in 420.76 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/LIBTEST/libvori test_01.inp - OK ( 49.71 sec) test_02.inp - OK ( 14.07 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/LIBTEST/libvori (26 of 321) done in 63.78 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 20.11 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 34.42 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-corr_dipm (27 of 321) done in 54.53 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-admm-libxc H2O-BP-PBEX.inp -17.17292555 OK ( 22.18 sec) H2O-BP-OPTX.inp -17.17308288 OK ( 6.78 sec) H2O-BP-BECKEX.inp -17.17219212 OK ( 69.95 sec) H2O-BP-Coul.inp -17.17292555 OK ( 170.59 sec) H2O-BP-sr.inp -16.71207469 OK ( 10.27 sec) H2O-BP-lr.inp -16.68987157 OK ( 56.00 sec) H2O-BP-cl.inp -17.63507875 OK ( 29.10 sec) H2O-BP-cl-trunc.inp -17.62988499 OK ( 27.84 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-admm-libxc (28 of 321) done in 392.70 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-mp2-block H2O_block_mp2.inp -17.18255771 OK ( 10.01 sec) CH3_block_mp2.inp -7.284101371 OK ( 48.95 sec) H2O_block_lr.inp -16.85061087 OK ( 25.52 sec) H2O_block_rpa.inp -17.14569122 OK ( 37.70 sec) H2O_block_mp2_grad.inp -16.99004994 OK ( 21.89 sec) H2O_block_sos_mp2_grad.inp -17.12960356 OK ( 142.11 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-mp2-block (29 of 321) done in 286.18 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.16010485 OK ( 161.55 sec) Cubic_RPA_H2O_check_filtering.inp -17.16010483 OK ( 79.29 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932 OK ( 47.32 sec) Cubic_RPA_CH3.inp -7.414901056 OK ( 33.86 sec) Cubic_RPA_H2O_standard_svd.inp -17.16010485 OK ( 18.36 sec) RPA_kpoints_H2O.inp -17.38388836 OK ( 64.37 sec) RPA_kpoints_H2O_batched.inp -17.38388839 OK ( 40.98 sec) Cubic_RPA_H2O_admm.inp -17.14706579 OK ( 7.69 sec) Cubic_RPA_CH3_ri-hfx.inp -7.414775788 OK ( 38.68 sec) Cubic_RPA_H2O_ri-hfx.inp -17.15986502 OK ( 13.52 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-rpa-cubic-scaling (30 of 321) done in 505.64 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-rma H2O-32-dftb-ls-2_mult.inp -32.57418728 OK ( 33.99 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 30.39 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 69.30 sec) H2O-OT-ASPC-1_clusters.inp -17.13993295 OK ( 43.80 sec) H2-big-nimages.inp -27.80842206 OK ( 7.26 sec) H2-big-nimages_clusters.inp -27.80842206 OK ( 35.56 sec) H2O_grad_gpw.inp -16.99004994 OK ( 24.88 sec) H2O-6.inp -17.14603642 OK ( 7.98 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-rma (31 of 321) done in 253.15 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.337744307 OK ( 77.53 sec) H2O-rsLDAlrMP2.inp -17.1388441 OK ( 18.68 sec) H2O-B2P3LYP.inp -17.03098231 OK ( 15.42 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-rs-dhft (32 of 321) done in 111.63 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.14569122 OK ( 20.96 sec) RI_RPA_H2O_overlap_metric.inp -17.14553885 OK ( 6.65 sec) RI_RPA_CH3.inp -7.415612316 OK ( 47.33 sec) RI_RPA_H2O_SYRK.inp -17.14569122 OK ( 54.91 sec) RI_RPA_minimax_H_atom.inp -0.5101229015 OK ( 12.18 sec) RI_RPA_H2O_minimax.inp -17.14569126 OK ( 23.06 sec) RI_RPA_H2O_PBE0.inp -17.12286363 OK ( 92.08 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.12521782 OK ( 92.36 sec) RI_RPA_H2O_Obara_Saika.inp -17.16020446 OK ( 53.76 sec) RI_RPA_H2O_svd.inp -17.14569122 OK ( 179.32 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.14553012 OK ( 9.25 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-ri-rpa (33 of 321) done in 591.86 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-hfx-ri-2 CH-hfx-ri-rho.inp -38.2647436 OK ( 109.38 sec) CH-hfx-ri-mo.inp -38.26766414 OK ( 49.09 sec) Ne-hfx-pbc-metric-rho.inp -636.7201038 OK ( 14.49 sec) Ne-hfx-pbc-metric-mo.inp -635.5117223 OK ( 30.17 sec) CH3-b3lyp-ADMM.inp -7.413742784 OK ( 19.39 sec) H2O-pbe0-stress-truncated.inp 1.085028582 OK ( 18.44 sec) H2O-hfx-stress-identity.inp 0.788736348 OK ( 34.82 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-hfx-ri-2 (34 of 321) done in 275.78 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.86110233 OK ( 43.26 sec) H2O-sos-mp2-lr.inp -16.861067 OK ( 99.46 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-sos-mp2-lr (35 of 321) done in 142.72 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 49.16 sec) TMC_ana_density.inp 0.139659294 OK ( 39.82 sec) TMC_ana_G_R.inp 0.005121194206 OK ( 7.45 sec) TMC_ana_dip_cl.inp - OK ( 41.13 sec) TMC_ana_deviation.inp 0.7681257138 OK ( 6.80 sec) TMC_ana_all.inp 0.7681257138 OK ( 65.92 sec) TMC_ana_extend_trajectory.inp - OK ( 12.82 sec) TMC_ana_restart.inp 0.7576606992 OK ( 30.03 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/TMC/regtest_ana_post_proc (36 of 321) done in 253.14 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.04957937 OK ( 40.66 sec) H2O-mp2-gpw-lr.inp -16.9640689 OK ( 11.35 sec) H2O-ri-mp2-lr.inp -16.86182188 OK ( 49.36 sec) H2O-ri-mp2-lr-mme.inp -16.85618512 OK ( 40.56 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-mp2-lr (37 of 321) done in 141.93 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-negf li_chain.inp - OK ( 79.34 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-negf (38 of 321) done in 79.34 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.84782896 OK ( 54.37 sec) H2O-ri-rpa-lr-mme.inp -16.85102781 OK ( 22.98 sec) H2O-rpa-axk-lr.inp -16.84095653 OK ( 20.88 sec) H2O-rpa-cubic-lr.inp -16.86772488 OK ( 36.65 sec) H2O-rpa-cubic-lr-mme.inp -16.85766748 OK ( 36.59 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-rpa-lr (39 of 321) done in 171.46 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685758 OK ( 15.39 sec) Cubic_RPA_RSE_H2.inp -1.174785704 OK ( 23.73 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-ri-rpa-rse (40 of 321) done in 39.12 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254 OK ( 46.13 sec) simple_non-ortho_grid_validate.inp -18.04976254 OK ( 3.42 sec) simple_non-ortho_grid_ref.inp -18.04976254 OK ( 43.80 sec) simple_non-ortho_grid_dgemm.inp -18.05635398 OK ( 18.49 sec) simple_ortho_grid_auto.inp -21.04944231 OK ( 2.84 sec) simple_ortho_grid_validate.inp -21.04944231 OK ( 60.37 sec) simple_ortho_grid_ref.inp -21.04944231 OK ( 33.95 sec) simple_ortho_grid_dgemm.inp -21.04944232 OK ( 26.92 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472 OK ( 10.53 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857473 OK ( 24.81 sec) H2O-1_ortho_grid_auto.inp -17.17857476 OK ( 12.02 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476 OK ( 11.20 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-grid (41 of 321) done in 294.48 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.23050741 OK ( 54.31 sec) RPA_AXK_H2O_svd.inp -17.23049262 OK ( 38.34 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-ri-rpa-axk (42 of 321) done in 92.65 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-negf-fft li_chain_kp.inp - OK ( 166.25 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-negf-fft (43 of 321) done in 166.25 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-rma-3D H2O-32-dftb-ls-2_mult.inp -32.57418728 OK ( 104.83 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 104.94 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 9.74 sec) H2-big-nimages.inp -27.80842206 OK ( 139.08 sec) H2O_grad_gpw.inp -16.99004994 OK ( 20.39 sec) H2O-6.inp -17.14603642 OK ( 16.34 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-rma-3D (44 of 321) done in 395.32 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-cdft-hirshfeld-3 HeH-noconstraint.inp 0.1450972684 OK ( 46.62 sec) HeH-cdft-1.inp 0.1552195047 OK ( 126.92 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-cdft-hirshfeld-3 (45 of 321) done in 173.54 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.348578849 OK ( 29.14 sec) CH3-BP-MO_NO_DIAG.inp -7.348578849 OK ( 57.12 sec) CH3-BP-CAUCHY.inp -7.348578849 OK ( 11.01 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244368 OK ( 12.49 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.5056052759 OK ( 28.93 sec) H2O-ADMMP-OPTX.inp -16.84585714 OK ( 25.94 sec) O2-triplet-ADMMS.inp -31.32005439 OK ( 34.02 sec) MD-1.inp -8.052122225 OK ( 107.19 sec) H2-geo-ALL.inp -1.155603004 OK ( 62.98 sec) MD-2-ALL.inp -8.05318572 OK ( 65.90 sec) H2-geo-XC.inp -1.152015742 OK ( 20.40 sec) H2O-ADMMP-XC.inp -16.85600729 OK ( 19.78 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-admm-gapw (46 of 321) done in 474.91 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 37.03 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 29.93 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 55.84 sec) O2-HF-uks.inp 524.866496 OK ( 30.70 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 50.47 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 67.03 sec) Ne-pbc-truncated.inp 919.922795 OK ( 9.72 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 26.65 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 59.83 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-gw2x (47 of 321) done in 367.21 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-tddfpt-admm h2o_a01.inp -17.21071639 OK ( 69.04 sec) h2o_a02.inp -17.20961421 OK ( 59.32 sec) h2o_a03.inp -17.20804254 OK ( 45.26 sec) h2o_a04.inp -17.20949406 OK ( 30.87 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-tddfpt-admm (48 of 321) done in 204.48 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.010674466 OK ( 26.37 sec) HeH-cdft-state-1.inp 0.1610583372 OK ( 12.28 sec) HeH-cdft-state-2.inp 1.84971097 OK ( 191.93 sec) HeH-mixed-cdft-1.inp 204.3571383 OK ( 17.05 sec) HeH-mixed-cdft-2.inp 154.1498191 OK ( 27.38 sec) HeH-mixed-cdft-3.inp -2.804776098 OK ( 29.33 sec) HeH-mixed-cdft-8.inp 204.3571383 OK ( 4.12 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-cdft-hirshfeld-2 (49 of 321) done in 308.46 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-debug-2 h2o_lri.inp 22.21656924 OK ( 28.16 sec) h2o_pade_fd.inp 16.83333632 OK ( 66.96 sec) h2o_hfx.inp 15.5040875 OK ( 18.28 sec) h2o_hfx_admm.inp 15.32510905 OK ( 26.65 sec) h2o_admm_gapw.inp 16.53496681 OK ( 38.68 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-debug-2 (50 of 321) done in 178.73 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-pod helium-pbe-3A.inp -5.073245962 OK ( 85.89 sec) helium-pbe-4A.inp -5.080595413 OK ( 10.53 sec) helium-pbe-5A.inp -5.082976678 OK ( 50.33 sec) ethylene-pbe-4A.inp -26.56120429 OK ( 57.81 sec) furane-pbe-4A.inp -80.83277823 OK ( 123.01 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-pod (51 of 321) done in 327.56 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/TMC/regtest TMC_walltime.inp 0.7113671193 OK ( 81.42 sec) TMC_1pot_H2ONH4.inp 0.2032876892 OK ( 33.61 sec) TMC_prot_reorder.inp 4.776191085 OK ( 71.37 sec) TMC_atom_swap_test.inp 0.8489590588 OK ( 6.07 sec) TMC_PT.inp 0.5502905115 OK ( 23.44 sec) TMC_NPT.inp 4.418352709 OK ( 34.20 sec) TMC_NPT_2pot.inp 4.768287629 OK ( 24.65 sec) TMC_NPT_2pot_2.inp 4.765842616 OK ( 133.03 sec) TMC_NPT_2pot_PT.inp 4.785570832 OK ( 86.55 sec) TMC_sub_box.inp - OK ( 124.05 sec) TMC_test_restart_0.inp 0.5647552594 OK ( 56.73 sec) TMC_test_restart_1.inp 0.5521805034 OK ( 11.76 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/TMC/regtest (52 of 321) done in 686.88 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-stda-force-4 h2o_v01.inp 402.001457 OK ( 43.86 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-stda-force-4 (53 of 321) done in 43.86 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-debug-3 h2o_pbe0.inp 0.4119019637 OK ( 40.10 sec) h2o_pbe0_admm.inp 0.4263691899 OK ( 33.74 sec) h2o_HSE06.inp 0.4362638654 OK ( 12.78 sec) h2o_HSE06_admm.inp 0.3816884589 OK ( 32.28 sec) h2o_pbe0TC.inp 0.4301922613 OK ( 49.19 sec) h2o_pbe0TC_admm.inp 0.4265878627 OK ( 81.64 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-debug-3 (54 of 321) done in 249.73 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/SIRIUS/regtest-1 Au.inp -147.2278943 OK ( 21.34 sec) Fe.inp -253.6686523 OK ( 11.56 sec) Fe_dos.inp -253.6686523 OK ( 50.67 sec) He-full-potential.inp -2.835108289 OK ( 110.24 sec) SrVO.inp -156.3871151 OK ( 168.55 sec) LiF.inp -36.65853406 OK ( 143.21 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/SIRIUS/regtest-1 (55 of 321) done in 505.56 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.010674466 OK ( 125.96 sec) He+-noconstraint.inp -2.050079345 OK ( 17.78 sec) H-noconstraint.inp -0.4573446578 OK ( 5.41 sec) HeH-cdft-1.inp 1.135281643 OK ( 62.33 sec) HeH-cdft-2.inp 1.681172869 OK ( 116.09 sec) HeH-cdft-3.inp 1.197176183 OK ( 83.75 sec) HeH-cdft-4.inp 1.567706386 OK ( 113.88 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-cdft-hirshfeld (56 of 321) done in 525.19 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-stda-force-2 h2o_f09.inp -17.04837819 OK ( 28.86 sec) h2o_f10.inp -16.66860074 OK ( 34.26 sec) h2o_f10b.inp -17.00363265 OK ( 37.71 sec) h2o_f10c.inp -17.1129058 OK ( 41.23 sec) h2o_f11.inp -17.23630838 OK ( 61.13 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-stda-force-2 (57 of 321) done in 203.20 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.87501 OK ( 26.81 sec) Ne-LDA-e_range.inp 829.640328 OK ( 3.94 sec) H2O-B3LYP-full.inp 519.822873 OK ( 17.34 sec) H2O-B3LYP-full-restart.inp - OK ( 44.75 sec) CO-PBE0.inp 519.471902 OK ( 14.11 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 12.11 sec) H2O-32-ot_solver.inp 500.422869 OK ( 43.36 sec) Ne-pbc-truncated.inp 890.773794 OK ( 48.64 sec) Ne-pbc-truncated-tc_metric.inp 890.78082 OK ( 67.60 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 35.42 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 11.15 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 41.19 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 74.60 sec) CH3-PBE-uks.inp 265.243341 OK ( 64.75 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 155.65 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 22.20 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-xastdp (58 of 321) done in 683.61 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-debug-1 h2o_dipole.inp 0.9089276367 OK ( 289.85 sec) h2o_polar.inp 16.63476914 OK ( 13.40 sec) h2o_pdip.inp 0.9610185618 OK ( 8.89 sec) h2o_periodic.inp 13.97414407 OK ( 40.72 sec) h2o_gga.inp 16.51424715 OK ( 108.28 sec) h2o_gapw.inp 17.02882884 OK ( 79.90 sec) h2o_gapw_xc.inp 17.01426382 OK ( 38.46 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-debug-1 (59 of 321) done in 579.49 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-embed H2O_H2_pbe.inp -18.32163639 OK ( 42.14 sec) H2O_H2_pbe_mp2.inp -18.31785125 OK ( 49.12 sec) H2O_H2_pbe_rpa_restart.inp -18.36108568 OK ( 21.40 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521806 OK ( 47.59 sec) H_H_pbe_pbe0_triplet.inp -0.9402972347 OK ( 64.01 sec) H_H_pbe_pbe0_triplet_restart.inp -0.9402972346 OK ( 51.74 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185 OK ( 36.56 sec) H2O_H2_pbe_grid.inp -18.32462498 OK ( 107.92 sec) H_H_pbe_pbe0_triplet_grid.inp -0.9402882654 OK ( 57.78 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.9402882654 OK ( 43.21 sec) H_H_given_embed.inp -0.4908067895 OK ( 3.65 sec) H2O_H2_pbe_baerends_uks.inp -18.32467602 OK ( 75.70 sec) H2O_H2_pbe_FAB.inp -18.38265854 OK ( 125.86 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-embed (60 of 321) done in 726.68 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-stda-force-3 h2o_f18.inp -16.6686002 OK ( 47.42 sec) h2o_f19.inp -16.67209151 OK ( 39.00 sec) h2o_f20.inp -16.67215318 OK ( 25.47 sec) h2o_f21.inp -17.01262005 OK ( 88.73 sec) h2o_f22.inp -17.13162782 OK ( 97.98 sec) h2o_f23.inp -17.19069235 OK ( 7.82 sec) h2o_f24.inp -17.19751729 OK ( 90.17 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-stda-force-3 (61 of 321) done in 396.58 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-stda-force h2o_f01.inp -17.04837835 OK ( 58.03 sec) h2o_f02.inp -17.10271326 OK ( 126.53 sec) h2o_f03.inp -17.00411158 OK ( 15.31 sec) h2o_f04.inp -17.04707452 OK ( 7.72 sec) h2o_f05.inp -17.24250916 OK ( 48.73 sec) h2o_f06.inp -17.24250916 OK ( 139.43 sec) h2o_f07.inp -17.23463663 OK ( 46.97 sec) h2o_f08a.inp -17.23033252 OK ( 18.52 sec) h2o_f08b.inp -17.2320736 OK ( 77.81 sec) CH2O_stda-xtb-s_virtual_shift.inp 0.0779158 OK ( 2.60 sec) water_xTB_virtual_shift.inp 0.236248 OK ( 29.90 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-stda-force (62 of 321) done in 571.55 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-tddfpt-force h2o_f01.inp -16.9707221 OK ( 35.55 sec) h2o_f02.inp -17.00582466 OK ( 20.26 sec) h2o_f03.inp -17.00548875 OK ( 11.69 sec) h2o_f04.inp -17.10679698 OK ( 20.19 sec) h2o_f05.inp -17.09136193 OK ( 37.20 sec) h2o_f06.inp -16.55487975 OK ( 29.01 sec) h2o_f07.inp -17.00806156 OK ( 51.16 sec) h2o_f08.inp -17.12526296 OK ( 53.23 sec) h2o_f09.inp -17.21975281 OK ( 54.69 sec) h2o_f10.inp -17.0295482 OK ( 18.42 sec) h2o_f10b.inp -17.08503047 OK ( 34.93 sec) h2o_tddfpt_newtonx.inp -17.22207884 OK ( 58.90 sec) h2o_statefollow.inp -17.23201552 OK ( 16.65 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-tddfpt-force (63 of 321) done in 441.86 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-debug-4 h2o_dip01.inp -0.150643971 OK ( 54.77 sec) h2o_dip02.inp 0.1490383186 OK ( 65.89 sec) h2o_dip03.inp 0.1490383203 OK ( 28.17 sec) h2o_dip04.inp 0.1278917241 OK ( 21.92 sec) h2o_dip05.inp 0.08046314084 OK ( 72.66 sec) h2o_dip06a.inp 0.09406754787 OK ( 62.14 sec) h2o_dip06.inp 0.1132629666 OK ( 42.77 sec) h2o_dip07.inp 0.1712863223 OK ( 37.66 sec) h2o_dip08.inp 0.150416155 OK ( 62.38 sec) h2o_dip09.inp 0.1010812667 OK ( 68.64 sec) h2o_dip10.inp 0.1506442669 OK ( 108.42 sec) h2o_dip11.inp 0.08046596943 OK ( 17.90 sec) h2o_dip11b.inp 0.1046783639 OK ( 10.37 sec) h2o_dip12.inp -0.1294597471 OK ( 26.40 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-debug-4 (64 of 321) done in 680.10 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/xTB/regtest-stda water_xTB.inp 0.126001 OK ( 12.24 sec) water_xTB_2.inp 0.186902 OK ( 143.41 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/xTB/regtest-stda (65 of 321) done in 155.65 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/xTB/regtest-stda-force h2o_f12.inp -5.850528424 OK ( 18.15 sec) h2o_f13.inp -5.768600886 OK ( 15.04 sec) h2o_f14.inp -5.768600886 OK ( 33.85 sec) h2o_f18.inp -5.770374374 OK ( 45.70 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/xTB/regtest-stda-force (66 of 321) done in 112.74 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-tddfpt-force-2 h2o_f11.inp -17.08499354 OK ( 64.13 sec) h2o_f12.inp -17.23314438 OK ( 26.33 sec) h2o_f13.inp -17.21220473 OK ( 65.50 sec) h2o_f14.inp -17.07269323 OK ( 89.35 sec) h2o_f15.inp -17.18915023 OK ( 67.93 sec) h2o_f16.inp -17.18920547 OK ( 98.22 sec) h2o_f17.inp -17.20476266 OK ( 25.05 sec) h2o_f18.inp -16.70951382 OK ( 92.83 sec) h2o_f19.inp -17.21018149 OK ( 46.43 sec) h2o_f20.inp -17.18911874 OK ( 93.05 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-tddfpt-force-2 (67 of 321) done in 668.84 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-gapw_xc CO.inp -21.82227245 OK ( 35.54 sec) Be_GAPW_XC.inp -14.0421983 OK ( 26.93 sec) c8_gapw_xc.inp -44.14346557 OK ( 13.12 sec) c8_pmix_gapw_xc.inp -45.08848767 OK ( 56.73 sec) H2O_allnopaw.inp -17.12295203 OK ( 11.68 sec) h2o_dist.inp -17.1054542 OK ( 37.16 sec) H2O-gapw-xc.inp -17.16011166 OK ( 24.04 sec) H2O-gapw_xc-gth.inp -17.16004268 OK ( 109.53 sec) H2O-gapw-gth-pvh.inp -17.16011166 OK ( 38.20 sec) H2O_Hnopaw_pp.inp -14.68017866 OK ( 7.33 sec) H2O_Onopaw_gop.inp -17.10812477 OK ( 65.12 sec) H2O_Onopaw.inp -17.10649913 OK ( 50.25 sec) H2O_uniform_efield_GAPW.inp -17.16886463 OK ( 5.13 sec) H2S-gapw-gop.inp -11.25677948 OK ( 89.00 sec) H2S-gapw-gop-ot.inp -11.25781831 OK ( 52.74 sec) H2S-gapw.inp -11.26889654 OK ( 134.53 sec) H2S-gapw-ot.inp -11.03322843 OK ( 52.61 sec) He2-all.inp -5.046943276 OK ( 21.11 sec) He2-all-md.inp -5.05329396 OK ( 97.62 sec) HF_all_voronoi.inp -24.77473676 OK ( 21.56 sec) HF_gapw_TPSS.inp -24.90253989 OK ( 52.09 sec) HF_voronoi.inp -24.76676883 OK ( 68.74 sec) H_hf_gapw_forcepaw.inp -0.4245055697 OK ( 67.74 sec) H_hf_gapw_nopaw_full.inp -0.4245055697 OK ( 41.09 sec) H_hf_gapw_nopaw.inp -0.4245055697 OK ( 4.14 sec) Na_atom.inp -45.82990213 OK ( 28.89 sec) H2O_constant_extpot_GAPW.inp -17.16874448 OK ( 64.05 sec) H2O_gpw_full_gapw.inp -17.10712932 OK ( 81.97 sec) H2O_gpw.inp -17.10712932 OK ( 37.48 sec) Li-ROKS.inp -6.955858204 OK ( 118.63 sec) NO2-ROKS.inp -41.76059266 OK ( 23.72 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-gapw_xc (68 of 321) done in 1538.45 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.97332797 OK ( 91.39 sec) H2O-elpa-redistribute-forced.inp -16.97332797 OK ( 39.67 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-elpa-2 (69 of 321) done in 131.06 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-almo-strong atomic-water.inp -33.93945472 OK ( 20.75 sec) bn.inp -50.59995923 OK ( 88.82 sec) BNH2-sheet.inp -13.64184838 OK ( 58.81 sec) FH-chain.strong.inp -98.6388508 OK ( 50.68 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-almo-strong (70 of 321) done in 219.06 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/xTB/regtest-5 AdeThyvdW.inp -58.89501875 OK ( 41.53 sec) ice.inp -46.3184904 OK ( 40.72 sec) ice2.inp -46.30633641 OK ( 106.25 sec) Ru_geo.inp -7.012460115 OK ( 48.82 sec) ef_stress1.inp - OK ( 129.40 sec) ef_stress2.inp - OK ( 33.48 sec) ef_stress3.inp - OK ( 83.15 sec) ef_stress4.inp - OK ( 16.83 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/xTB/regtest-5 (71 of 321) done in 500.18 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/xTB/regtest-debug ch2o_t01.inp 1.089157505 OK ( 2.92 sec) ch2o_t02.inp 1.089157505 OK ( 22.98 sec) ch2o_t03.inp 1.145919821 OK ( 32.84 sec) ch2o_t04.inp 1.098296622 OK ( 47.24 sec) ch2o_t05.inp 22.68436521 OK ( 88.75 sec) ch2o_t06.inp 23.01178495 OK ( 15.79 sec) ch2o_t07.inp 0.9541018349 OK ( 48.28 sec) ch2o_t08.inp 0.963128389 OK ( 33.34 sec) ch3br_nonbond_2.inp -11.78062819 OK ( 135.99 sec) ch3br_nonbond.inp -11.78062802 OK ( 40.97 sec) ch3br_atprop_nonbond.inp -11.7811295 OK ( 13.37 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/xTB/regtest-debug (72 of 321) done in 482.48 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.189179 OK ( 36.73 sec) h2o_f22.inp -17.206662 OK ( 49.60 sec) h2o_f23.inp -16.7130546 OK ( 51.56 sec) h2o_f24.inp -17.20661694 OK ( 39.73 sec) h2o_f26.inp -16.75786275 OK ( 21.41 sec) h2o_f27.inp -16.75664525 OK ( 114.63 sec) h2o_f28.inp -16.74272703 OK ( 94.81 sec) h2o_f29.inp -17.20900976 OK ( 43.59 sec) h2o_f30.inp -17.20343837 OK ( 65.19 sec) h2o_f31.inp -17.21362921 OK ( 69.89 sec) h2o_f32.inp -17.21068142 OK ( 47.98 sec) h2o_f33.inp -16.75717078 OK ( 100.81 sec) h2o_f34.inp -16.75710416 OK ( 31.02 sec) h2o_f35.inp -16.75717078 OK ( 97.83 sec) h2o_f36.inp -16.73841192 OK ( 39.47 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-tddfpt-force-3 (73 of 321) done in 904.24 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/xTB/regtest-1 ch2o.inp -7.844565703 OK ( 46.87 sec) ch2o_geo.inp -7.846529425 OK ( 2.51 sec) ch2o_lsd.inp -7.196501824 OK ( 40.27 sec) ch2o_smear.inp -7.196501824 OK ( 120.34 sec) tmol.inp -41.90853886 OK ( 94.38 sec) h2.inp -1.034582236 OK ( 27.75 sec) h2_kab.inp -0.9981670761 OK ( 126.72 sec) h2o-md.inp -185.148027 OK ( 48.44 sec) h2o_str.inp -5.76547341 OK ( 42.21 sec) h2o-atprop.inp -185.167049 OK ( 50.09 sec) h2o-atprop0.inp -187.4549931 OK ( 99.68 sec) si_geo.inp -14.55678349 OK ( 73.65 sec) si_kp.inp -14.75431717 OK ( 116.08 sec) h2o_dimer.inp -11.54506384 OK ( 16.87 sec) ghost.inp -1.034582219 OK ( 19.20 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/xTB/regtest-1 (74 of 321) done in 925.05 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/xTB/regtest-2 H2O-field-gopt.inp -5.769609648 OK ( 66.82 sec) H2O-field-gopt-lsd.inp -5.769609701 OK ( 72.29 sec) H2O-field.inp - OK ( 105.21 sec) H2O-field-lsd.inp -5.769489861 OK ( 126.95 sec) HF-field.inp -5.628170441 OK ( 12.46 sec) HF-field-gopt.inp -5.663331797 OK ( 91.57 sec) HF-field-debug.inp - OK ( 93.10 sec) HF-dfilter-debug.inp - OK ( 151.52 sec) HF-dfield-gopt.inp -5.661139759 OK ( 4.86 sec) HF-dfield.inp -5.66099021 OK ( 25.80 sec) HF-dfield-debug.inp - OK ( 82.32 sec) HF-loc-field.inp -5.652863033 OK ( 20.17 sec) HF-loc-field-gopt.inp -5.670654666 OK ( 5.21 sec) HF-loc-field-debug.inp - OK ( 38.36 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/xTB/regtest-2 (75 of 321) done in 896.63 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-stda CH2O_none.inp 0.00245398 OK ( 25.39 sec) CH2O_s1.inp 0.00464871 OK ( 19.37 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-stda (76 of 321) done in 44.76 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580811 OK ( 111.08 sec) He2-cdft-diag-1.inp -4.526329437 OK ( 30.15 sec) He2-cdft-diag-2.inp -4.526329531 OK ( 96.01 sec) He2-mixed-cdft-diag-1.inp 444.4931577 OK ( 14.10 sec) He2-mixed-cdft-diag-2.inp 0.1208649337 OK ( 3.04 sec) He2-mixed-cdft-diag-3.inp 444.4934713 OK ( 119.28 sec) He2-mixed-cdft-diag-5.inp 444.4934713 OK ( 11.05 sec) He2-mixed-cdft-diag-6.inp 34.27331399 OK ( 145.62 sec) He2-mixed-cdft-diag-7.inp 535.8698733 OK ( 75.72 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112 OK ( 41.04 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418 OK ( 6.60 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790136 OK ( 35.68 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821225 OK ( 72.46 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335 OK ( 50.51 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075 OK ( 42.87 sec) He2-cdft-alphabeta-diag-md-4.inp -4.04476455 OK ( 62.76 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537 OK ( 83.49 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-cdft-diag (77 of 321) done in 1001.47 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.14121633 OK ( 10.76 sec) H2O-32-xtb-ls-2.inp -46.15067547 OK ( 25.34 sec) H2O-32-xtb-ls-3.inp -92.31598524 OK ( 93.83 sec) H2O-32-xtb-ls-4.inp -92.31598406 OK ( 3.58 sec) H2O-32-xtb-ls-5.inp -92.3159849 OK ( 46.06 sec) H2O-32-xtb-ls-6.inp -92.31598406 OK ( 126.94 sec) H2O-32-xtb-ls-7.inp -92.31598488 OK ( 114.07 sec) H2O-32-xtb-ls-8.inp -92.3159849 OK ( 35.25 sec) H2O-xtb-tc2-1.inp -92.31598418 OK ( 187.59 sec) H2O-xtb-tc2-2.inp -92.31598418 OK ( 39.39 sec) H2O-32-xtb-trs4.inp -46.1506755 OK ( 52.72 sec) H2O-32-xtb-trs4-dyn.inp -46.1506755 OK ( 3.42 sec) h2o_vib.inp 1465.66469 OK ( 27.59 sec) tmol.inp -41.90853886 OK ( 47.26 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/xTB/regtest-4 (78 of 321) done in 813.81 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-debug-5 h2o_dip12.inp 0.1975508922 OK ( 20.27 sec) h2o_dip13.inp 0.1490383186 OK ( 60.39 sec) h2o_dip13b.inp 0.1516718317 OK ( 77.53 sec) h2o_dip13c.inp 0.1686271945 OK ( 127.12 sec) h2o_dip14.inp 0.8157458233 OK ( 109.48 sec) h2o_dip15.inp 0.176997002 OK ( 29.62 sec) h2o_dip15b.inp 0.1532607085 OK ( 30.01 sec) h2o_dip16.inp 0.1571280933 OK ( 105.13 sec) h2o_dip16b.inp 0.1312796511 OK ( 37.86 sec) h2o_dip17.inp 0.1057790504 OK ( 35.70 sec) h2o_dip18.inp 0.1642328388 OK ( 42.20 sec) h2o_dip19.inp 0.1320112225 OK ( 40.52 sec) h2o_dip20.inp 0.2606203972 OK ( 35.49 sec) h2o_dip21.inp 0.176823912 OK ( 33.37 sec) h2o_dip22.inp 0.1352091642 OK ( 27.75 sec) h2o_dip23.inp 0.2926687791 OK ( 7.09 sec) h2o_dip24.inp 0.1434277935 OK ( 42.83 sec) h2o_dip25.inp 0.1490383186 OK ( 17.87 sec) h2o_dip26.inp 0.8571829439 OK ( 13.75 sec) h2o_dip27.inp 0.8535842331 OK ( 32.30 sec) h2o_dip28.inp 0.8448106301 OK ( 92.52 sec) h2o_dip32.inp 0.7482232582 OK ( 28.33 sec) h2o_dip35.inp 0.1522249946 OK ( 7.82 sec) h2o_dip36.inp 0.1522250782 OK ( 114.85 sec) h2o_dip37.inp 0.1477315733 OK ( 66.10 sec) h2o_dip38.inp -0.157891571 OK ( 47.70 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-debug-5 (79 of 321) done in 1283.60 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.80635 OK ( 24.01 sec) ch2o_pbe_rks_t_tddfpt.inp 3.06218 OK ( 26.20 sec) ch2o_pbe0_rks_s_tddfpt.inp 4.07191 OK ( 137.74 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.29612 OK ( 29.29 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.96493 OK ( 60.79 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.96586 OK ( 15.87 sec) no_pbe_uks_d_tddfpt.inp 0.18686 OK ( 20.12 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-tddfpt-2 (80 of 321) done in 314.02 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-cdft-5 He2H-noconstraint.inp -5.883355211 OK ( 60.31 sec) He2H-cdft-state-1a.inp 1.594524947 OK ( 50.04 sec) He2H-cdft-state-1b.inp 0.5152357833 OK ( 35.44 sec) He2H-cdft-state-2a.inp 1.994632274 OK ( 95.19 sec) He2H-cdft-state-2b.inp 1.852668459 OK ( 84.76 sec) He2H-mixed-cdft-1.inp -6.848137196 OK ( 46.49 sec) He2H-mixed-cdft-2.inp -7.903685238 OK ( 52.79 sec) He2H-mixed-cdft-3.inp -5.780093247 OK ( 62.36 sec) He2H-mixed-cdft-4.inp -6.736747339 OK ( 36.44 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-cdft-5 (81 of 321) done in 523.83 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-tddfpt-3 ch2o_t1.inp 0.181985 OK ( 85.26 sec) ch2o_t2.inp 0.241729 OK ( 33.35 sec) ch2o_t3.inp 0.182932 OK ( 19.65 sec) ch2o_t4.inp 0.241502 OK ( 215.22 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-tddfpt-3 (82 of 321) done in 353.49 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-mp2-stress H2O_stress_an.inp -0.5255529734 OK ( 28.40 sec) H2O_stress_numdiag_mme.inp 0.07715862503 OK ( 53.04 sec) H2_stress_num.inp -3.157087759 OK ( 105.46 sec) H2_stress_num_mme.inp -1.100039785 OK ( 37.76 sec) CH3_stress_an.inp 16.6390388 OK ( 22.12 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-mp2-stress (83 of 321) done in 246.78 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/xTB/regtest-3 NdF3.inp -16.3090402 OK ( 26.44 sec) h2o_rtp.inp -5.765490191 OK ( 150.27 sec) h2o_emd.inp -5.766832214 OK ( 10.99 sec) si8_wan.inp -14.36403407 OK ( 26.48 sec) si_kp.inp -14.75266668 OK ( 16.29 sec) tmol.inp -41.90853886 OK ( 182.95 sec) ch2o.inp -7.844565703 OK ( 104.72 sec) ch2o_print.inp -7.844565703 OK ( 64.28 sec) ch2o_cube.inp -7.844565703 OK ( 132.60 sec) ch2o_dens.inp -7.844565703 OK ( 38.31 sec) ch2o_loc.inp -13.55045388 OK ( 51.72 sec) ch2o_mos.inp -7.844565703 OK ( 4.35 sec) si_print.inp -14.75266668 OK ( 52.90 sec) si_band.inp -14.75266668 OK ( 150.66 sec) H2O-geo-pdos.inp -5.768724843 OK ( 36.45 sec) graphite-stm.inp -7.913521934 OK ( 50.84 sec) si_dos.inp -14.75266668 OK ( 38.14 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/xTB/regtest-3 (84 of 321) done in 1138.39 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/Pimd/regtest-2 water-micro-helium.inp 0.001071348962 OK ( 103.30 sec) water-micro-helium-therminit.inp 0.001071374994 OK ( 33.13 sec) w512_pint_nose.inp 9.578071153 OK ( 80.89 sec) w512_pint_gle.inp -3.5646497 OK ( 44.56 sec) w512_pint_pile.inp 3.107998057 OK ( 36.11 sec) w512_pint_piglet.inp 218.9911465 OK ( 105.81 sec) w512_pint_qtb_fp0.inp 3.109715263 OK ( 22.99 sec) w512_pint_qtb_fp1.inp 3.110270402 OK ( 18.71 sec) w512_pint_qtb_fp1-1.restart 3.15487592 OK ( 13.77 sec) centroid_velocity_init.inp 0.3299975199 OK ( 57.36 sec) he32_density.inp -2.141557593e-05 OK ( 173.74 sec) he32_only_worm.inp 0.0003284803258 OK ( 43.90 sec) he32_only_worm_restart.inp 0.0003105689382 OK ( 34.83 sec) water-in-helium-worm.inp -0.0004243530344 OK ( 51.46 sec) water-in-helium-striding.inp 0.09214963489 OK ( 20.78 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/Pimd/regtest-2 (85 of 321) done in 841.34 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/Pimd/regtest-1 h2o_pint_fist_nose.inp 0.01072113287 OK ( 126.39 sec) h2o_pint_fist_nose_restart.inp 0.01072368584 OK ( 16.01 sec) h2o_pint_qs_nve.inp -17.13740405 OK ( 11.33 sec) h2o_pint_qs_nose.inp -17.12953708 OK ( 11.67 sec) h2o_pint_qs_nose_restart.inp -17.12953688 OK ( 62.40 sec) h2o_pint_exact_harm.inp 0.00285427771 OK ( 81.39 sec) h2o_pint_rpmd.inp 0.01150348773 OK ( 45.02 sec) h2o_pint_constraints_nose.inp 0.009752748812 OK ( 36.42 sec) h2o_pint_constraints_exact.inp 0.002812781208 OK ( 109.32 sec) h2o_pint_beadwise_constraints_exact.inp 0.002656664555 OK ( 24.71 sec) he32_only.inp -2.141557593e-05 OK ( 44.28 sec) he32_only_restart.inp -1.437723666e-05 OK ( 60.63 sec) water-in-helium.inp 0.001071754682 OK ( 24.38 sec) water-in-helium-restart.inp 0.001071612015 OK ( 105.69 sec) water-in-helium-lastforce.inp 0.001070816683 OK ( 46.61 sec) h2o_cmd_nose.inp 0.02504992648 OK ( 47.78 sec) h2o_cmd_pile.inp 0.006724687766 OK ( 38.59 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/Pimd/regtest-1 (86 of 321) done in 892.60 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/DFTB/regtest-scc-2 base1.inp -4.08611633 OK ( 28.18 sec) base2.inp -4.086116302 OK ( 54.45 sec) base3.inp -4.085197156 OK ( 137.49 sec) str1.inp -4.086129009 OK ( 133.77 sec) str2.inp -32.67544574 OK ( 50.23 sec) str3.inp -4.085215506 OK ( 92.53 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/DFTB/regtest-scc-2 (87 of 321) done in 496.65 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-kg H2_MD.inp -3.154884766 OK ( 36.29 sec) H2_MD-2.inp -3.154887387 OK ( 52.70 sec) H2_MD-3.inp -2.128219412 OK ( 60.11 sec) H2-libxc.inp -3.045353064 OK ( 24.68 sec) H2-libxc-ot.inp -3.045353064 OK ( 54.67 sec) H2-libxc-diag.inp -3.045353064 OK ( 7.69 sec) geo-phase-1.inp -2.229629926 OK ( 28.86 sec) geo-phase-2.inp - OK ( 9.26 sec) H2_KG-1.inp -3.085715087 OK ( 71.48 sec) H2_KG-2.inp -3.226998206 OK ( 43.68 sec) H2_H2O-xcLC.inp -18.14382555 OK ( 81.00 sec) H2_H2O-xcLLP.inp -18.14353497 OK ( 3.85 sec) H2_H2O-xcPW86.inp -18.14304334 OK ( 3.61 sec) H2_H2O-xcPW91.inp -18.14266822 OK ( 45.89 sec) H2_H2O-xcT92.inp -18.14372464 OK ( 5.09 sec) H2_H2O_ks.inp -18.13022962 OK ( 46.33 sec) H2_H2O_lsks.inp -18.13022586 OK ( 13.62 sec) H2-none.inp -3.359680154 OK ( 45.36 sec) H2_H2O-vdW.inp -18.14900339 OK ( 16.63 sec) H2_H2O-lri.inp 0.00011458 OK ( 33.35 sec) H2_H2O-kglri.inp -18.31574303 OK ( 110.65 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-kg (88 of 321) done in 794.79 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 93.92 sec) H2O_pao_exp.inp -17.20270083 OK ( 158.01 sec) H2O_pao_fock.inp -17.20270081 OK ( 42.47 sec) H2O_pao_rotinv.inp -17.20269213 OK ( 102.09 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 3.30 sec) H2O_pao_gth.inp -17.20268475 OK ( 31.52 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 3.87 sec) H2O_pao_exp_cluster_sp.inp -17.20270075 OK ( 4.95 sec) H2O_pao_exp_sp.inp -17.20270084 OK ( 19.75 sec) H2O_pao_exp_cluster_MD.inp -17.20232034 OK ( 66.35 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 85.50 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 49.62 sec) H2O_pao_rotinv_hybrid.inp -17.20269407 OK ( 158.04 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 17.19 sec) H2O_ref2.inp -17.20282238 OK ( 53.05 sec) H2O_pao_rotinv_restart.inp -17.20281135 OK ( 19.16 sec) H2O_pao_check_grad.inp - OK ( 98.40 sec) H2O_pao_mixing.inp -17.20469795 OK ( 57.34 sec) H2O_pao_minimal.inp -17.14003123 OK ( 10.15 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-pao-2 (89 of 321) done in 1074.68 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-rel h2o-1.inp -75.93975428 OK ( 35.93 sec) h2o-2.inp -75.93978939 OK ( 86.87 sec) h2o-3.inp -75.94409355 OK ( 26.14 sec) h2o-4.inp -75.95928404 OK ( 71.45 sec) h2o-5.inp - RUNTIME FAIL ( 98.50 sec) Hg_rel.inp - RUNTIME FAIL ( 0.04 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-rel (90 of 321) done in 318.94 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-ec-force N2_t01.inp -19.81197882 OK ( 5.93 sec) N2_t02.inp -19.81193992 OK ( 56.00 sec) N2_t03.inp -19.81193992 OK ( 348.75 sec) N2_t04.inp -19.91950765 OK ( 17.55 sec) N2_t05.inp -19.45601327 OK ( 27.43 sec) N2_t06.inp -19.89228099 OK ( 10.16 sec) N2_t07.inp -19.44508293 OK ( 22.05 sec) N2_t08.inp -19.54242231 OK ( 5.84 sec) N2_t08b.inp -19.54242225 OK ( 112.80 sec) N2_t09.inp -19.52266036 OK ( 84.42 sec) N2_t10.inp -19.10767136 OK ( 25.82 sec) N2_t11.inp -19.87201569 OK ( 46.53 sec) N2_t12.inp - RUNTIME FAIL ( 18.21 sec) N2_t13.inp - RUNTIME FAIL ( 0.05 sec) N2_t14.inp - RUNTIME FAIL ( 0.04 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-ec-force (91 of 321) done in 781.58 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 82.01 sec) hcn_ts_r.inp 0.0841824084 OK ( 55.78 sec) hcn_ts_kdimer.inp -0.000664845 OK ( 26.34 sec) hcn_ts_fix_e.inp -0.0641024094 OK ( 30.92 sec) hcn_ts_fix_x.inp 1.22 OK ( 46.13 sec) hcn_ts_fix_y.inp -0.0003 OK ( 16.71 sec) hcn_ts_fix_z.inp - OK ( 102.72 sec) hcn_md.inp -16.50121472 OK ( 94.41 sec) hcn_meta_coord.inp -16.65113632 OK ( 22.00 sec) hcn_meta_chaincoord.inp -16.64019903 OK ( 25.22 sec) hcn_meta_chaincoord_kind.inp -16.64019903 OK ( 26.29 sec) H2O_meta_pop.inp -17.15519751 OK ( 114.54 sec) H2O_meta_langevin.inp - RUNTIME FAIL ( 51.05 sec) Au13ico_mtd.inp - RUNTIME FAIL ( 0.06 sec) Au12_rmsd_AB_mtd.inp - RUNTIME FAIL ( 0.03 sec) Au12_rmsd_A_mtd.inp - RUNTIME FAIL ( 0.04 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-gpw-2-3 (92 of 321) done in 694.25 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.517980833 OK ( 8.82 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.517980835 OK ( 43.01 sec) H2O-ADMMP-OPTX.inp -16.85527517 OK ( 12.30 sec) H2O-ADMMS.inp -16.85334184 OK ( 26.61 sec) H2O-ADMMQ_debug_forces.inp - RUNTIME FAIL ( 31.07 sec) O2-triplett-ADMMP-debug_forces.inp - RUNTIME FAIL ( 0.03 sec) O2-triplett-ADMMS.inp - RUNTIME FAIL ( 0.04 sec) H2O-ADMMS-OPTX.inp - RUNTIME FAIL ( 0.04 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-admm-qps (93 of 321) done in 121.93 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp - RUNTIME FAIL ( 0.04 sec) tyrosine_NVT.inp - RUNTIME FAIL ( 0.04 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QMMM/SE/regtest-force-mixing (94 of 321) done in 0.08 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-tddfpt-4 test01.inp 0.976371 OK ( 27.19 sec) test02.inp 1.02132 OK ( 10.45 sec) test03.inp 1.02132 OK ( 47.99 sec) test04.inp 1.02641 OK ( 15.28 sec) test05.inp 1.01974 OK ( 103.58 sec) test06.inp 1.02171 OK ( 84.86 sec) test07.inp 1.01792 OK ( 26.13 sec) test08.inp 1.0312 OK ( 62.87 sec) test09.inp 1.01371 OK ( 61.07 sec) test10.inp 0.997064 OK ( 9.87 sec) test11.inp 1.05541 OK ( 20.28 sec) test12.inp 1.05058 OK ( 21.73 sec) test13.inp 1.05541 OK ( 106.52 sec) test14.inp 1.05058 OK ( 70.98 sec) test15.inp 1.09231 OK ( 20.21 sec) test16.inp 1.06367 OK ( 45.72 sec) test17.inp 1.70669 OK ( 22.47 sec) test18.inp 1.6967 OK ( 27.31 sec) test19.inp 1.21034 OK ( 109.41 sec) test20.inp - RUNTIME FAIL ( 48.70 sec) test21.inp - RUNTIME FAIL ( 0.04 sec) test22.inp - RUNTIME FAIL ( 0.04 sec) test23.inp - RUNTIME FAIL ( 0.04 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-tddfpt-4 (95 of 321) done in 942.73 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-hfx H2O-hfx-1.inp -75.88215405 OK ( 21.73 sec) H2O-hfx-2.inp -75.88215405 OK ( 30.98 sec) H2O-hfx-3.inp -75.90339016 OK ( 46.19 sec) CH-hfx-md.inp -38.26470346 OK ( 116.50 sec) CH-hfx-md-2.inp -38.26470346 OK ( 20.57 sec) H2O_pw.inp -3.720418863 OK ( 43.13 sec) H2O_pw_a.inp -3.727011471 OK ( 42.44 sec) H2O_pw_b.inp -1.904670647 OK ( 44.88 sec) 4H2O-disk.inp -301.756107 OK ( 101.26 sec) 4H2O-mix-disk-ram.inp -301.756107 OK ( 6.26 sec) 4H2O-mix-disk-ram-on-the-fly.inp - RUNTIME FAIL ( 74.82 sec) H2O-hfx-emd.inp - RUNTIME FAIL ( 0.04 sec) H2O-hfx-emd-restart.inp - RUNTIME FAIL ( 0.04 sec) H2O-hfx-emd-ngs.inp - RUNTIME FAIL ( 0.04 sec) H2O-hfx-atprop.inp - RUNTIME FAIL ( 0.04 sec) H2O-hfx-ls-emd.inp - RUNTIME FAIL ( 0.04 sec) H2O-hfx-ls-rtp.inp - RUNTIME FAIL ( 0.07 sec) H2O-hfx-ls-rtp-bch.inp - RUNTIME FAIL ( 0.04 sec) H2O-hfx-ls-emd-bch.inp - RUNTIME FAIL ( 0.05 sec) H2O-hfx-ls-emd-ngs.inp - RUNTIME FAIL ( 0.04 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-hfx (96 of 321) done in 549.15 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/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 ( 0.03 sec) H2_H2_no_freeHFX.inp - RUNTIME FAIL ( 0.05 sec) H2_MP2_debug.inp - RUNTIME FAIL ( 0.04 sec) H2O_grad_ri-hfx.inp - RUNTIME FAIL ( 0.04 sec) H2O_grad_blksize.inp - RUNTIME FAIL ( 0.04 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-mp2-grad-1 (97 of 321) done in 0.27 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866 OK ( 40.61 sec) H2O-ls-emd-ewindow.inp 0.05293807928 OK ( 30.13 sec) H2O-ls-emd-ngs.inp - RUNTIME FAIL ( 201.26 sec) H2O-ls-rtp-bch.inp - RUNTIME FAIL ( 0.03 sec) H2O-ls-rtp.inp - RUNTIME FAIL ( 0.04 sec) H2O-ls-rtp-scf-restart.inp - RUNTIME FAIL ( 0.04 sec) H2O-ls-emd-scf-restart.inp - RUNTIME FAIL ( 0.04 sec) H2O-ls-emd-mcweeny.inp - RUNTIME FAIL ( 0.04 sec) H2O-ls-emd-mcweeny-rt-restart.inp - RUNTIME FAIL ( 0.03 sec) emd-KG.inp - RUNTIME FAIL ( 0.04 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 ( 0.04 sec) Ar_mixed_aa_planar-rtp-osc-field.inp - RUNTIME FAIL ( 0.04 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-ls-rtp (98 of 321) done in 272.43 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp - RUNTIME FAIL ( 0.04 sec) H2O_mixed_periodic_planar.inp - RUNTIME FAIL ( 0.03 sec) H2O_spatial_rho_dep_dielec.inp - RUNTIME FAIL ( 0.03 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-ps-implicit-2-2 (99 of 321) done in 0.10 sec Got more than 50 errors, aborting... ------------------------------- Errors --------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-09-01_14-39-29/QS/regtest-rel/h2o-5.inp.out srun: Job 6443716 step creation temporarily disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-rel/Hg_rel.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-ec-force/N2_t12.inp.out srun: Job 6443716 step creation temporarily disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-ec-force/N2_t13.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-ec-force/N2_t14.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-gpw-2-3/H2O_meta_langevin.inp.out srun: Job 6443716 step creation temporarily disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-gpw-2-3/Au13ico_mtd.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-gpw-2-3/Au12_rmsd_AB_mtd.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-gpw-2-3/Au12_rmsd_A_mtd.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-admm-qps/H2O-ADMMQ_debug_forces.inp.out srun: Job 6443716 step creation temporarily disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-admm-qps/O2-triplett-ADMMP-debug_forces.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-admm-qps/O2-triplett-ADMMS.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-admm-qps/H2O-ADMMS-OPTX.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-tddfpt-4/test20.inp.out srun: Job 6443716 step creation temporarily disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-tddfpt-4/test21.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-tddfpt-4/test22.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-tddfpt-4/test23.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp.out srun: Job 6443716 step creation temporarily disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-hfx/H2O-hfx-emd.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-hfx/H2O-hfx-emd-restart.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-hfx/H2O-hfx-emd-ngs.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-hfx/H2O-hfx-atprop.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-hfx/H2O-hfx-ls-emd.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-hfx/H2O-hfx-ls-rtp.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-hfx/H2O-hfx-ls-rtp-bch.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-hfx/H2O-hfx-ls-emd-bch.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-hfx/H2O-hfx-ls-emd-ngs.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-mp2-grad-1/H2O_grad_mme.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-mp2-grad-1/H2O_grad_gpw.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-mp2-grad-1/HF_dipole.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-mp2-grad-1/H2_H2_no_freeHFX.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-mp2-grad-1/H2_MP2_debug.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-mp2-grad-1/H2O_grad_ri-hfx.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-mp2-grad-1/H2O_grad_blksize.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-ls-rtp/H2O-ls-emd-ngs.inp.out srun: Job 6443716 step creation temporarily disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: Job 6443716 step creation still disabled, retrying (Requested nodes are busy) srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-ls-rtp/H2O-ls-rtp-bch.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-ls-rtp/H2O-ls-rtp.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-ls-rtp/H2O-ls-rtp-scf-restart.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-ls-rtp/H2O-ls-emd-scf-restart.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny-rt-restart.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-ls-rtp/emd-KG.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-ls-rtp/H2plus-ls-rtp.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-ls-rtp/H2plus-ls-rtp2.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_aa_planar.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_planar.inp.out srun: error: Unable to create step for job 6443716: 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-2022-09-01_14-39-29/QS/regtest-ps-implicit-2-2/H2O_spatial_rho_dep_dielec.inp.out srun: error: Unable to create step for job 6443716: 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=348.75, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=176.64, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=158.01, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=126.95, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=106.24, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=77.41, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 51 Number of WRONG tests 0 Number of CORRECT tests 698 Total number of tests 749 Summary: correct: 698 / 749; failed: 51; 51min Status: FAILED *************************** Testing ended ****************************** Finished batch job rt-Linux-gnu-x86_64-latest-mpich-psmp with the job id 6443716 (merlin) on cluster merlin6 after 3604 seconds at Thu Sep 1 15:30:21 CEST 2022