CP2K update check started on merlin-l-001.psi.ch at 2022-03-28 20:01:46+02:00 for rt-Linux-gnu-x86_64-latest-mpich-psmp Fetching origin From https://github.com/cp2k/cp2k ab3d7a32b..94f77d774 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 ab3d7a32b..94f77d774 Fast-forward src/base/base_uses.f90 | 4 ++++ src/dbm/dbm_multiply.c | 1 + src/dbm/dbm_multiply_gpu.cu | 8 +++++--- src/dbm/dbm_multiply_gpu.h | 3 ++- src/grid/gpu/grid_gpu_collint.h | 3 ++- src/grid/gpu/grid_gpu_collocate.cu | 1 + src/grid/gpu/grid_gpu_collocate.h | 2 +- src/grid/gpu/grid_gpu_integrate.cu | 1 + src/grid/gpu/grid_gpu_integrate.h | 2 +- src/grid/gpu/grid_gpu_task_list.cu | 1 + src/grid/gpu/grid_gpu_task_list.h | 2 +- src/grid/grid_task_list.h | 1 + src/pw/gpu/pw_gpu_internal.c | 4 ++-- 13 files changed, 23 insertions(+), 10 deletions(-) Fetching origin Fetching submodule exts/dbcsr Fetching submodule exts/dbcsr/tools/build_utils/fypp Fetching submodule tools/prettify/fprettify Fetching submodule exts/dbcsr Fetching submodule exts/dbcsr/tools/build_utils/fypp Fetching submodule tools/prettify/fprettify Fetching origin Fetching submodule exts/dbcsr Fetching submodule exts/dbcsr/tools/build_utils/fypp Fetching submodule tools/prettify/fprettify Fetching submodule exts/dbcsr Fetching submodule exts/dbcsr/tools/build_utils/fypp Fetching submodule tools/prettify/fprettify Already up to date. CommitSHA: 94f77d77473331e59663ee2f9e2e4fa18d831bf7 CommitTime: 2022-03-28 20:00:54 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: Offload: Move includes to fix __OFFLOAD # CP2K source was changed CommitSHA: 94f77d77473331e59663ee2f9e2e4fa18d831bf7 CommitDate: 2022-03-28 CommitTime: 20:00:54 Starting batch job rt-Linux-gnu-x86_64-latest-mpich-psmp with the job id 3922106 (merlin) on cluster merlin6 at Mon Mar 28 20:11:06 CEST 2022 44 tasks with 1 tasks per core and 2 threads per task have been allocated on 2 nodes Node list: merlin-c-[104,321] WARNING: (./install_cp2k_toolchain.sh, line 338) No MPI installation detected (ignore this message in Cray Linux Environment or when MPI installation was requested). You have chosen to install the GCC compiler, therefore MPI libraries have to be installed too and the use of the Intel compiler and Intel MPI will be disabled. Compiling with 88 processes. ==================== Installing GCC ==================== gcc-11.2.0 is already installed, skipping it. gcc is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-11.2.0/bin/gcc g++ is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-11.2.0/bin/g++ gfortran is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-11.2.0/bin/gfortran Step gcc took 1.00 seconds. Step intel took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== OpenBLAS detected LIBCORE = haswell 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-3.3.2 is already installed, skipping it. Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.3.2/bin Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.3.2/lib Found directory /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.3.2/include mpirun is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.3.2/bin/mpirun mpicc is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.3.2/bin/mpicc mpicxx is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.3.2/bin/mpicxx mpif90 is installed as /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/mpich-3.3.2/bin/mpif90 Step mpich took 0.00 seconds. ==================== Installing OpenBLAS ==================== openblas-0.3.20 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-5.2.2 is already installed, skipping it. Step libxc took 0.00 seconds. ==================== Installing libsmm ==================== libsmm is already installed, skipping it. Step libsmm took 1.00 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-2.5.1 is already installed, skipping it. Step cosma took 0.00 seconds. ==================== Installing ELPA ==================== elpa-2021.11.002 is already installed, skipping it. Step elpa took 0.00 seconds. ==================== Installing PT-Scotch ==================== scotch-6.0.0 is already installed, skipping it. Step ptscotch took 0.00 seconds. ==================== Installing SuperLU_DIST ==================== superlu_dist-6.1.0 is already installed, skipping it. Step superlu took 0.00 seconds. ==================== Installing PEXSI ==================== pexsi_dist-1.2.0 is already installed, skipping it. Step pexsi took 0.00 seconds. ==================== Installing QUIP ==================== quip_dist-b4336484fb65b0e73211a8f920ae4361c7c353fd is already installed, skipping it. Step quip took 0.00 seconds. ==================== Installing gsl ==================== gsl-2.7 is already installed, skipping it. Step gsl took 0.00 seconds. ==================== Installing PLUMED ==================== plumed-2.7.3 is already installed, skipping it. Step plumed took 0.00 seconds. ==================== Installing hdf5 ==================== hdf5-1.12.0 is already installed, skipping it. Step hdf5 took 0.00 seconds. ==================== Installing libvdwxc ==================== libvdwxc-0.4.0 is already installed, skipping it. Step libvdwxc took 0.00 seconds. ==================== Installing spglib ==================== spglib-1.16.2 is already installed, skipping it. Step spglib took 0.00 seconds. ==================== Installing libvori ==================== libvori-210412 is already installed, skipping it. Step libvori took 0.00 seconds. ==================== Installing spfft ==================== SpFFT-1.0.5 is already installed, skipping it. Step spfft took 0.00 seconds. ==================== Installing spla ==================== SpLA-1.5.3 is already installed, skipping it. Step spla took 0.00 seconds. ==================== Installing SIRIUS ==================== sirius_dist-7.3.1 is already installed, skipping it. Step sirius took 1.00 seconds. ==================== generating arch files ==================== arch files can be found in the /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/arch subdirectory Wrote /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/arch/local.ssmp Wrote /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/arch/local_static.ssmp Wrote /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/arch/local.sdbg Wrote /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/arch/local_coverage.sdbg Wrote /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/arch/local.psmp Wrote /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/arch/local.pdbg Wrote /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/arch/local_static.psmp Wrote /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/arch/local_warn.psmp Wrote /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/arch/local_coverage.pdbg ========================== usage ========================= Done! Now copy: cp /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 88 ARCH=local VERSION="ssmp sdbg psmp pdbg" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for GPU enabled HIP versions are named "local_hip.*" arch files for coverage versions are named "local_coverage.*" Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers. It is possible to use the provided CP2K arch files as guidance. Check the output above for error messages and consistency! If everything is OK, you can build a CP2K production binary with make -j ARCH=Linux-gnu-x86_64 VERSION=psmp Alternatively, you can add further checks, e.g. for regression testing, with make -j ARCH=Linux-gnu-x86_64 VERSION=psmp DO_CHECKS=yes or build CP2K only with shared libraries using make -j ARCH=Linux-gnu-x86_64 VERSION=psmp SHARED=yes or build CP2K as a library with make -j ARCH=Linux-gnu-x86_64 VERSION=psmp libcp2k --------------------------------- Git ---------------------------------- CommitSHA: 94f77d77473331e59663ee2f9e2e4fa18d831bf7 Commmit SHA of submodule in tools/prettify/fprettify: 71781aaaa0cd513e0e25093a3b69fbdd778e8409 Commmit SHA of submodule in exts/dbcsr: c453460b068d8bc66cec74a9cfa4812e9ab964e7 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 724fb01fc95a183ba9b63747abba1176e9f95463 CommitTime: 2022-03-28 20:00:54 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: Offload: Move includes to fix __OFFLOAD -------------------------- Resource limits ----------------------------- RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 unlimited blocks CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited blocks LOCKS max number of file locks held unlimited unlimited MEMLOCK max locked-in-memory address space unlimited unlimited bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 131072 131072 NPROC max number of processes 1543860 1543860 RSS max resident set size 335544320000 335544320000 pages RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 1543860 1543860 STACK max stack size unlimited unlimited bytes ------------------------------- SELinux -------------------------------- SELinux is installed and is Permissive ------------------------------ Arch file ------------------------------- #!/bin/bash # # CP2K (GNU x86_64) arch file for Linux clusters # # Tested with: GNU 10.3.0 (and 11.2.0), MPICH 3.3.2 (and OpenMPI 4.1.1), # ScaLAPACK 2.1.0, OpenBLAS 0.3.20, FFTW 3.3.10, LIBINT 2.6.0, # LIBXC 5.2.2, ELPA 2021.11.002, PLUMED 2.7.3, SPGLIB 1.16.2, # LIBVORI 210412, GSL 2.7, COSMA 2.5.1, SIRIUS 7.3.1 # on the Merlin cluster (PSI) # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Optionally, GNU compiler and MPICH version can be specified as arguments. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (23.03.2022) # # \ 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 ${2}; \ module list; \ ./install_cp2k_toolchain.sh --install-all --with-gcc=system --with-mpich=system; \ else \ ./install_cp2k_toolchain.sh --install-all --with-gcc --with-mpich; \ fi; \ source ./install/setup; \ cd ../..; \ echo; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${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=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no SHARED := no USE_COSMA := 2.5.1 USE_ELPA := 2021.11.002 USE_FFTW := 3.3.10 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 210412 USE_LIBXC := 5.2.2 USE_LIBXSMM := 1.17 USE_OPENBLAS := 0.3.20 USE_PLUMED := 2.7.3 USE_QUIP := b4336484fb65b0e73211a8f920ae4361c7c353fd USE_SCALAPACK := 2.1.0 USE_SIRIUS := 7.3.1 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.5 SPLA_VER := 1.5.3 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 CC := mpicc FC := mpif90 LD := mpif90 AR := ar -r CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=native DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__HAS_IEEE_EXCEPTIONS DFLAGS += -D__MPI_VERSION=3 DFLAGS += -D__MAX_CONTR=$(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 (GCC) 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 (GCC) 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: 2.3.0-rc0 (2022-03-28) ------------------------------- Modules -------------------------------- Currently Loaded Modulefiles: 1) binutils/2.37 3) git/2.30.0 5) gcc/9.3.0 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 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 56 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 56 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 699 seconds make -j 56 ARCH=Linux-gnu-x86_64 VERSION=psmp DO_CHECKS=yes went fine (115 warnings) ----------------------------- CP2K binary ------------------------------ ldd /data/user/krack/rt/gnu-latest-mpich/cp2k/exe/Linux-gnu-x86_64/cp2k.psmp linux-vdso.so.1 => (0x00002b31ce310000) liblsan.so.0 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-11.2.0/lib64/liblsan.so.0 (0x00002b31ce512000) libz.so.1 => /lib64/libz.so.1 (0x00002b31cee06000) libdl.so.2 => /lib64/libdl.so.2 (0x00002b31cf01c000) libstdc++.so.6 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-11.2.0/lib64/libstdc++.so.6 (0x00002b31cf220000) libgfortran.so.5 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-11.2.0/lib64/libgfortran.so.5 (0x00002b31cf434000) libm.so.6 => /lib64/libm.so.6 (0x00002b31cf6e2000) libpciaccess.so.0 => /lib64/libpciaccess.so.0 (0x00002b31cf9e4000) libOpenCL.so.1 => /lib64/libOpenCL.so.1 (0x00002b31cfbee000) libxml2.so.2 => /lib64/libxml2.so.2 (0x00002b31cfe0d000) libpthread.so.0 => /lib64/libpthread.so.0 (0x00002b31d0177000) librt.so.1 => /lib64/librt.so.1 (0x00002b31d0393000) libgomp.so.1 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-11.2.0/lib64/libgomp.so.1 (0x00002b31ce330000) libgcc_s.so.1 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-11.2.0/lib64/libgcc_s.so.1 (0x00002b31ce375000) libquadmath.so.0 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-11.2.0/lib64/libquadmath.so.0 (0x00002b31ce38f000) libc.so.6 => /lib64/libc.so.6 (0x00002b31d059b000) /lib64/ld-linux-x86-64.so.2 (0x00002b31ce2ee000) liblzma.so.5 => /lib64/liblzma.so.5 (0x00002b31d0969000) ------------------------------------------------------------------------ *************************** Testing started **************************** ----------------------------- Settings --------------------------------- MPI ranks: 2 OpenMP threads: 2 GPU devices: 0 Workers: 14 Timeout [s]: 400 Work base dir: /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45 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 QS/regtest-rma because its requirements are not satisfied. Skipping QS/regtest-rma-3D because its requirements are not satisfied. Skipping TMC/regtest_ana_on_the_fly because its requirements are not satisfied. Launched 308 test directories and 14 worker... >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp 12.13379257 OK ( 12.37 sec) CH_grad_admm_numerical.inp -12.59615002 OK ( 11.59 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-mp2-admm-stress-numer (1 of 308) done in 23.96 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-double-hybrid-stress-meta H2O_tpss_mp2_an.inp 25.48691942 OK ( 12.40 sec) CH3_tpss_mp2_an.inp -2.548080622 OK ( 11.61 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-double-hybrid-stress-meta (2 of 308) done in 24.01 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-double-hybrid-grad-laplace H2O_br89_mp2.inp -17.15257683 OK ( 7.68 sec) CH_br89_mp2.inp -6.993666589 OK ( 16.89 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-double-hybrid-grad-laplace (3 of 308) done in 24.57 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-double-hybrid-stress-numer-meta H2O_tpss_mp2_numer.inp 25.48511251 OK ( 5.09 sec) CH3_tpss_mp2_numer.inp -2.746895814 OK ( 26.80 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-double-hybrid-stress-numer-meta (4 of 308) done in 31.89 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-double-hybrid-grad-meta H2O_tpss_mp2.inp -17.1599027 OK ( 31.84 sec) CH_tpss_mp2.inp -7.008714517 OK ( 13.64 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-double-hybrid-grad-meta (5 of 308) done in 45.49 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-double-hybrid-grad-numer-meta H2O_tpss_mp2.inp -17.15988541 OK ( 27.76 sec) CH_tpss_mp2.inp -7.570243554 OK ( 22.99 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-double-hybrid-grad-numer-meta (6 of 308) done in 50.75 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp -0.5900554816 OK ( 14.58 sec) CH3_pbe_mp2_an.inp -2.463952592 OK ( 36.19 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-double-hybrid-stress-numer (7 of 308) done in 50.77 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp -17.49878265 OK ( 33.49 sec) CH_pbe_mp2.inp -7.566477297 OK ( 23.17 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-double-hybrid-grad-numer (8 of 308) done in 56.66 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -0.5900569109 OK ( 9.32 sec) CH3_pbe_mp2_an.inp -2.463952592 OK ( 8.11 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-double-hybrid-stress (9 of 308) done in 17.43 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/UNIT dbt_tas_unittest - OK ( 2.54 sec) libcp2k_unittest - OK ( 7.64 sec) parallel_rng_types_unittest - OK ( 15.39 sec) memory_utilities_unittest - OK ( 20.15 sec) dbt_unittest - OK ( 14.39 sec) grid_unittest - OK ( 3.49 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/UNIT (10 of 308) done in 63.60 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/LIBTEST/libvori test_01.inp - OK ( 18.35 sec) test_02.inp - OK ( 28.98 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/LIBTEST/libvori (11 of 308) done in 47.33 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.49878265 OK ( 35.18 sec) CH_pbe_mp2.inp -7.494305861 OK ( 20.83 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-double-hybrid-grad (12 of 308) done in 56.00 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp -0.09704622669 OK ( 41.04 sec) opt_basis_O_auto_gen.inp -0.09700205046 OK ( 30.94 sec) opt_basis_O_num_func.inp -0.09706605785 OK ( 18.94 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ri-mp2-opt (13 of 308) done in 90.93 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ec-force-meta N2_tpss_pade.inp -19.52888606 OK ( 6.75 sec) N2_pade_tpss.inp -19.79534215 OK ( 10.99 sec) N2_br89_pade.inp -19.51922271 OK ( 64.63 sec) N2_pade_br89.inp -19.79514891 OK ( 37.60 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ec-force-meta (14 of 308) done in 119.98 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-admm-libxc H2O-BP-PBEX.inp -17.17292555 OK ( 12.30 sec) H2O-BP-OPTX.inp -17.17308288 OK ( 7.25 sec) H2O-BP-BECKEX.inp -17.17219212 OK ( 17.97 sec) H2O-BP-Coul.inp -17.17292555 OK ( 9.11 sec) H2O-BP-sr.inp -16.71207469 OK ( 31.48 sec) H2O-BP-lr.inp -16.68987157 OK ( 7.83 sec) H2O-BP-cl.inp -17.63507875 OK ( 33.34 sec) H2O-BP-cl-trunc.inp -17.62988499 OK ( 10.12 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-admm-libxc (15 of 308) done in 129.40 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp -16.9280599 OK ( 41.57 sec) H2O_mp2_lr_mme.inp -16.85268825 OK ( 14.73 sec) CH_mp2_lr.inp -7.102688861 OK ( 14.69 sec) H2O_mp2_lr_Coulomb_metric.inp - OK ( 59.36 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-mp2-lr-grad (16 of 308) done in 130.35 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-mp2-block H2O_block_mp2.inp -17.18255771 OK ( 14.33 sec) CH3_block_mp2.inp -7.284101371 OK ( 18.95 sec) H2O_block_lr.inp -16.85061087 OK ( 14.58 sec) H2O_block_rpa.inp -17.14569122 OK ( 32.42 sec) H2O_block_mp2_grad.inp -16.99004949 OK ( 27.41 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-mp2-block (17 of 308) done in 107.69 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp -5.868029711 OK ( 111.73 sec) H2O_grad_admm_default.inp -17.00479535 OK ( 28.23 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-mp2-admm-grad-numer (18 of 308) done in 139.96 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/LIBTEST/libbqb test_01.inp - OK ( 80.89 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/LIBTEST/libbqb (19 of 308) done in 80.89 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp -8.793874408 OK ( 62.38 sec) CH_stress_admm_none.inp -3.609428604 OK ( 21.58 sec) H2O_stress_admm.inp -9.357495738 OK ( 29.08 sec) CH_stress_admm.inp -3.521392931 OK ( 42.64 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-mp2-admm-stress (20 of 308) done in 155.67 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp -16.85941876 OK ( 14.65 sec) CH_grad_admm_none.inp -5.846828572 OK ( 50.61 sec) H2O_grad_admm.inp -16.87978481 OK ( 25.10 sec) CH_grad_admm.inp -5.847426937 OK ( 34.41 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-mp2-admm-grad (21 of 308) done in 124.76 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 32.52 sec) run-corr_dipm-UKS.inp 0.0002023506 OK ( 29.99 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-corr_dipm (22 of 308) done in 62.51 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.86110233 OK ( 31.62 sec) H2O-sos-mp2-lr.inp -16.861067 OK ( 23.43 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-sos-mp2-lr (23 of 308) done in 55.05 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-negf li_chain.inp - OK ( 30.05 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-negf (24 of 308) done in 30.05 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp -9.326270696 OK ( 65.22 sec) CH_mp2_lr.inp -5.767671299 OK ( 53.97 sec) H2O_mp2_lr_Coulomb_metric.inp -9.324786141 OK ( 42.23 sec) H2O_mp2_mix_cl.inp -8.270687312 OK ( 19.36 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-mp2-lr-stress (25 of 308) done in 180.78 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-hfx-ri-2 CH-hfx-ri-rho.inp -38.2647436 OK ( 27.43 sec) CH-hfx-ri-mo.inp -38.26766414 OK ( 22.54 sec) Ne-hfx-pbc-metric-rho.inp -636.7201038 OK ( 12.34 sec) Ne-hfx-pbc-metric-mo.inp -635.5117223 OK ( 32.72 sec) CH3-b3lyp-ADMM.inp -7.413742784 OK ( 28.82 sec) H2O-pbe0-stress-truncated.inp 1.085028583 OK ( 22.40 sec) H2O-hfx-stress-identity.inp 0.788736348 OK ( 12.72 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-hfx-ri-2 (26 of 308) done in 158.98 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.04957937 OK ( 16.24 sec) H2O-mp2-gpw-lr.inp -16.9640689 OK ( 35.76 sec) H2O-ri-mp2-lr.inp -16.86182188 OK ( 9.93 sec) H2O-ri-mp2-lr-mme.inp -16.85618512 OK ( 23.99 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-mp2-lr (27 of 308) done in 85.91 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.337744307 OK ( 63.62 sec) H2O-rsLDAlrMP2.inp -17.1388441 OK ( 24.93 sec) H2O-B2P3LYP.inp -17.03098229 OK ( 9.01 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-rs-dhft (28 of 308) done in 97.56 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-negf-fft li_chain_kp.inp - OK ( 52.94 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-negf-fft (29 of 308) done in 52.94 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685758 OK ( 15.46 sec) Cubic_RPA_RSE_H2.inp -1.174785704 OK ( 34.45 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ri-rpa-rse (30 of 308) done in 49.91 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.23050741 OK ( 22.98 sec) RPA_AXK_H2O_svd.inp -17.23049262 OK ( 33.13 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ri-rpa-axk (31 of 308) done in 56.11 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 10.59 sec) TMC_ana_density.inp 0.139659294 OK ( 31.19 sec) TMC_ana_G_R.inp 0.005121194206 OK ( 13.30 sec) TMC_ana_dip_cl.inp - OK ( 9.57 sec) TMC_ana_deviation.inp 0.7681257138 OK ( 25.31 sec) TMC_ana_all.inp 0.7681257138 OK ( 16.34 sec) TMC_ana_extend_trajectory.inp - OK ( 22.14 sec) TMC_ana_restart.inp 0.7576606992 OK ( 16.60 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/TMC/regtest_ana_post_proc (32 of 308) done in 145.04 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/TMC/regtest TMC_walltime.inp 0.7113671193 OK ( 11.48 sec) TMC_1pot_H2ONH4.inp 0.2032876892 OK ( 5.22 sec) TMC_prot_reorder.inp 4.776191085 OK ( 37.59 sec) TMC_atom_swap_test.inp 0.8489590588 OK ( 16.57 sec) TMC_PT.inp 0.5502905115 OK ( 15.13 sec) TMC_NPT.inp 4.418352709 OK ( 11.85 sec) TMC_NPT_2pot.inp 4.768287629 OK ( 3.95 sec) TMC_NPT_2pot_2.inp 4.765842616 OK ( 42.20 sec) TMC_NPT_2pot_PT.inp 4.785570832 OK ( 39.25 sec) TMC_sub_box.inp - OK ( 16.02 sec) TMC_test_restart_0.inp 0.5647552594 OK ( 20.48 sec) TMC_test_restart_1.inp 0.5521805034 OK ( 36.57 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/TMC/regtest (33 of 308) done in 256.33 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.010674466 OK ( 12.06 sec) He+-noconstraint.inp -2.050079345 OK ( 38.16 sec) H-noconstraint.inp -0.4573446578 OK ( 24.04 sec) HeH-cdft-1.inp 1.135281643 OK ( 5.55 sec) HeH-cdft-2.inp 1.681172869 OK ( 6.35 sec) HeH-cdft-3.inp 1.197176183 OK ( 26.62 sec) HeH-cdft-4.inp 1.567706386 OK ( 9.96 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-cdft-hirshfeld (34 of 308) done in 122.73 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-debug-2 h2o_lri.inp 22.21657367 OK ( 32.12 sec) h2o_pade_fd.inp 16.83333632 OK ( 27.75 sec) h2o_hfx.inp 15.5040875 OK ( 28.47 sec) h2o_hfx_admm.inp 15.32510905 OK ( 32.46 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-debug-2 (35 of 308) done in 120.80 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 27.55 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 12.09 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 30.80 sec) O2-HF-uks.inp 524.866496 OK ( 15.91 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 30.94 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 33.19 sec) Ne-pbc-truncated.inp 919.922795 OK ( 22.81 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 13.28 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 38.71 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-gw2x (36 of 308) done in 225.27 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-pod helium-pbe-3A.inp -5.073245962 OK ( 14.48 sec) helium-pbe-4A.inp -5.080595414 OK ( 45.78 sec) helium-pbe-5A.inp -5.082976678 OK ( 28.66 sec) ethylene-pbe-4A.inp -26.56120429 OK ( 43.73 sec) furane-pbe-4A.inp -80.83277823 OK ( 37.50 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-pod (37 of 308) done in 170.14 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-debug-1 h2o_dipole.inp 0.9089276367 OK ( 16.39 sec) h2o_polar.inp 16.63476914 OK ( 43.17 sec) h2o_pdip.inp 0.9610185618 OK ( 21.62 sec) h2o_periodic.inp 13.97414407 OK ( 50.51 sec) h2o_gga.inp 16.51424715 OK ( 21.28 sec) h2o_gapw.inp 17.02882884 OK ( 17.58 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-debug-1 (38 of 308) done in 170.55 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.84782896 OK ( 44.17 sec) H2O-ri-rpa-lr-mme.inp -16.85102781 OK ( 82.04 sec) H2O-rpa-axk-lr.inp -16.84095653 OK ( 42.39 sec) H2O-rpa-cubic-lr.inp -16.86772488 OK ( 70.15 sec) H2O-rpa-cubic-lr-mme.inp -16.85766748 OK ( 41.79 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-rpa-lr (39 of 308) done in 280.54 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-debug-3 h2o_pbe0.inp 0.4119019637 OK ( 35.03 sec) h2o_pbe0_admm.inp 0.4263691899 OK ( 29.66 sec) h2o_HSE06.inp 0.4362638654 OK ( 38.45 sec) h2o_HSE06_admm.inp 0.3816884589 OK ( 19.85 sec) h2o_pbe0TC.inp 0.4301922613 OK ( 27.36 sec) h2o_pbe0TC_admm.inp 0.4265878627 OK ( 26.80 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-debug-3 (40 of 308) done in 177.15 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-stda-force-4 h2o_v01.inp 402.001457 OK ( 23.89 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-stda-force-4 (41 of 308) done in 23.89 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.010674466 OK ( 25.31 sec) HeH-cdft-state-1.inp 0.1610583372 OK ( 20.48 sec) HeH-cdft-state-2.inp 1.84971097 OK ( 9.42 sec) HeH-mixed-cdft-1.inp 204.3571383 OK ( 16.47 sec) HeH-mixed-cdft-2.inp 154.1498191 OK ( 139.27 sec) HeH-mixed-cdft-3.inp -2.804776098 OK ( 9.74 sec) HeH-mixed-cdft-8.inp 204.3571383 OK ( 12.68 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-cdft-hirshfeld-2 (42 of 308) done in 233.37 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254 OK ( 35.67 sec) simple_non-ortho_grid_validate.inp -18.04976254 OK ( 105.07 sec) simple_non-ortho_grid_ref.inp -18.04976254 OK ( 28.48 sec) simple_non-ortho_grid_dgemm.inp -18.05635371 OK ( 10.69 sec) simple_ortho_grid_auto.inp -21.04944231 OK ( 6.78 sec) simple_ortho_grid_validate.inp -21.04944231 OK ( 38.35 sec) simple_ortho_grid_ref.inp -21.04944231 OK ( 23.33 sec) simple_ortho_grid_dgemm.inp -21.04944232 OK ( 38.98 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472 OK ( 13.09 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857473 OK ( 15.23 sec) H2O-1_ortho_grid_auto.inp -17.17857476 OK ( 14.27 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476 OK ( 16.68 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-grid (43 of 308) done in 346.62 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.348578849 OK ( 32.94 sec) CH3-BP-MO_NO_DIAG.inp -7.348578849 OK ( 12.00 sec) CH3-BP-CAUCHY.inp -7.348578849 OK ( 69.96 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244368 OK ( 20.91 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.5056052759 OK ( 11.42 sec) H2O-ADMMP-OPTX.inp -16.84585714 OK ( 14.00 sec) O2-triplet-ADMMS.inp -31.32005439 OK ( 42.25 sec) MD-1.inp -8.052122225 OK ( 68.37 sec) H2-geo-ALL.inp -1.155603004 OK ( 20.97 sec) MD-2-ALL.inp -8.053185719 OK ( 86.67 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-admm-gapw (44 of 308) done in 379.48 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/SIRIUS/regtest-1 Au.inp -147.2278956 OK ( 31.19 sec) Fe.inp -253.6686862 OK ( 21.39 sec) Fe_dos.inp -253.6686862 OK ( 28.49 sec) He-full-potential.inp -2.835108245 OK ( 37.67 sec) SrVO.inp -156.3871151 OK ( 121.82 sec) LiF.inp -36.65850592 OK ( 50.17 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/SIRIUS/regtest-1 (45 of 308) done in 290.72 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-stda-force-2 h2o_f09.inp -17.04837819 OK ( 20.63 sec) h2o_f10.inp -16.66860074 OK ( 44.90 sec) h2o_f10b.inp -17.00363265 OK ( 45.24 sec) h2o_f10c.inp -17.1129058 OK ( 55.35 sec) h2o_f11.inp -17.23630838 OK ( 40.65 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-stda-force-2 (46 of 308) done in 206.78 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.87501 OK ( 22.83 sec) Ne-LDA-e_range.inp 829.640328 OK ( 20.10 sec) H2O-B3LYP-full.inp 519.822873 OK ( 31.90 sec) H2O-B3LYP-full-restart.inp - OK ( 26.28 sec) CO-PBE0.inp 519.471902 OK ( 81.14 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 15.86 sec) H2O-32-ot_solver.inp 500.422869 OK ( 33.41 sec) Ne-pbc-truncated.inp 890.773794 OK ( 37.38 sec) Ne-pbc-truncated-tc_metric.inp 890.78082 OK ( 60.65 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 49.48 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 8.90 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 7.16 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 41.70 sec) CH3-PBE-uks.inp 265.243341 OK ( 43.45 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 36.39 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 9.89 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-xastdp (47 of 308) done in 526.53 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-stda-force-3 h2o_f18.inp -16.6686002 OK ( 53.35 sec) h2o_f19.inp -16.67209151 OK ( 32.25 sec) h2o_f20.inp -16.67215318 OK ( 19.98 sec) h2o_f21.inp -17.01262005 OK ( 12.02 sec) h2o_f22.inp -17.13162782 OK ( 68.29 sec) h2o_f23.inp -17.19069235 OK ( 59.70 sec) h2o_f24.inp -17.19751729 OK ( 30.23 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-stda-force-3 (48 of 308) done in 275.81 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-embed H2O_H2_pbe.inp -18.32163639 OK ( 16.77 sec) H2O_H2_pbe_mp2.inp -18.31785125 OK ( 37.48 sec) H2O_H2_pbe_rpa_restart.inp -18.36108568 OK ( 26.88 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521806 OK ( 51.51 sec) H_H_pbe_pbe0_triplet.inp -0.9402972347 OK ( 76.16 sec) H_H_pbe_pbe0_triplet_restart.inp -0.9402972346 OK ( 25.93 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185 OK ( 39.33 sec) H2O_H2_pbe_grid.inp -18.32462498 OK ( 50.77 sec) H_H_pbe_pbe0_triplet_grid.inp -0.9402882654 OK ( 22.87 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.9402882654 OK ( 14.57 sec) H_H_given_embed.inp -0.4908067895 OK ( 4.19 sec) H2O_H2_pbe_baerends_uks.inp -18.32467602 OK ( 23.24 sec) H2O_H2_pbe_FAB.inp -18.38265854 OK ( 70.48 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-embed (49 of 308) done in 460.17 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-stda-force h2o_f01.inp -17.04837835 OK ( 28.86 sec) h2o_f02.inp -17.10271326 OK ( 44.26 sec) h2o_f03.inp -17.00411158 OK ( 16.72 sec) h2o_f04.inp -17.04707452 OK ( 23.40 sec) h2o_f05.inp -17.24250916 OK ( 39.54 sec) h2o_f06.inp -17.24250916 OK ( 47.46 sec) h2o_f07.inp -17.23463663 OK ( 32.06 sec) h2o_f08a.inp -17.23033252 OK ( 40.62 sec) h2o_f08b.inp -17.2320736 OK ( 17.23 sec) CH2O_stda-xtb-s_virtual_shift.inp 0.0779158 OK ( 19.46 sec) water_xTB_virtual_shift.inp 0.236248 OK ( 57.11 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-stda-force (50 of 308) done in 366.72 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-tddfpt-force-2 h2o_f11.inp -17.08499354 OK ( 21.19 sec) h2o_f12.inp -17.23314438 OK ( 23.88 sec) h2o_f13.inp -17.21220473 OK ( 34.87 sec) h2o_f14.inp -17.07269323 OK ( 101.12 sec) h2o_f15.inp -17.18915023 OK ( 14.21 sec) h2o_f16.inp -17.18920547 OK ( 15.82 sec) h2o_f17.inp -17.20476266 OK ( 13.48 sec) h2o_f18.inp -16.70951382 OK ( 18.22 sec) h2o_f19.inp -17.21018149 OK ( 25.80 sec) h2o_f20.inp -17.18911874 OK ( 42.85 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-tddfpt-force-2 (51 of 308) done in 311.44 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/xTB/regtest-stda water_xTB.inp 0.126001 OK ( 18.72 sec) water_xTB_2.inp 0.186902 OK ( 63.59 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/xTB/regtest-stda (52 of 308) done in 82.31 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.97332797 OK ( 2.87 sec) H2O-elpa-redistribute-forced.inp -16.97332797 OK ( 48.24 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-elpa-2 (53 of 308) done in 51.11 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/xTB/regtest-3 NdF3.inp -16.3090402 OK ( 15.24 sec) h2o_rtp.inp -5.765490191 OK ( 19.50 sec) h2o_emd.inp -5.766832214 OK ( 75.28 sec) si8_wan.inp -14.36403407 OK ( 29.33 sec) si_kp.inp -14.75266668 OK ( 9.33 sec) tmol.inp -41.90853886 OK ( 18.57 sec) ch2o.inp -7.844565703 OK ( 13.25 sec) ch2o_print.inp -7.844565703 OK ( 17.79 sec) ch2o_cube.inp -7.844565703 OK ( 17.30 sec) ch2o_dens.inp -7.844565703 OK ( 11.62 sec) ch2o_loc.inp -13.55045388 OK ( 28.89 sec) ch2o_mos.inp -7.844565703 OK ( 19.82 sec) si_print.inp -14.75266668 OK ( 6.50 sec) si_band.inp -14.75266668 OK ( 10.09 sec) H2O-geo-pdos.inp -5.768724843 OK ( 5.45 sec) graphite-stm.inp -7.913521934 OK ( 10.66 sec) si_dos.inp -14.75266668 OK ( 12.80 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/xTB/regtest-3 (54 of 308) done in 321.42 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-debug-4 h2o_dip01.inp -0.150643971 OK ( 30.27 sec) h2o_dip02.inp 0.1490383186 OK ( 92.35 sec) h2o_dip03.inp 0.1490383203 OK ( 20.89 sec) h2o_dip04.inp 0.1278917241 OK ( 22.11 sec) h2o_dip05.inp 0.08046314084 OK ( 68.33 sec) h2o_dip06a.inp 0.09406754787 OK ( 9.02 sec) h2o_dip06.inp 0.1132629666 OK ( 21.37 sec) h2o_dip07.inp 0.1712863223 OK ( 35.64 sec) h2o_dip08.inp 0.150416155 OK ( 21.05 sec) h2o_dip09.inp 0.1010812667 OK ( 49.68 sec) h2o_dip10.inp 0.1506442669 OK ( 78.19 sec) h2o_dip11.inp 0.08046596943 OK ( 40.89 sec) h2o_dip11b.inp 0.1046783639 OK ( 38.97 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-debug-4 (55 of 308) done in 528.73 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/xTB/regtest-stda-force h2o_f12.inp -5.850528424 OK ( 26.43 sec) h2o_f13.inp -5.768600886 OK ( 29.79 sec) h2o_f14.inp -5.768600886 OK ( 56.66 sec) h2o_f18.inp -5.770374374 OK ( 22.01 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/xTB/regtest-stda-force (56 of 308) done in 134.89 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-tddfpt-force h2o_f01.inp -16.9707221 OK ( 20.80 sec) h2o_f02.inp -17.00582465 OK ( 77.97 sec) h2o_f03.inp -17.00548875 OK ( 17.96 sec) h2o_f04.inp -17.10679698 OK ( 17.63 sec) h2o_f05.inp -17.09136193 OK ( 57.01 sec) h2o_f06.inp -16.55487975 OK ( 34.48 sec) h2o_f07.inp -17.00806156 OK ( 29.82 sec) h2o_f08.inp -17.12526296 OK ( 14.52 sec) h2o_f09.inp -17.21975281 OK ( 35.84 sec) h2o_f10.inp -17.0295482 OK ( 65.73 sec) h2o_f10b.inp -17.08503047 OK ( 17.30 sec) h2o_tddfpt_newtonx.inp -17.2218132 OK ( 38.62 sec) h2o_statefollow.inp -17.23201552 OK ( 26.39 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-tddfpt-force (57 of 308) done in 454.07 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580811 OK ( 29.34 sec) He2-cdft-diag-1.inp -4.526329437 OK ( 12.56 sec) He2-cdft-diag-2.inp -4.526329531 OK ( 9.55 sec) He2-mixed-cdft-diag-1.inp 444.4931577 OK ( 37.18 sec) He2-mixed-cdft-diag-2.inp 0.1208649336 OK ( 8.58 sec) He2-mixed-cdft-diag-3.inp 444.4934713 OK ( 9.26 sec) He2-mixed-cdft-diag-5.inp 444.4934713 OK ( 10.28 sec) He2-mixed-cdft-diag-6.inp 34.27331399 OK ( 52.66 sec) He2-mixed-cdft-diag-7.inp 535.8698733 OK ( 6.08 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112 OK ( 26.28 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418 OK ( 51.98 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790122 OK ( 12.39 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821225 OK ( 19.53 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335 OK ( 29.01 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075 OK ( 37.88 sec) He2-cdft-alphabeta-diag-md-4.inp -4.04476455 OK ( 20.53 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537 OK ( 59.58 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-cdft-diag (58 of 308) done in 432.67 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-almo-strong atomic-water.inp -33.93945472 OK ( 22.83 sec) bn.inp -50.59995923 OK ( 28.14 sec) BNH2-sheet.inp -13.64184838 OK ( 32.70 sec) FH-chain.strong.inp -98.6388508 OK ( 75.06 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-almo-strong (59 of 308) done in 158.73 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-tddfpt-4 <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-tddfpt-4 (60 of 308) done in 0.00 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/xTB/regtest-2 H2O-field-gopt.inp -5.769609648 OK ( 25.26 sec) H2O-field-gopt-lsd.inp -5.769609701 OK ( 12.47 sec) H2O-field.inp - OK ( 38.65 sec) H2O-field-lsd.inp -5.769489861 OK ( 34.51 sec) HF-field.inp -5.628170441 OK ( 70.64 sec) HF-field-gopt.inp -5.663331797 OK ( 14.91 sec) HF-field-debug.inp - OK ( 74.23 sec) HF-dfilter-debug.inp - OK ( 9.71 sec) HF-dfield-gopt.inp -5.661139759 OK ( 13.75 sec) HF-dfield.inp -5.66099021 OK ( 11.02 sec) HF-dfield-debug.inp - OK ( 45.80 sec) HF-loc-field.inp -5.652863033 OK ( 23.18 sec) HF-loc-field-gopt.inp -5.670654664 OK ( 16.25 sec) HF-loc-field-debug.inp - OK ( 13.83 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/xTB/regtest-2 (61 of 308) done in 404.22 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/xTB/regtest-debug ch2o_t01.inp 1.089157505 OK ( 10.85 sec) ch2o_t02.inp 1.089157505 OK ( 7.89 sec) ch2o_t03.inp 1.145919821 OK ( 16.61 sec) ch2o_t04.inp 1.098296622 OK ( 38.51 sec) ch2o_t05.inp 22.68436521 OK ( 9.11 sec) ch2o_t06.inp 23.01178495 OK ( 8.96 sec) ch2o_t07.inp 0.9541018349 OK ( 21.54 sec) ch2o_t08.inp 0.963128389 OK ( 28.19 sec) ch3br_nonbond_2.inp -11.78062819 OK ( 15.56 sec) ch3br_nonbond.inp -11.78062802 OK ( 35.90 sec) ch3br_atprop_nonbond.inp -11.7811295 OK ( 93.52 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/xTB/regtest-debug (62 of 308) done in 286.65 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/xTB/regtest-1 ch2o.inp -7.844565703 OK ( 13.80 sec) ch2o_geo.inp -7.846529425 OK ( 14.50 sec) ch2o_lsd.inp -7.196501824 OK ( 28.65 sec) ch2o_smear.inp -7.196501824 OK ( 43.86 sec) tmol.inp -41.90853886 OK ( 11.23 sec) h2.inp -1.034582236 OK ( 92.04 sec) h2_kab.inp -0.9981670761 OK ( 80.28 sec) h2o-md.inp -185.148027 OK ( 26.04 sec) h2o_str.inp -5.76547341 OK ( 35.29 sec) h2o-atprop.inp -185.167049 OK ( 14.75 sec) h2o-atprop0.inp -187.4549931 OK ( 32.10 sec) si_geo.inp -14.55678349 OK ( 9.23 sec) si_kp.inp -14.75431717 OK ( 73.57 sec) h2o_dimer.inp -11.54506384 OK ( 12.57 sec) ghost.inp -1.034582219 OK ( 47.35 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/xTB/regtest-1 (63 of 308) done in 535.26 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-stda CH2O_none.inp 0.00245398 OK ( 53.02 sec) CH2O_s1.inp 0.00464871 OK ( 44.59 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-stda (64 of 308) done in 97.61 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.14121633 OK ( 24.28 sec) H2O-32-xtb-ls-2.inp -46.15067547 OK ( 95.19 sec) H2O-32-xtb-ls-3.inp -92.31598524 OK ( 64.74 sec) H2O-32-xtb-ls-4.inp -92.31598406 OK ( 15.32 sec) H2O-32-xtb-ls-5.inp -92.3159849 OK ( 6.26 sec) H2O-32-xtb-ls-6.inp -92.31598406 OK ( 8.35 sec) H2O-32-xtb-ls-7.inp -92.31598488 OK ( 10.24 sec) H2O-32-xtb-ls-8.inp -92.3159849 OK ( 45.43 sec) H2O-xtb-tc2-1.inp -92.31598418 OK ( 16.25 sec) H2O-xtb-tc2-2.inp -92.31598418 OK ( 31.73 sec) H2O-32-xtb-trs4.inp -46.1506755 OK ( 28.07 sec) H2O-32-xtb-trs4-dyn.inp -46.1506755 OK ( 36.70 sec) h2o_vib.inp 1465.66469 OK ( 15.50 sec) tmol.inp -41.90853886 OK ( 9.15 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/xTB/regtest-4 (65 of 308) done in 407.21 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-tddfpt-3 ch2o_t1.inp 0.181985 OK ( 65.31 sec) ch2o_t2.inp 0.243152 OK ( 12.83 sec) ch2o_t3.inp 0.182932 OK ( 89.26 sec) ch2o_t4.inp 0.241502 OK ( 14.31 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-tddfpt-3 (66 of 308) done in 181.72 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-mp2-stress H2O_stress_an.inp -0.5255529732 OK ( 12.73 sec) H2O_stress_numdiag_mme.inp 0.07715862517 OK ( 36.21 sec) H2_stress_num.inp -3.157087759 OK ( 14.26 sec) H2_stress_num_mme.inp -1.100039785 OK ( 19.95 sec) CH3_stress_an.inp 16.63903884 OK ( 12.53 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-mp2-stress (67 of 308) done in 95.68 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.189179 OK ( 27.84 sec) h2o_f22.inp -17.206662 OK ( 26.24 sec) h2o_f23.inp -16.7130546 OK ( 48.98 sec) h2o_f24.inp -17.20661694 OK ( 35.93 sec) h2o_f26.inp -16.75274791 OK ( 38.03 sec) h2o_f27.inp -16.75153366 OK ( 27.64 sec) h2o_f28.inp -16.73227374 OK ( 15.89 sec) h2o_f29.inp -17.20831565 OK ( 55.79 sec) h2o_f30.inp -17.20236904 OK ( 33.09 sec) h2o_f31.inp -17.21316686 OK ( 114.30 sec) h2o_f32.inp -17.20999702 OK ( 47.52 sec) h2o_f33.inp -16.75214782 OK ( 73.46 sec) h2o_f34.inp -16.75064754 OK ( 45.00 sec) h2o_f35.inp -16.75214782 OK ( 50.29 sec) h2o_f36.inp -16.73307348 OK ( 52.12 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-tddfpt-force-3 (68 of 308) done in 692.11 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/xTB/regtest-5 AdeThyvdW.inp -58.89501875 OK ( 68.86 sec) ice.inp -46.3184904 OK ( 19.56 sec) ice2.inp -46.30633641 OK ( 80.30 sec) Ru_geo.inp -7.012460115 OK ( 52.79 sec) ef_stress1.inp - OK ( 86.47 sec) ef_stress2.inp - OK ( 24.19 sec) ef_stress3.inp - OK ( 94.99 sec) ef_stress4.inp - OK ( 33.36 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/xTB/regtest-5 (69 of 308) done in 460.51 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-debug-5 h2o_dip12.inp 0.1975508922 OK ( 18.13 sec) h2o_dip13.inp 0.1490383186 OK ( 58.11 sec) h2o_dip13b.inp 0.1516718317 OK ( 11.69 sec) h2o_dip13c.inp 0.1686271947 OK ( 40.68 sec) h2o_dip14.inp 0.8157458233 OK ( 17.66 sec) h2o_dip15.inp 0.176997002 OK ( 35.37 sec) h2o_dip15b.inp 0.1532607084 OK ( 19.89 sec) h2o_dip16.inp 0.1571280934 OK ( 7.20 sec) h2o_dip16b.inp 0.131279651 OK ( 56.24 sec) h2o_dip17.inp 0.1057790503 OK ( 56.33 sec) h2o_dip18.inp 0.164232839 OK ( 9.58 sec) h2o_dip19.inp 0.1320112226 OK ( 13.97 sec) h2o_dip20.inp 0.2606203972 OK ( 15.98 sec) h2o_dip21.inp 0.176823912 OK ( 7.49 sec) h2o_dip22.inp 0.1352091642 OK ( 25.31 sec) h2o_dip23.inp 0.2926687791 OK ( 18.20 sec) h2o_dip24.inp 0.143415373 OK ( 85.14 sec) h2o_dip25.inp 0.1490383186 OK ( 14.47 sec) h2o_dip26.inp 0.8571829439 OK ( 21.25 sec) h2o_dip27.inp 0.8535842331 OK ( 19.95 sec) h2o_dip28.inp 0.8448106301 OK ( 18.75 sec) h2o_dip32.inp 0.7482232582 OK ( 15.88 sec) h2o_dip35.inp 0.1596237222 OK ( 65.13 sec) h2o_dip36.inp 0.1596241698 OK ( 13.67 sec) h2o_dip37.inp 0.1458421425 OK ( 81.61 sec) h2o_dip38.inp -0.1560874022 OK ( 56.54 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-debug-5 (70 of 308) done in 804.21 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.80635 OK ( 118.73 sec) ch2o_pbe_rks_t_tddfpt.inp 3.06218 OK ( 23.84 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.96469 OK ( 19.86 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.14507 OK ( 71.84 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.8644 OK ( 14.65 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86539 OK ( 16.71 sec) no_pbe_uks_d_tddfpt.inp 0.18686 OK ( 63.23 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-tddfpt-2 (71 of 308) done in 328.87 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.14569122 OK ( 38.10 sec) RI_RPA_H2O_overlap_metric.inp -17.14553885 OK ( 18.64 sec) RI_RPA_CH3.inp -7.415612316 OK ( 18.43 sec) RI_RPA_H2O_SYRK.inp -17.14569122 OK ( 30.25 sec) RI_RPA_minimax_H_atom.inp -0.5101229015 OK ( 9.13 sec) RI_RPA_H2O_minimax.inp -17.14569126 OK ( 51.15 sec) RI_RPA_H2O_PBE0.inp -17.12286363 OK ( 22.65 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.12521782 OK ( 29.36 sec) RI_RPA_H2O_Obara_Saika.inp -17.16020446 OK ( 10.29 sec) RI_RPA_H2O_svd.inp -17.14569122 OK ( 56.33 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.14553012 OK ( 22.00 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ri-rpa (72 of 308) done in 306.33 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-cdft-5 He2H-noconstraint.inp -5.883355211 OK ( 39.98 sec) He2H-cdft-state-1a.inp 1.594524947 OK ( 8.88 sec) He2H-cdft-state-1b.inp 0.5152357833 OK ( 66.53 sec) He2H-cdft-state-2a.inp 1.994632274 OK ( 223.30 sec) He2H-cdft-state-2b.inp 1.852668459 OK ( 21.45 sec) He2H-mixed-cdft-1.inp -6.848137196 OK ( 34.89 sec) He2H-mixed-cdft-2.inp -7.90368524 OK ( 62.36 sec) He2H-mixed-cdft-3.inp -5.780093247 OK ( 33.84 sec) He2H-mixed-cdft-4.inp -6.736747338 OK ( 43.09 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-cdft-5 (73 of 308) done in 534.32 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/Pimd/regtest-1 h2o_pint_fist_nose.inp 0.01072113287 OK ( 12.67 sec) h2o_pint_fist_nose_restart.inp 0.01072368584 OK ( 6.57 sec) h2o_pint_qs_nve.inp -17.13740405 OK ( 13.65 sec) h2o_pint_qs_nose.inp -17.12953708 OK ( 69.29 sec) h2o_pint_qs_nose_restart.inp -17.12953688 OK ( 15.17 sec) h2o_pint_exact_harm.inp 0.00285427771 OK ( 22.41 sec) h2o_pint_rpmd.inp 0.01150348773 OK ( 19.34 sec) h2o_pint_constraints_nose.inp 0.009752748812 OK ( 18.92 sec) h2o_pint_constraints_exact.inp 0.002812781208 OK ( 31.84 sec) h2o_pint_beadwise_constraints_exact.inp 0.002656664555 OK ( 6.65 sec) he32_only.inp -2.141557593e-05 OK ( 43.95 sec) he32_only_restart.inp -1.437723666e-05 OK ( 67.96 sec) water-in-helium.inp 0.001071754682 OK ( 44.94 sec) water-in-helium-restart.inp 0.001071612015 OK ( 49.11 sec) water-in-helium-lastforce.inp 0.001070816683 OK ( 45.09 sec) h2o_cmd_nose.inp 0.02504992648 OK ( 22.12 sec) h2o_cmd_pile.inp 0.006724687766 OK ( 28.10 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/Pimd/regtest-1 (74 of 308) done in 517.77 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/DFTB/regtest-scc-2 base1.inp -4.08611633 OK ( 13.14 sec) base2.inp -4.086116302 OK ( 23.05 sec) base3.inp -4.085197156 OK ( 64.61 sec) str1.inp -4.086129009 OK ( 18.08 sec) str2.inp -32.67544574 OK ( 59.15 sec) str3.inp -4.085215506 OK ( 48.17 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/DFTB/regtest-scc-2 (75 of 308) done in 226.20 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-p-efield H2O-field-gopt.inp -16.82099421 OK ( 6.46 sec) H2O-field-gopt-lsd.inp -16.84348813 OK ( 81.94 sec) H2O-field.inp -15.9032015 OK ( 27.01 sec) H2O-field-lsd.inp -15.92914916 OK ( 10.38 sec) HF-field.inp -24.70767796 OK ( 35.85 sec) HF-field-gopt.inp -24.70292863 OK ( 20.94 sec) HF-field-debug.inp - OK ( 70.10 sec) HF-dfilter-debug.inp - OK ( 20.89 sec) HF-dfield-gopt.inp -24.70417206 OK ( 23.72 sec) HF-dfield.inp -24.7040434 OK ( 12.15 sec) HF-dfield-debug.inp - OK ( 63.63 sec) HF-loc-field.inp -24.70412191 OK ( 38.50 sec) HF-loc-field-gopt.inp -24.72100063 OK ( 32.01 sec) HF-loc-field-debug.inp - OK ( 55.64 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-p-efield (76 of 308) done in 499.22 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/Pimd/regtest-2 water-micro-helium.inp 0.001071348962 OK ( 50.30 sec) water-micro-helium-therminit.inp 0.001071374994 OK ( 31.43 sec) w512_pint_nose.inp 9.578071153 OK ( 22.99 sec) w512_pint_gle.inp -3.5646497 OK ( 14.31 sec) w512_pint_pile.inp 3.107998057 OK ( 13.63 sec) w512_pint_piglet.inp 218.9911465 OK ( 67.82 sec) w512_pint_qtb_fp0.inp 3.109715263 OK ( 137.15 sec) w512_pint_qtb_fp1.inp 3.110270402 OK ( 37.77 sec) w512_pint_qtb_fp1-1.restart 3.15487592 OK ( 59.04 sec) centroid_velocity_init.inp 0.3299975199 OK ( 25.35 sec) he32_density.inp -2.141557593e-05 OK ( 10.34 sec) he32_only_worm.inp 0.0003284803258 OK ( 52.03 sec) he32_only_worm_restart.inp 0.0003105689382 OK ( 31.91 sec) water-in-helium-worm.inp -0.0004243530344 OK ( 16.83 sec) water-in-helium-striding.inp 0.09214963489 OK ( 29.99 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/Pimd/regtest-2 (77 of 308) done in 600.89 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-rel h2o-1.inp -75.93975428 OK ( 8.07 sec) h2o-2.inp -75.93978939 OK ( 16.32 sec) h2o-3.inp -75.94409355 OK ( 17.65 sec) h2o-4.inp -75.95928404 OK ( 77.87 sec) h2o-5.inp -75.51398967 OK ( 42.11 sec) Hg_rel.inp -19596.66536 OK ( 19.61 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-rel (78 of 308) done in 181.62 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ec-force N2_t01.inp -19.81197882 OK ( 33.91 sec) N2_t02.inp -19.81193992 OK ( 20.42 sec) N2_t03.inp -19.81193992 OK ( 68.91 sec) N2_t04.inp -19.91950765 OK ( 7.52 sec) N2_t05.inp -19.45601327 OK ( 11.34 sec) N2_t06.inp -19.89228099 OK ( 52.64 sec) N2_t07.inp -19.44508293 OK ( 8.34 sec) N2_t08.inp -19.54242231 OK ( 9.50 sec) N2_t08b.inp -19.54242225 OK ( 9.10 sec) N2_t09.inp -19.52266036 OK ( 36.53 sec) N2_t10.inp -19.10767136 OK ( 35.04 sec) N2_t11.inp -19.87201569 OK ( 29.11 sec) N2_t12.inp -19.87215956 OK ( 63.89 sec) N2_t13.inp -19.87400375 OK ( 49.80 sec) N2_t14.inp -19.87377227 OK ( 15.89 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ec-force (79 of 308) done in 451.95 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 23.65 sec) hcn_ts_r.inp 0.0841824082 OK ( 14.48 sec) hcn_ts_kdimer.inp -0.000664845 OK ( 40.15 sec) hcn_ts_fix_e.inp -0.0641024013 OK ( 16.71 sec) hcn_ts_fix_x.inp 1.22 OK ( 14.40 sec) hcn_ts_fix_y.inp -0.0003 OK ( 16.55 sec) hcn_ts_fix_z.inp - OK ( 47.81 sec) hcn_md.inp -16.50121472 OK ( 34.25 sec) hcn_meta_coord.inp -16.65113632 OK ( 13.71 sec) hcn_meta_chaincoord.inp -16.64019903 OK ( 25.39 sec) hcn_meta_chaincoord_kind.inp -16.64019903 OK ( 14.76 sec) H2O_meta_pop.inp -17.15519747 OK ( 12.98 sec) H2O_meta_langevin.inp -17.16840579 OK ( 27.86 sec) Au13ico_mtd.inp -433.3235579 OK ( 20.98 sec) Au12_rmsd_AB_mtd.inp -397.7948188 OK ( 28.90 sec) Au12_rmsd_A_mtd.inp -397.7760692 OK ( 33.79 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-gpw-2-3 (80 of 308) done in 386.36 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-kg H2_MD.inp -3.154884548 OK ( 29.58 sec) H2_MD-2.inp -3.154887179 OK ( 12.72 sec) H2_MD-3.inp -2.128219412 OK ( 34.78 sec) H2-libxc.inp -3.045353064 OK ( 38.61 sec) H2-libxc-ot.inp -3.045353064 OK ( 44.47 sec) H2-libxc-diag.inp -3.045353064 OK ( 10.37 sec) geo-phase-1.inp -2.229629661 OK ( 21.68 sec) geo-phase-2.inp - OK ( 16.80 sec) H2_KG-1.inp -3.085715087 OK ( 16.39 sec) H2_KG-2.inp -3.226998207 OK ( 22.77 sec) H2_H2O-xcLC.inp -18.14382555 OK ( 41.10 sec) H2_H2O-xcLLP.inp -18.14353497 OK ( 47.98 sec) H2_H2O-xcPW86.inp -18.14304334 OK ( 16.87 sec) H2_H2O-xcPW91.inp -18.14266822 OK ( 11.15 sec) H2_H2O-xcT92.inp -18.14372464 OK ( 14.88 sec) H2_H2O_ks.inp -18.13022962 OK ( 60.48 sec) H2_H2O_lsks.inp -18.13022586 OK ( 11.59 sec) H2-none.inp -3.359680072 OK ( 7.46 sec) H2_H2O-vdW.inp -18.14900339 OK ( 6.69 sec) H2_H2O-lri.inp 0.00011458 OK ( 22.07 sec) H2_H2O-kglri.inp -18.31574305 OK ( 43.95 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-kg (81 of 308) done in 532.40 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -663.3972841 OK ( 61.15 sec) tyrosine_NVT.inp -481.7160599 OK ( 17.85 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QMMM/SE/regtest-force-mixing (82 of 308) done in 79.00 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 8.80 sec) H2O_pao_exp.inp -17.20270083 OK ( 16.67 sec) H2O_pao_fock.inp -17.20270081 OK ( 41.62 sec) H2O_pao_rotinv.inp -17.20269213 OK ( 85.86 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 51.20 sec) H2O_pao_gth.inp -17.20268475 OK ( 71.85 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 111.50 sec) H2O_pao_exp_cluster_sp.inp -17.20270096 OK ( 16.53 sec) H2O_pao_exp_sp.inp -17.20270041 OK ( 93.59 sec) H2O_pao_exp_cluster_MD.inp -17.20257874 OK ( 38.97 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 41.93 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 16.02 sec) H2O_pao_rotinv_hybrid.inp -17.20269407 OK ( 32.64 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 7.61 sec) H2O_ref2.inp -17.20282238 OK ( 15.00 sec) H2O_pao_rotinv_restart.inp -17.20281135 OK ( 46.61 sec) H2O_pao_check_grad.inp - OK ( 27.85 sec) H2O_pao_mixing.inp -17.20469795 OK ( 18.71 sec) H2O_pao_minimal.inp -17.14003123 OK ( 6.60 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-pao-2 (83 of 308) done in 749.57 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.517980839 OK ( 26.48 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.517980835 OK ( 44.17 sec) H2O-ADMMP-OPTX.inp -16.85527517 OK ( 31.95 sec) H2O-ADMMS.inp -16.85334184 OK ( 38.40 sec) H2O-ADMMQ_debug_forces.inp -16.86300164 OK ( 57.89 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183 OK ( 60.75 sec) O2-triplett-ADMMS.inp -31.21968911 OK ( 13.02 sec) H2O-ADMMS-OPTX.inp -16.85655784 OK ( 14.48 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-admm-qps (84 of 308) done in 287.14 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.13238101 OK ( 7.20 sec) H2_H2O_ec.inp -18.46410863 OK ( 11.77 sec) H2_H2O_ecprim.inp -18.40710254 OK ( 91.60 sec) 2H2O_ecmao.inp -34.08389017 OK ( 13.19 sec) 2H2O_ecmao2.inp -34.44371149 OK ( 89.47 sec) HF_ec_dipole.inp -24.89170604 OK ( 40.15 sec) HF_ec_voronoi.inp -24.89170604 OK ( 16.81 sec) HF2_ec_voronoi.inp -49.78971617 OK ( 14.79 sec) HF_ec_field.inp -24.8908706 OK ( 38.46 sec) H2O_ec_trs4.inp -17.29685308 OK ( 4.38 sec) N2_ec_tc2.inp -19.81476214 OK ( 31.46 sec) H2O_ec_sign.inp -17.29685381 OK ( 15.49 sec) H2O_ec_otdiag_gs.inp -17.21553387 OK ( 16.16 sec) H2O_ec_otdiag_atomic.inp -17.26295379 OK ( 21.12 sec) N2_ec.inp -19.90884525 OK ( 23.71 sec) H2O_ec.inp -17.26295379 OK ( 56.01 sec) H2_H2O_KSKGeH_AO_grad.inp 0.0199131 OK ( 32.99 sec) H2_H2O_KSKGeH_MO_grad.inp 0.02066929 OK ( 27.70 sec) H2_H2O_LSKGaH_AO_grad.inp 0.24253827 OK ( 14.17 sec) H2_H2O_LSKGaH_MO_grad.inp 0.24256217 OK ( 4.92 sec) H2_H2O_KSKGeH_AO_an.inp 195.0429851 OK ( 25.60 sec) H2_H2O_KSKGeH_MO_an.inp -0.906100772 OK ( 43.21 sec) H2_H2O_LSKGaH_AO_an.inp 149.0079965 OK ( 12.71 sec) H2_H2O_LSKGaH_MO_an.inp 149.1078341 OK ( 8.70 sec) H2O_KSH_MO_an.inp 45.01181373 OK ( 4.46 sec) H2O_KSH_AO_numdiag.inp -2.418497821 OK ( 12.03 sec) N2_ec-hfx.inp -19.81584357 OK ( 5.95 sec) N2_ec-hfx-admm.inp -19.8434175 OK ( 43.61 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ec (85 of 308) done in 727.80 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-hfx H2O-hfx-1.inp -75.88215405 OK ( 23.39 sec) H2O-hfx-2.inp -75.88215405 OK ( 17.05 sec) H2O-hfx-3.inp -75.90339016 OK ( 23.05 sec) CH-hfx-md.inp -38.26470346 OK ( 10.51 sec) CH-hfx-md-2.inp -38.26470346 OK ( 38.78 sec) H2O_pw.inp -3.720418863 OK ( 15.65 sec) H2O_pw_a.inp -3.727011471 OK ( 26.45 sec) H2O_pw_b.inp -1.904670647 OK ( 23.50 sec) 4H2O-disk.inp -301.756107 OK ( 6.74 sec) 4H2O-mix-disk-ram.inp -301.756107 OK ( 9.89 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.756107 OK ( 20.34 sec) H2O-hfx-emd.inp -16.87592804 OK ( 21.47 sec) H2O-hfx-emd-restart.inp -16.87592804 OK ( 77.86 sec) H2O-hfx-emd-ngs.inp -15.41490258 OK ( 57.61 sec) H2O-hfx-atprop.inp -16.95511513 OK ( 42.97 sec) H2O-hfx-ls-emd.inp -16.83980279 OK ( 35.24 sec) H2O-hfx-ls-rtp.inp -16.83980778 OK ( 19.19 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778 OK ( 21.05 sec) H2O-hfx-ls-emd-bch.inp -16.8398024 OK ( 17.45 sec) H2O-hfx-ls-emd-ngs.inp -16.74965229 OK ( 18.96 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-hfx (86 of 308) done in 527.15 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802 OK ( 44.94 sec) Ar_mixed_planar.inp -21.07446762 OK ( 16.78 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642934 OK ( 23.15 sec) Ar_spatial_dep_dielec.inp -33.08869361 OK ( 12.70 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806 OK ( 21.96 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ps-implicit-1-3 (87 of 308) done in 119.52 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866 OK ( 34.36 sec) H2O-ls-emd-ewindow.inp 0.05293807928 OK ( 44.10 sec) H2O-ls-emd-ngs.inp -17.0255072 OK ( 9.65 sec) H2O-ls-rtp-bch.inp -17.08907707 OK ( 22.19 sec) H2O-ls-rtp.inp -17.08907733 OK ( 54.33 sec) H2O-ls-rtp-scf-restart.inp -17.08907733 OK ( 43.79 sec) H2O-ls-emd-scf-restart.inp -17.08906866 OK ( 10.72 sec) H2O-ls-emd-mcweeny.inp -17.08906866 OK ( 33.09 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987 OK ( 7.44 sec) emd-KG.inp -18.11820169 OK ( 15.99 sec) H2plus-ls-rtp.inp -0.5280970645 OK ( 10.71 sec) H2plus-ls-rtp2.inp -0.536241617 OK ( 20.76 sec) H2O-ls-emd-mixing.inp -17.08894043 OK ( 35.43 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372557 OK ( 60.18 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ls-rtp (88 of 308) done in 402.73 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324627 OK ( 30.90 sec) H2O_mixed_periodic_planar.inp -17.23057684 OK ( 104.72 sec) H2O_spatial_rho_dep_dielec.inp -17.2244645 OK ( 42.77 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ps-implicit-2-2 (89 of 308) done in 178.38 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-mp2-grad H2O_grad_mme.inp -16.76697307 OK ( 25.89 sec) H2O_grad_gpw.inp -16.99004949 OK ( 14.40 sec) HF_dipole.inp -24.66045466 OK ( 13.39 sec) H2_H2_no_freeHFX.inp -2.307710999 OK ( 9.37 sec) O2_dyn.inp -31.51914825 OK ( 50.30 sec) O2_dyn_mme.inp 0.50585576 OK ( 24.61 sec) CH_dyn_screen.inp -5.700357992 OK ( 37.66 sec) MOM_MP2_geoopt.inp -13.96987381 OK ( 27.59 sec) H2O_MD_mme.inp -17.0568076 OK ( 19.57 sec) H2_MP2_debug.inp -1.146241032 OK ( 22.05 sec) H2O_grad_ri-hfx.inp -16.76437041 OK ( 50.01 sec) O2_dyn_ri-hfx.inp -31.51851136 OK ( 19.35 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-mp2-grad (90 of 308) done in 314.19 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756106 OK ( 26.56 sec) H2plus2_implicit_md.inp -0.4805707795 OK ( 28.92 sec) Hplus_dbl_cstr_md.inp -0.2405568842 OK ( 45.21 sec) H2O_dbl_cstr_otcg.inp -17.21985838 OK ( 28.61 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ps-implicit-2-1 (91 of 308) done in 129.30 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-plus_u H2O-rks-diag.inp 0.008103881426 OK ( 51.53 sec) H2O-rks-otcg.inp 0.008104246208 OK ( 44.51 sec) H2O-uks-diag.inp 0.007082609769 OK ( 43.16 sec) H2O-uks-otcg.inp 0.007082567454 OK ( 13.73 sec) H2O-rks-diag-mulliken.inp 0.0401646103 OK ( 15.39 sec) H2O-rks-otcg-mulliken.inp 0.04016161494 OK ( 13.37 sec) H2O-uks-diag-mulliken.inp 0.04340509184 OK ( 32.87 sec) H2O-uks-otcg-mulliken.inp 0.04340807378 OK ( 32.39 sec) H2O-rks-diag-lowdin.inp 0.07674874415 OK ( 19.89 sec) H2O-rks-otcg-lowdin.inp 0.07674870925 OK ( 20.90 sec) H2O-uks-diag-lowdin.inp 0.08364867485 OK ( 10.82 sec) H2O-uks-otcg-lowdin.inp 0.08365011953 OK ( 16.60 sec) H2O-rks-u_ramping.inp 0.04016157904 OK ( 12.82 sec) H2O-uks-u_ramping.inp 0.04016672562 OK ( 21.26 sec) H2O-rks-u_ramping_reset.inp 0.04016030369 OK ( 12.82 sec) H2O-uks-u_ramping_reset.inp 0.04016518519 OK ( 20.84 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-plus_u (92 of 308) done in 382.90 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 30.51 sec) si8_broy_stm.inp -30.92831595 OK ( 19.55 sec) si8_broy_wc.inp 1902.346648 OK ( 7.88 sec) si8_broy_wc_crazy.inp 149.4749286 OK ( 11.26 sec) si8_broy_wc_crazy_ene.inp 154.1072049 OK ( 10.90 sec) si8_broy_dav_t300.inp -30.97124289 OK ( 16.64 sec) si8_broy_dav_t300_r.inp -31.06536105 OK ( 13.30 sec) si8_broy_dav_t5000_r.inp -31.15851464 OK ( 31.09 sec) si8_broy_dav_t300_lsd.inp -30.97300207 OK ( 7.92 sec) si8_broy_std_md.inp -31.06548771 OK ( 24.26 sec) si8_broy_dav_md.inp -31.07283551 OK ( 24.33 sec) si8_broy_davsparse_md.inp -31.06607603 OK ( 13.59 sec) si8_broy_ch.inp -30.95911274 OK ( 32.16 sec) mao_1.inp -34.30168602 OK ( 74.18 sec) mao_2.inp -34.30168602 OK ( 12.84 sec) mao_3.inp -34.30168602 OK ( 28.17 sec) mao_4.inp -16.76483187 OK ( 27.97 sec) mao_5.inp -17.15424637 OK ( 14.75 sec) local_energy.inp -34.30165996 OK ( 36.89 sec) local_stress.inp -31.06560243 OK ( 16.26 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-gpw-8 (93 of 308) done in 454.45 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-pao-1 H2_ref.inp -1.160920967 OK ( 16.84 sec) H2_pao_exp.inp -1.16092089 OK ( 22.44 sec) H2_pao_fock.inp -1.160920879 OK ( 36.32 sec) H2_pao_rotinv.inp -1.160920882 OK ( 48.89 sec) H2_pao_gth.inp -1.160920854 OK ( 26.09 sec) H2_pao_MD.inp -1.160856221 OK ( 36.98 sec) H2_pao_exp_checkgrad.inp - OK ( 8.80 sec) H2_pao_fock_checkgrad.inp - OK ( 15.66 sec) H2_pao_rotinv_checkgrad.inp - OK ( 17.51 sec) H2_pao_gth_checkgrad.inp - OK ( 25.76 sec) H2_pao_fock_checkforces.inp - OK ( 15.41 sec) H2_pao_rotinv_checkforces.inp - OK ( 9.25 sec) H2O_hybrid_ML.inp -17.18737892 OK ( 11.40 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-pao-1 (94 of 308) done in 291.34 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/ATOM/regtest-pseudo C-HF-q4.inp 7.454122717 OK ( 176.39 sec) C-HF-q4-semi.inp 7.453233015 OK ( 18.49 sec) C-rsPBE-q4-semi.inp 7.373875906 OK ( 32.94 sec) C-rsPBE-q4-num.inp 7.373875932 OK ( 28.37 sec) C-rsPBE-q4-num-herm.inp 7.373876087 OK ( 16.23 sec) H-B3LYP-q1.inp 2.542863002 OK ( 59.24 sec) O-B97-q6.inp 30.48191879 OK ( 19.00 sec) O-PBE0-q6.inp 2038.860308 OK ( 19.55 sec) O_KG.inp 0.09385716531 OK ( 63.06 sec) C_nlcc_1.inp -6.84135038 OK ( 10.22 sec) C_nlcc_2.inp -6.886838337 OK ( 4.98 sec) C_nlcc_3.inp 21.52324498 OK ( 13.80 sec) C_nlcc_4.inp 1463.251477 OK ( 20.71 sec) upf1.inp -5.352864658 OK ( 17.08 sec) upf2.inp -5.36388612 OK ( 58.08 sec) ecp1.inp -5.362932802 OK ( 18.09 sec) ecp2.inp -5.362932802 OK ( 17.54 sec) ecp3.inp -14.88276637 OK ( 9.26 sec) C_basis1.inp -37.74772165 OK ( 6.40 sec) C_basis2.inp -37.72883537 OK ( 10.48 sec) C_basis3.inp -13.92378274 OK ( 46.47 sec) C_grb.inp -5.360945665 OK ( 10.82 sec) C_grb2.inp -5.360945665 OK ( 39.90 sec) Li_NLCC.inp 0.5527955347 OK ( 18.40 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/ATOM/regtest-pseudo (95 of 308) done in 735.51 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408423 OK ( 46.47 sec) wfn_mix_1.inp -16.04727679 OK ( 49.54 sec) wfn_mix_2.inp -17.19408423 OK ( 26.42 sec) wfn_mix_loc-0.inp -17.18852592 OK ( 44.82 sec) wfn_mix_loc-1.inp -16.86459884 OK ( 8.89 sec) wfn_mix_loc_mark-0.inp -17.18852592 OK ( 15.64 sec) wfn_mix_loc_mark-1.inp -16.75084005 OK ( 16.20 sec) H2O_excit_emd.inp -16.6780673 OK ( 26.16 sec) H2O-delta-01.inp -16.81088193 OK ( 13.17 sec) H2O-delta-02.inp -17.17819891 OK ( 46.58 sec) H2O-delta-03.inp -16.81088186 OK ( 20.74 sec) H2O-delta-04.inp -17.17819855 OK ( 35.78 sec) H2O_added_mos_emd.inp -17.16616426 OK ( 33.51 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-rtp-3 (96 of 308) done in 383.92 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 681.049 OK ( 10.15 sec) O2-UKS-NMR-2.inp 681.487 OK ( 14.16 sec) O2-UKS-NMR-3.inp 681.339 OK ( 19.07 sec) O2-UKS-NMR-4.inp 714.209 OK ( 9.75 sec) O2-UKS-NMR-5.inp 681.439 OK ( 12.06 sec) O2-UKS-NMR-6.inp 681.472 OK ( 22.24 sec) O2-UKS-NMR-7.inp 681.529 OK ( 19.91 sec) O2-UKS-NMR-8.inp 681.487 OK ( 23.90 sec) O2-UKS-NMR-9.inp 681.337 OK ( 12.04 sec) O2-UKS-NMR-10.inp 681.084 OK ( 14.18 sec) O2-UKS-NMR-11.inp 681.551 OK ( 16.98 sec) O2-UKS-NMR-12.inp 683.008 OK ( 24.16 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-nmr-uks-1 (97 of 308) done in 198.59 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/DFTB/regtest-scc ch2o-1.inp -5.762509627 OK ( 12.32 sec) ch2o-2.inp -5.750873689 OK ( 42.96 sec) ch2o-3.inp -5.754630608 OK ( 3.19 sec) H+.inp 0.2349995295 OK ( 16.10 sec) ch2o-4.inp -5.750873698 OK ( 5.57 sec) ch2o-5.inp -5.754630634 OK ( 25.78 sec) ch2o.inp -5.750873918 OK ( 26.34 sec) ch2o-r.inp -5.750873918 OK ( 34.25 sec) ch2o-p.inp -5.750873918 OK ( 15.84 sec) co.inp -5.049808951 OK ( 20.28 sec) h2o-1.inp -130.5570116 OK ( 19.34 sec) h2o-2.inp -130.5467146 OK ( 6.04 sec) h2o-3.inp -130.5313545 OK ( 7.47 sec) h2o-4.inp -130.557012 OK ( 36.56 sec) h2o.inp -130.4137813 OK ( 11.32 sec) h2o_hb_corr.inp -12.22019538 OK ( 12.04 sec) ch2o-ot1.inp -5.758177607 OK ( 34.76 sec) ch2o-ot2.inp -5.603009758 OK ( 52.59 sec) ch2o-ot3.inp -5.742387139 OK ( 8.35 sec) ch2o-ot4.inp -5.714822833 OK ( 26.29 sec) ch2o-ot6.inp -5.725190226 OK ( 22.38 sec) h2o-5.inp -130.5570116 OK ( 22.40 sec) test-lsd.inp -5.758787025 OK ( 6.98 sec) fa_atprop.inp -5.754630732 OK ( 9.92 sec) fa2_atprop.inp -5.750873918 OK ( 15.30 sec) h2o_atprop.inp -130.5560941 OK ( 32.27 sec) h2o_md.inp -130.4351152 OK ( 39.54 sec) h2o_emd.inp -4.065227542 OK ( 43.15 sec) h2o_rtp.inp -4.065528557 OK ( 18.06 sec) c2h2_emd_mix.inp -3.915844413 OK ( 23.62 sec) h2o_hb_corr_1.inp -12.22019538 OK ( 48.54 sec) h2o_hb_corr_2.inp -12.22963139 OK ( 43.01 sec) h2o_disp1.inp -130.4137813 OK ( 19.89 sec) h2o_disp2.inp -130.7583561 OK ( 29.91 sec) h2o_disp3.inp -130.7654298 OK ( 23.02 sec) h2o-6.inp -131.2533725 OK ( 33.31 sec) h2o-7.inp -131.2653676 OK ( 18.03 sec) h2o-atprop1.inp -130.7776363 OK ( 24.04 sec) h2o-atprop2.inp -131.6809955 OK ( 18.81 sec) h2o-atprop3.inp -131.3346589 OK ( 18.10 sec) c_kp1.inp -13.76936383 OK ( 36.93 sec) c_kp2.inp -13.76786044 OK ( 15.81 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/DFTB/regtest-scc (98 of 308) done in 980.41 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.14569122 OK ( 39.94 sec) RI_RPA_H2O_overlap_metric.inp -17.14553885 OK ( 20.51 sec) RI_RPA_CH3.inp -7.415612316 OK ( 14.05 sec) RI_RPA_H2O_SYRK.inp -17.14569114 OK ( 38.99 sec) RI_RPA_minimax_H_atom.inp -0.5101229015 OK ( 26.50 sec) RI_RPA_H2O_minimax.inp -17.14569126 OK ( 21.52 sec) RI_RPA_H2O_PBE0.inp -17.12286363 OK ( 27.49 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.12521782 OK ( 25.56 sec) RI_RPA_H2O_Obara_Saika.inp -17.16020446 OK ( 9.20 sec) RI_RPA_H2O_svd.inp -17.14569122 OK ( 20.10 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.14553012 OK ( 23.63 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ri-rpa (99 of 308) done in 267.49 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035427 OK ( 8.97 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251 OK ( 35.83 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833 OK ( 10.00 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251 OK ( 24.85 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035427 OK ( 10.48 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446 OK ( 14.99 sec) H2O-hybrid-cam-lda0.inp -76.47215215 OK ( 8.45 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833 OK ( 21.98 sec) H2O-tpssx_libxc.inp -33.88300963 OK ( 10.83 sec) diamond_br89_libxc_uks.inp -11.06630465 OK ( 15.24 sec) diamond_br89_libxc.inp -11.06581271 OK ( 20.74 sec) H2O-tpss_lsd.inp -34.34060246 OK ( 11.62 sec) H2O-hybrid-wb97x2lp-libxc.inp -16.8994937 OK ( 17.80 sec) H2O-hybrid-wb97x2tqz-libxc.inp -16.91942375 OK ( 15.12 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-libxc (100 of 308) done in 226.89 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-gpw-4 H2O-5.inp -17.14546536 OK ( 12.73 sec) H2O-6.inp -17.14603642 OK ( 67.91 sec) H2-geo-1.inp -0.5853180852 OK ( 6.67 sec) H2-geo-2.inp -1.123652437 OK ( 14.62 sec) H2-geo-3.inp -1.123645498 OK ( 7.92 sec) H2-geo-4.inp -1.091085736 OK ( 15.28 sec) H2-geo-5.inp -1.151548651 OK ( 48.83 sec) Cu.inp -64.51883503 OK ( 25.88 sec) H2O-debug-1.inp -8.120845918 OK ( 29.32 sec) H2O-debug-2.inp -16.00183627 OK ( 13.92 sec) H2O-debug-3.inp -15.74262975 OK ( 18.31 sec) H2O-debug-4.inp -15.74262975 OK ( 136.96 sec) H2O-debug-5.inp -0.5351298661 OK ( 36.38 sec) H2O-debug-6.inp -0.5351259941 OK ( 28.62 sec) H2O-debug-7.inp -34.0112205 OK ( 35.08 sec) C2H4-meta.inp -14.34735861 OK ( 20.25 sec) test-pdb.inp -115.7799696 OK ( 22.09 sec) H2O+SC.inp - OK ( 19.13 sec) spin_restraint.inp -4.638688025 OK ( 16.66 sec) H2O-meta_g.inp -17.16168354 OK ( 17.00 sec) H2O-meta_hydro.inp -77.65379786 OK ( 38.35 sec) H2O-7.inp -17.14737299 OK ( 45.75 sec) H2O_wavelet_free.inp -16.59417145 OK ( 46.08 sec) H2O_wavelet_free2.inp -16.58217277 OK ( 7.41 sec) H2O_wavelet_XZ.inp -16.58705135 OK ( 19.74 sec) NO2-EFG-1.inp 0.289520635 OK ( 22.40 sec) H2O-8.inp -16.99998002 OK ( 5.93 sec) H2O-9.inp -17.16151289 OK ( 10.14 sec) H.inp -0.4034550831 OK ( 12.51 sec) basis_none_1.inp -17.10569679 OK ( 26.43 sec) basis_none_2.inp -17.11076727 OK ( 23.52 sec) cell-1.inp -21.04955836 OK ( 7.42 sec) cell-2.inp -21.04965587 OK ( 21.39 sec) He3_multi_ddapc.inp -7.334966944 OK ( 6.68 sec) N.inp -9.66927782 OK ( 12.17 sec) N_notfixedMM.inp -9.660800479 OK ( 5.77 sec) h2o-otdiag.inp -17.09951347 OK ( 20.53 sec) h2o-diag.inp -16.10105776 OK ( 8.45 sec) h2o-diag-sub.inp -17.10796281 OK ( 24.19 sec) h2o-otdiag-lsd.inp -12.43939517 OK ( 11.20 sec) H2O-extpot.inp -17.14000272 OK ( 19.38 sec) H-extpot.inp 0.3675831492 OK ( 3.71 sec) H2O-analytic_vee.inp -17.16508983 OK ( 7.81 sec) H2O-read_cube.inp -17.16506959 OK ( 34.21 sec) 2H2O_meta_welltemp.inp -34.16302155 OK ( 24.60 sec) ND3_meta_welltemp.inp -11.80921592 OK ( 29.31 sec) H2O-gapw.inp -17.13880432 OK ( 13.48 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-gpw-4 (101 of 308) done in 1102.14 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ot C2H4-init.inp -12.67942274 OK ( 7.50 sec) C2H4.inp -13.40449179 OK ( 18.48 sec) He2_ddapc_constraint.inp -5.124097176 OK ( 9.87 sec) He2_ddapc_constraint-2.inp -45.93919548 OK ( 27.94 sec) He2_ddapc_constraint-3.inp -6.837364082 OK ( 27.92 sec) He2_none.inp -5.143076556 OK ( 9.22 sec) He2_none_full_all.inp -5.146334194 OK ( 29.18 sec) He2_none_full_single.inp -5.146352965 OK ( 32.99 sec) He2_none_full_inverse.inp -5.146353215 OK ( 45.93 sec) He2_lumos.inp - OK ( 42.68 sec) H2O-geo-ot-evals.inp -16.7977986 OK ( 16.74 sec) H2O-geo-ot-mols.inp -33.56384349 OK ( 13.51 sec) H2O-geo-ot-pdos.inp -17.11010057 OK ( 10.73 sec) H2O-geo-pdos.inp -17.11090886 OK ( 11.98 sec) H2O-geo-pdos_comp.inp -17.11090886 OK ( 13.35 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057 OK ( 35.44 sec) H2O-geo-pdos_comp_list.inp -17.11090886 OK ( 39.12 sec) H2O-geo-ot-lumo-all.inp -17.08951227 OK ( 41.76 sec) sic_ddapc_rt.inp -13.49756236 OK ( 4.09 sec) He2_ddapc_constraint-4.inp -5.113069845 OK ( 24.46 sec) H2-BECKE-MD.inp -1.223433532 OK ( 22.94 sec) H2-diffBECKE-ET_coupling.inp -1.242579463 OK ( 17.79 sec) sic_energy.inp -16.68885651 OK ( 18.95 sec) C2H4-elf.inp -13.40989428 OK ( 13.03 sec) He_a_xyz.inp -2.798929716 OK ( 12.02 sec) He_a_xz.inp -2.798924187 OK ( 17.34 sec) He_a_yz.inp -2.798924187 OK ( 19.00 sec) He_a_xy.inp -2.798924187 OK ( 6.60 sec) He_a_x.inp -2.798929886 OK ( 21.14 sec) He_a_y.inp -2.798929886 OK ( 10.12 sec) He_a_z.inp -2.798929886 OK ( 37.49 sec) H2O-geo-dos-1.inp -17.11090886 OK ( 20.02 sec) H2O-geo-dos-2.inp -17.11090886 OK ( 29.47 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ot (102 of 308) done in 708.81 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QMMM/QS/regtest-1 Ar-qmmm.inp -5.238772053 OK ( 27.80 sec) H2O-qmmm-gauss-1.inp -16.70851092 OK ( 30.33 sec) H2O-qmmm-gauss-2.inp -16.8618885 OK ( 34.39 sec) H2O-qmmm-gauss-3.inp -16.83342021 OK ( 12.71 sec) H2O-qmmm-gauss-4.inp -16.82015049 OK ( 23.92 sec) H2O-qmmm-gauss-5.inp -16.8618885 OK ( 3.99 sec) H2O-qmmm-gauss-6.inp -16.78375982 OK ( 26.90 sec) H2O-qmmm-gauss-7.inp -16.8989648 OK ( 9.44 sec) H2O-qmmm-gauss-8.inp -16.87501328 OK ( 18.46 sec) H2O-qmmm-gauss-9.inp -16.69361999 OK ( 6.73 sec) H2O-qmmm-gauss-10.inp -16.76034008 OK ( 6.13 sec) H2O-qmmm-gauss-11.inp -16.59777214 OK ( 15.84 sec) H2O-qmmm-gauss-12.inp -16.85836829 OK ( 11.46 sec) H2O-qmmm-gauss-13.inp -16.67363982 OK ( 25.08 sec) H2O-qmmm-none-1.inp -16.89848143 OK ( 11.23 sec) H2O-qmmm-gauss-14.inp -17.18084344 OK ( 15.85 sec) H2O-qmmm-gauss-15.inp -17.15910596 OK ( 55.53 sec) H2O-qmmm-gauss-16.inp -17.18081304 OK ( 8.47 sec) H2O-qmmm-gauss-17.inp -17.18082639 OK ( 37.56 sec) H2O-qmmm-gauss-18.inp -17.43281064 OK ( 16.59 sec) H2O-qmmm-gauss-19.inp -17.43281064 OK ( 22.60 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414 OK ( 20.33 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.1955262 OK ( 48.01 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QMMM/QS/regtest-1 (103 of 308) done in 489.36 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/SE/regtest-3-2 H2_check.inp -0.0371156628 OK ( 27.97 sec) O2.inp -23.35034419 OK ( 43.83 sec) H2O-3.inp -23.37414918 OK ( 44.39 sec) N3-rp_colvar.inp -270.2156344 OK ( 19.51 sec) Periclase.inp -44.9984819 OK ( 11.43 sec) Periclase_2.inp -42.82308219 OK ( 15.47 sec) H2O-MNDO-KDSOd.inp -351.3790806 OK ( 31.58 sec) LM-KSDO.inp -5270.281693 OK ( 41.20 sec) LM-KSDO-D.inp -5270.377102 OK ( 18.03 sec) SiO2.inp -2190.755766 OK ( 39.75 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/SE/regtest-3-2 (104 of 308) done in 293.16 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-gpw-3 H+.inp 0.01842623371 OK ( 8.27 sec) H+.TI.inp 0.01842623371 OK ( 32.03 sec) He2H-.inp -0.6421958419 OK ( 5.97 sec) H+-bloechl.inp 0.01842328533 OK ( 5.38 sec) He2H-bloechl-md.inp -0.5385580772 OK ( 27.87 sec) He2H-bloechl.inp -0.3399844872 OK ( 4.88 sec) H2O-bloechl.inp -17.15579834 OK ( 16.53 sec) H2O-bloechl-Spl.inp -17.15578543 OK ( 24.79 sec) H2O-bloechl-restraint.inp -17.14839328 OK ( 25.49 sec) CN.inp 0.751382 OK ( 10.59 sec) rsgrid-dist-1.inp -1.71460241 OK ( 11.59 sec) 2H2O_bsse.inp -0.000221 OK ( 34.45 sec) 2H2O_bsse_r.inp -0.000221 OK ( 42.63 sec) 3H2O_bsse.inp -1.271011 OK ( 24.62 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 8.36 sec) OH-H2O-bsse.inp -0.112213 OK ( 22.92 sec) H2O-langevin-1.inp -17.14549194 OK ( 13.45 sec) H2O-langevin-2.inp -17.14566019 OK ( 23.71 sec) H2O-ref-1.inp -17.14023455 OK ( 17.78 sec) H2O-ref-2.inp -17.14023456 OK ( 11.29 sec) H2O-ata.inp -17.14619628 OK ( 40.64 sec) CN-lowdin.inp 1 OK ( 10.30 sec) H-ROKS.inp -0.4743734409 OK ( 3.25 sec) N-ROKS.inp -9.728618982 OK ( 65.11 sec) O2-ROKS.inp -31.8628925 OK ( 6.37 sec) H+solv1.inp -0.1046040392 OK ( 5.16 sec) H2O-solv.inp -14.76967242 OK ( 30.67 sec) H2O-solv2.inp -14.76967242 OK ( 18.84 sec) H2O-xc_none.inp -13.34544294 OK ( 15.76 sec) dynamics.inp -15.53408184 OK ( 24.17 sec) CH3OH.inp - OK ( 15.45 sec) rsgrid-dist-2.inp -17.15330029 OK ( 28.04 sec) rsgrid-dist-3.inp -16.47649111 OK ( 13.42 sec) dynamics-2.inp -17.19699428 OK ( 21.11 sec) ghost_overlap.inp -17.10554013 OK ( 9.70 sec) ghost_overlap_vdw.inp -17.1056153 OK ( 23.29 sec) NO2-mulliken.inp 1 OK ( 5.75 sec) NO2-lowdin.inp 1 OK ( 7.68 sec) O2-UKS-GPW-relax_multip.inp -31.8650921 OK ( 5.51 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069 OK ( 11.28 sec) O2-UKS-OTdiag-relax_multip.inp -31.8650921 OK ( 54.33 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-gpw-3 (105 of 308) done in 788.44 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-almo-2 almo-fullx.inp -137.6538696 OK ( 33.28 sec) almo-no-deloc.inp -137.5573048 OK ( 8.57 sec) s-almo-no-deloc.inp -376.1008303 OK ( 67.48 sec) s-almo-no-deloc-odd-ne.inp -115.2556114 OK ( 52.76 sec) FH-chain.inp -98.10832 OK ( 27.87 sec) ion-pair.inp -115.0062796 OK ( 35.59 sec) LiF.inp -127.5393195 OK ( 17.15 sec) zero-electron-frag.inp -98.72860526 OK ( 12.68 sec) matrix-iterate.inp -127.3791245 OK ( 16.40 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-almo-2 (106 of 308) done in 271.77 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-as-1 h2_gapw_2-2.inp -1.127034819 OK ( 47.76 sec) h2_gapw_2-2.inp 4.08762365 OK ( 29.24 sec) h2_gapw_2-3.inp -1.127034819 OK ( 16.72 sec) h2_gapw_2-3.inp 6.34129968 OK ( 65.65 sec) h2_gapw_2-4.inp -1.127034819 OK ( 24.60 sec) h2_gapw_2-4.inp 10.57997133 OK ( 16.38 sec) h2_gapw_pp_2-2.inp -1.126093432 OK ( 30.84 sec) h2_gapw_pp_2-2.inp 4.084392 OK ( 14.76 sec) h2_gapw_pp_2-3.inp -1.126093432 OK ( 22.65 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 22.50 sec) h2_gapw_pp_2-4.inp -1.126093432 OK ( 10.39 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 12.94 sec) h2_gpw_pp_2-2.inp -1.12622646 OK ( 18.20 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 13.02 sec) h2_gpw_pp_2-3.inp -1.12622646 OK ( 15.99 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 14.41 sec) h2_gpw_pp_2-4.inp -1.12622646 OK ( 27.51 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 7.65 sec) h2o_gapw_2-2.inp -76.01197041 OK ( 8.04 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 16.60 sec) ch2_gapw_2-3.inp -38.91914381 OK ( 30.70 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 17.76 sec) ch2_gapw_pp_2-3.inp -6.516462275 OK ( 19.47 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 17.72 sec) ch2_gpw_pp_2-3.inp -6.516829326 OK ( 11.66 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 30.19 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-as-1 (107 of 308) done in 563.36 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109 OK ( 9.78 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 24.18 sec) c2h2-gpw-off.inp -12.47387109 OK ( 21.02 sec) c2h2-gpw-off.inp 0.261219 OK ( 47.95 sec) c2h2-gpw-reduce.inp -12.47387109 OK ( 17.66 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 13.61 sec) c2h2-gpw-restore.inp -12.47387109 OK ( 8.61 sec) c2h2-gpw-restore.inp 0.261219 OK ( 30.94 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-lvlshift (108 of 308) done in 173.76 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 20.56 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 22.10 sec) G0W0_H2O_PBE_GAPW.inp 16.7 OK ( 20.38 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 29.03 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 13.62 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.10848901 OK ( 44.36 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.19109364 OK ( 15.96 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 27.35 sec) G0W0_OH_PBE.inp 11.8 OK ( 20.79 sec) G0W0_kpoints_from_Gamma.inp 14.55 OK ( 44.53 sec) G0W0_kpoints_from_Gamma_RI_regularization_1E-3.inp 14.71 OK ( 30.19 sec) G0W0_OH_PBE_svd.inp 11.8 OK ( 30.81 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-gw-cubic (109 of 308) done in 319.68 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-tddfpt-lri h2o_lri01_only_es.inp 0.941247 OK ( 17.35 sec) h2o_lri02_es_and_gs.inp 0.942156 OK ( 37.05 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-tddfpt-lri (110 of 308) done in 54.39 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-kp-1 c_1.inp -45.1038466 OK ( 19.06 sec) c_2.inp -45.68042106 OK ( 22.43 sec) c_3.inp -45.66762356 OK ( 28.70 sec) c_4.inp -45.66762356 OK ( 78.21 sec) c_5.inp -46.02680479 OK ( 17.74 sec) c_6.inp -45.65758014 OK ( 30.08 sec) c_gapw.inp -302.0626071 OK ( 26.50 sec) c_gapwxc.inp -45.66746891 OK ( 31.00 sec) cn_1.inp -49.27303753 OK ( 27.42 sec) c_dos.inp -45.65703654 OK ( 22.37 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-kp-1 (111 of 308) done in 303.50 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-xc 1He_PBE.inp -2.892132545 OK ( 6.47 sec) 1He_PBEsol.inp -2.857059742 OK ( 35.56 sec) 1He_PBE0.inp -2.894541926 OK ( 14.08 sec) 1He_PBEsol0.inp -2.870771313 OK ( 13.57 sec) 3He_PBE.inp -1.898978065 OK ( 11.62 sec) 3He_PBEsol.inp -1.865368394 OK ( 5.70 sec) 3He_PBE0.inp -1.898189559 OK ( 12.42 sec) 3He_PBEsol0.inp -1.874085009 OK ( 18.44 sec) 1Ne_PBE.inp -128.8312029 OK ( 4.75 sec) 1Ne_PBEsol.inp -128.4920821 OK ( 4.87 sec) 1Ne_PBE0.inp -128.8360414 OK ( 6.63 sec) 1Ne_PBEsol0.inp -128.5969814 OK ( 48.70 sec) 1H2_PBE.inp -1.158884432 OK ( 51.68 sec) 3H2_PBE.inp -0.7952706724 OK ( 59.24 sec) 1H2_PBEsol.inp -1.140600615 OK ( 36.20 sec) 3H2_PBEsol.inp -0.7757007453 OK ( 34.67 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-xc (112 of 308) done in 364.59 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.368509641 OK ( 29.70 sec) CH3-PBE0.inp -7.369362463 OK ( 14.75 sec) CH3-PBE0_TC.inp -7.358801267 OK ( 26.96 sec) CH4-HSE06.inp -8.077521728 OK ( 63.84 sec) CH4-HSE06_2.inp -8.077521728 OK ( 83.33 sec) CH4-HSE06_TC_2.inp -8.077521728 OK ( 19.05 sec) CH4-rsLDA.inp -8.480911466 OK ( 11.94 sec) CH4-PBE0.inp -8.078590575 OK ( 35.81 sec) CH4-PBE0_TC.inp -8.064936474 OK ( 19.69 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-hfx-wfn-fitting (113 of 308) done in 305.07 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/Fist/regtest-7-1 uo2_shell_nve.inp -118.5207986 OK ( 14.64 sec) uo2_shell_nve_r.inp -118.5271868 OK ( 32.81 sec) uo2_shell_nvt.inp -118.4916179 OK ( 41.84 sec) uo2_shell_nvt_res.inp -118.4522337 OK ( 9.04 sec) uo2_shell_nvt_res_2.inp -118.4563662 OK ( 10.05 sec) uo2_shell_npti_b.inp -118.4746018 OK ( 47.09 sec) uo2_shell_npti.inp -118.4799803 OK ( 6.80 sec) uo2_shell_npt300.inp -118.4805435 OK ( 16.37 sec) uo2_shell_npt_msd.inp -118.5007665 OK ( 13.63 sec) uo2_nvt-1.inp -14.81870643 OK ( 6.60 sec) uo2_nvt.inp -14.81239534 OK ( 8.97 sec) uo2_nvt_0.inp -0.400382176 OK ( 26.53 sec) uo2_nvt_1.inp -7.090952132 OK ( 39.04 sec) uo2_nvt_2.inp -7.086975166 OK ( 23.38 sec) uo2_nvt_3.inp -7.079331274 OK ( 76.44 sec) uo2_nvt_4.inp -7.083256549 OK ( 52.22 sec) uo2_shell_nvt_shnose.inp -118.4908395 OK ( 23.82 sec) uo2_shell_nvt_shnose_r.inp -118.4569796 OK ( 66.56 sec) uo2_shell_nvt_shnose_b.inp -118.4801594 OK ( 6.13 sec) uo2_shell_nvt_shnose_c.inp -118.4826098 OK ( 12.25 sec) uo2_shell_nvt_shnosemass.inp -118.4801594 OK ( 41.11 sec) uo2_shell_nvt_shnosemass_r.inp -118.4393371 OK ( 10.00 sec) uo2_shell_nve_shnose.inp -118.4865997 OK ( 18.89 sec) uo2_shell_nvt_tkind.inp -118.4916179 OK ( 17.03 sec) uo2_shell_nvt_tkind_1.inp -118.4916179 OK ( 24.04 sec) uo2_shell_nvt_shCSVR.inp -118.475372 OK ( 7.47 sec) uo2_shell_nvt_shCSVR_NOSE.inp -118.4908395 OK ( 7.16 sec) uo2_shell_nvt_shCSVR_R.inp -118.4341293 OK ( 10.38 sec) uo2_shell_npe_1.inp -118.5204831 OK ( 6.83 sec) uo2_shell_npe_2.inp -118.4831922 OK ( 5.31 sec) uo2_shell_npe_2res.inp -118.4476114 OK ( 16.90 sec) uo2_shell_npe_3.inp -118.5126748 OK ( 32.32 sec) uo2_shell_npe_4.inp -118.5129457 OK ( 10.30 sec) uo2_shell_npe_5.inp -118.4817555 OK ( 46.90 sec) uo2_shell_npe_6.inp -118.4832738 OK ( 9.48 sec) uo2_shell_nve_vdt.inp -118.5287147 OK ( 47.26 sec) uo2_shell_nve_vdt_r.inp -118.5253194 OK ( 22.10 sec) uo2_shell_npt_vdt.inp -118.2649701 OK ( 63.99 sec) uo2_shell_npt_vdt_2.inp -117.9980803 OK ( 22.13 sec) uo2_shell_nve_dsc.inp -117.6743976 OK ( 10.97 sec) uo2_shell_npt_dsc.inp -118.0682365 OK ( 20.62 sec) uo2_shell_nve_zbl.inp -118.4823043 OK ( 8.42 sec) uo2_shell_nve_cascade.inp -118.4976939 OK ( 39.67 sec) UO2-4x4x4-core-forces.inp - OK ( 7.98 sec) UO2-4x4x4-core-shell-debug.inp 2.276054e-06 OK ( 13.03 sec) UO2-4x4x4-shell-forces.inp - OK ( 9.70 sec) UO2-4x4x4-autofit.inp -948.2409502 OK ( 18.54 sec) UO2-2x2x2-conn_user.inp 1 OK ( 7.52 sec) UO2-2x2x2-conn_user_nvt.inp -77.45103639 OK ( 7.06 sec) UO2-2x2x2-coord-0.inp -77.46109647 OK ( 32.77 sec) UO2-2x2x2-coord-1.inp -77.46109647 OK ( 26.40 sec) UO2-2x2x2-coord-2.inp -77.46109647 OK ( 3.15 sec) UO2-2x2x2-coord-3.inp -77.46109647 OK ( 9.52 sec) UO2-2x2x2-coord-scaled-1.inp -77.46109648 OK ( 5.03 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/Fist/regtest-7-1 (114 of 308) done in 1174.18 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-gapw-1 CO.inp -110.2423313 OK ( 32.28 sec) CO_xastphh.inp -100.2517107 OK ( 80.53 sec) CO_xastphh_r.inp -90.51322995 OK ( 51.13 sec) CO_xastpfh.inp -79.09997117 OK ( 4.53 sec) CH3SH_xastpfh_overlap.inp -430.5191253 OK ( 76.56 sec) CH3SH_xastpfh_list.inp -430.5190793 OK ( 19.42 sec) c8_pmix_gapw_all.inp -302.6337674 OK ( 40.19 sec) c8_pmix_gapw_all_xashh.inp -297.7708829 OK ( 16.19 sec) c8_broy_gapw_all.inp -303.719427 OK ( 9.28 sec) c8_broy_gapw_all_xashh.inp -294.5732141 OK ( 18.63 sec) CO_xastpfh_gsot.inp -79.09997114 OK ( 21.28 sec) CO_xastpflex.inp -104.7756481 OK ( 17.44 sec) CO_xastpflex_c0.3l0.7.inp -96.35063543 OK ( 23.83 sec) CO_xastpflex_c0.3.inp -96.24333753 OK ( 25.88 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-gapw-1 (115 of 308) done in 437.18 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.623765 OK ( 19.51 sec) ZrF2-PM6.inp -986.0593459 OK ( 15.87 sec) Hg_cat.inp -17.608732 OK ( 6.10 sec) Hg_dicat.inp 679.8632992 OK ( 26.28 sec) Hg_dicat2.inp 679.8632992 OK ( 7.03 sec) Hg_dicat3.inp 679.8632992 OK ( 25.67 sec) Fe2.inp -841.181107 OK ( 8.52 sec) FeC.inp -545.0581636 OK ( 7.11 sec) FeH_1cat.inp -427.8308881 OK ( 7.24 sec) FeH_7cat.inp -144.3256927 OK ( 7.32 sec) FeH_8cat.inp -46.77363825 OK ( 7.01 sec) FeH_9cat.inp 11798.83944 OK ( 16.18 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33142 OK ( 28.19 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.623765 OK ( 19.98 sec) CH3Cl2.inp -675.2459016 OK ( 21.96 sec) c2h5cl.inp -567.9566287 OK ( 44.03 sec) sio2.inp -655.2614716 OK ( 26.34 sec) stp1.inp -1789.847133 OK ( 32.87 sec) stp2.inp -1866.81 OK ( 14.99 sec) stp3.inp -1830.577374 OK ( 19.31 sec) stp4.inp -1855.59206 OK ( 5.56 sec) stp6.inp -1789.847133 OK ( 21.81 sec) scan_zn_1w_cp2k.inp -282.3112995 OK ( 6.98 sec) zn_1w_debug.inp -329.2945494 OK ( 25.48 sec) H2O-32.inp -10178.11028 OK ( 9.06 sec) O2-UKS-MNDO-relax_multip.inp -641.5977811 OK ( 18.24 sec) 2h2o_disp1.inp -649.0517455 OK ( 18.96 sec) 2h2o_disp2.inp -649.0517455 OK ( 42.16 sec) 2h2o_disp3.inp -649.1404769 OK ( 10.83 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/SE/regtest-2-2 (116 of 308) done in 520.60 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943505 OK ( 9.75 sec) H2O-trunc-auto.inp -75.99943505 OK ( 51.69 sec) H2O-coul-0.inp -76.02314791 OK ( 23.17 sec) H2O-trunc-auto-md.inp -75.23859766 OK ( 9.67 sec) CH3-trunc-auto.inp -39.13005531 OK ( 24.78 sec) CH3-trunc-1.inp -39.3611631 OK ( 31.11 sec) CH3-trunc-auto-md.inp -38.72643019 OK ( 30.50 sec) CH3-coul-0.inp -39.3991023 OK ( 46.07 sec) h2o-respa.inp -76.02310919 OK ( 18.22 sec) h2o-respa_restart.inp -76.02267217 OK ( 16.35 sec) H2O-id-auto.inp -88.00800459 OK ( 33.58 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-hfx-periodic (117 of 308) done in 294.89 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-kp-2 Ar_1.inp - OK ( 73.84 sec) Ar_2.inp -1055.791708 OK ( 7.53 sec) Ar_3.inp -1055.305264 OK ( 16.83 sec) Al_1_4.inp -8.279315966 OK ( 31.38 sec) H_sym.inp - OK ( 29.30 sec) cc1.inp -45.6476139 OK ( 62.47 sec) cc2.inp -46.0362557 OK ( 51.48 sec) C_bs.inp -11.26359819 OK ( 23.54 sec) C_band1.inp -45.08915811 OK ( 21.43 sec) C_band2.inp -45.08915811 OK ( 45.82 sec) C_band3.inp -45.08903831 OK ( 30.79 sec) ccn1.inp 12.8455 OK ( 48.40 sec) ccn2.inp 12.8456 OK ( 17.91 sec) ccn3.inp 3.7586 OK ( 11.75 sec) ccn4.inp 3.7586 OK ( 18.99 sec) cc2_lri.inp -55.63725191 OK ( 30.81 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-kp-2 (118 of 308) done in 522.29 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349892 OK ( 35.78 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212147 OK ( 64.50 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452 OK ( 9.15 sec) CH2O_tddfpt_stda-pbe-s_doexchange.inp 0.155105 OK ( 11.05 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483 OK ( 5.62 sec) CH2O_stda-xtb-s.inp 0.0779158 OK ( 7.47 sec) CH2O_stda-dip.inp 0.0779158 OK ( 13.95 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658 OK ( 4.91 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329 OK ( 17.80 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565 OK ( 21.32 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391 OK ( 11.86 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489 OK ( 15.02 sec) H2O_tddfpt_stda-s-1.inp 0.173021 OK ( 21.60 sec) NO_tddfpt_stda-s-1.inp 0.375613 OK ( 19.37 sec) water_xTB.inp 0.126001 OK ( 18.36 sec) water_xTBi_NTO.inp 0.126001 OK ( 43.39 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-tddfpt-stda (119 of 308) done in 321.13 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.18255767 OK ( 43.62 sec) RI_MP2_H2O_MME.inp -17.05423699 OK ( 7.15 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.0568514 OK ( 26.52 sec) RI_MP2_CH3.inp -7.284101371 OK ( 33.08 sec) RI_MP2_CH3_auto.inp -7.28398619 OK ( 9.46 sec) RI_MP2_H2O_svd.inp -17.04948563 OK ( 19.90 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ri-mp2 (120 of 308) done in 139.71 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/MC/regtest MC_QS.inp -51.34794469 OK ( 21.62 sec) MC_QS_restart.inp -51.34909 OK ( 17.23 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 27.94 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 9.06 sec) GEMC_swap_box1.inp 0.558722 OK ( 24.39 sec) canonical.inp 0.55333815 OK ( 4.70 sec) canonical_bias.inp 0.38566238 OK ( 28.96 sec) virial.inp -723.498 OK ( 15.80 sec) hmc.inp -2.49775342 OK ( 28.30 sec) MC_QS_cluster.inp -123.5071437 OK ( 24.97 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/MC/regtest (121 of 308) done in 202.97 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/Fist/regtest-12 water_3_dist_2.inp -0.000146090953 OK ( 17.31 sec) water_3_dist_3.inp 0.001256719512 OK ( 16.59 sec) water32_hbonds_3.inp -0.01539837161 OK ( 2.89 sec) water32_hbonds_4.inp -0.03060673736 OK ( 3.95 sec) water_massive.inp -6.436711301 OK ( 12.35 sec) water_3_dist_startC.inp -0.0001451899739 OK ( 12.99 sec) acn-3.inp - OK ( 3.04 sec) H2O-fixd-rest.inp 0.002703398955 OK ( 6.53 sec) H2O-fixd-rest-2.inp 0.001136167678 OK ( 36.78 sec) H2O-restraint_1.inp 0.003024104397 OK ( 18.49 sec) H2O-restraint_2.inp 0.005490277321 OK ( 5.00 sec) ethene_colv3.inp 0.004442206606 OK ( 4.54 sec) nh3_4x6_fixd.inp -0.6144864768 OK ( 24.58 sec) water_3_g3x3_fxd.inp -0.0001516805424 OK ( 11.67 sec) test_pair.inp -0.138093944 OK ( 9.75 sec) test_ub1.inp 3.217393655 OK ( 32.27 sec) test_ub2.inp 2.58076086 OK ( 7.26 sec) mfi.inp 0.4338551681 OK ( 16.04 sec) water_3_dist_inter.inp 0.003135908313 OK ( 7.05 sec) water_3_dist_inter2.inp -0.0001504164311 OK ( 25.42 sec) water_3_dist_mix.inp 0.002370362958 OK ( 6.82 sec) H2O-constr_1_ext.inp -2.152502332e-05 OK ( 13.42 sec) H2O-restraint_1_ext.inp 0.003024104397 OK ( 5.43 sec) nh3_4x6_ext.inp -0.448911309 OK ( 10.53 sec) nh3_r4x6_ext.inp -0.4483195094 OK ( 9.15 sec) water_3_g3x3_ext.inp 0.003856618103 OK ( 13.36 sec) water_3_rg3x3_ext.inp 0.001134477568 OK ( 70.99 sec) H2OFe-5_75-3.inp -4.684421864 OK ( 42.60 sec) H2OFe-5_75-4.inp -4.637099051 OK ( 9.67 sec) H2OFe-5_75-5.inp -4.637099051 OK ( 12.00 sec) H2OFe-5_75-6.inp -4.841202702 OK ( 36.06 sec) H2OFe-5_75-7.inp -5.065014024 OK ( 7.96 sec) water_3_dist_2_restr.inp 0.0007059662041 OK ( 45.97 sec) interface.inp -0.5822429949 OK ( 62.84 sec) interface-2.inp - OK ( 6.90 sec) mfi_geo.inp 0.1229559807 OK ( 17.78 sec) mfi_geo2.inp 0.0119785072 OK ( 15.05 sec) mfi_geo3.inp 3.9863e-06 OK ( 8.49 sec) nh3_fixd_x.inp -0.5519559553 OK ( 15.01 sec) nh3_fixd_xy.inp -0.5582159025 OK ( 15.96 sec) nh3_fixd_y.inp -0.5467659097 OK ( 6.90 sec) nh3_fixd_z.inp -0.5588738068 OK ( 20.20 sec) argon_opt_cell.inp -0.1961397904 OK ( 31.05 sec) argon_opt_cell_ks.inp -0.1951755515 OK ( 18.34 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 5.86 sec) Si_tersoff.inp -4.927865245 OK ( 29.30 sec) nptf_ortho.inp -1.680093648 OK ( 17.30 sec) nptf_ortho_screen.inp -1.680870798 OK ( 45.85 sec) bonded-1.inp 0.00163326996 OK ( 3.15 sec) bonded-2.inp -0.3217066708 OK ( 16.81 sec) ch4legendre.inp 0.0003377303299 OK ( 2.85 sec) bonded-3.inp 0.00168535489 OK ( 8.43 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/Fist/regtest-12 (122 of 308) done in 906.53 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QMMM/SE/regtest water_3.inp -12.77734717 OK ( 29.16 sec) mol.inp -71.38319575 OK ( 75.95 sec) h2_dbg_0.inp -0.007521270062 OK ( 18.63 sec) h2_dbg_1.inp 0.07449104436 OK ( 5.87 sec) h2_dbg_-2_2.inp -316.5142764 OK ( 28.06 sec) h2_dbg_-2.inp -14.74473538 OK ( 26.00 sec) water_3_fdbg.inp -348.9415046 OK ( 11.42 sec) water_3_fdbg_inv.inp -352.1282891 OK ( 11.66 sec) water_3_full.inp -12.81907199 OK ( 4.35 sec) water_3_full_num.inp -12.81907197 OK ( 6.87 sec) water_3_NOwalls.inp -12.79070273 OK ( 12.53 sec) water_3_walls.inp -12.77641355 OK ( 35.13 sec) water_3_walls_q.inp -12.78669775 OK ( 61.30 sec) zwitt.inp -33.63388758 OK ( 63.73 sec) mol_CSVR_gen1.inp -37.69049291 OK ( 29.80 sec) mol_CSVR_gen2.inp -37.67509074 OK ( 16.40 sec) mol_CSVR_gen3.inp -37.7007452 OK ( 9.01 sec) mol_sph_cut.inp -70.70969683 OK ( 22.67 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QMMM/SE/regtest (123 of 308) done in 468.56 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.4955367553 OK ( 10.02 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703449 OK ( 7.40 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711206 OK ( 11.76 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703449 OK ( 34.26 sec) MD-1.inp -8.090700101 OK ( 75.36 sec) MD-2_OT.inp -8.088156907 OK ( 36.68 sec) MD-2_no_OT.inp -8.088175947 OK ( 26.03 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-admm-4 (124 of 308) done in 201.50 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506 OK ( 20.75 sec) H2O-gapw-all.inp -75.88129901 OK ( 11.20 sec) H2O-gapw-all_localize.inp 7.028820965 OK ( 42.46 sec) H2O-gapw-all_localize_crazy.inp 7.028820964 OK ( 10.37 sec) H2O-gapw-all_loc_list.inp 6.987603746 OK ( 31.01 sec) H2O-gapwxc-gth.inp -17.16421781 OK ( 19.65 sec) H2S-gapw.inp -11.26886318 OK ( 6.93 sec) HF_gapw_all_LB.inp -98.78814781 OK ( 10.54 sec) OF_gapw_all_lsd_LB.inp -174.1009374 OK ( 17.37 sec) H-gapw-all.inp -0.4930318067 OK ( 9.91 sec) He2-all.inp -5.003985211 OK ( 4.84 sec) He2-all-md.inp -5.0291507 OK ( 23.10 sec) H2O-gapw-gth-pvh.inp -17.16034506 OK ( 20.35 sec) H2O-gapw-all_noortho.inp -75.88145711 OK ( 15.03 sec) H2O-gapw-all_localize_noortho.inp 7.031761159 OK ( 58.20 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.031761168 OK ( 12.29 sec) Be_GAPW.inp -14.78558414 OK ( 22.43 sec) Na_atom.inp -154.8056356 OK ( 33.84 sec) h2o_dist.inp -17.10541211 OK ( 12.61 sec) H2S-gapw-gop.inp -11.25667349 OK ( 20.76 sec) H2S-gapw-ot.inp -11.0331865 OK ( 8.33 sec) H2S-gapw-gop-ot.inp -11.25777226 OK ( 23.73 sec) xrd.inp - OK ( 15.17 sec) HF_gapw_TPSS.inp -100.4868488 OK ( 39.28 sec) HF_voronoi.inp -24.76685071 OK ( 24.05 sec) HF_all_voronoi.inp -99.8189293 OK ( 14.56 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-gapw (125 of 308) done in 528.76 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-almo-md almo-md-full-scf.inp -136.7058452 OK ( 13.76 sec) almo-md-full-x-then-scf.inp -136.9860951 OK ( 30.62 sec) almo-md-no-aspc.inp -136.4734843 OK ( 22.97 sec) xalmo-scf-md.inp -136.7055993 OK ( 15.20 sec) almo-md.inp -136.6225825 OK ( 24.64 sec) almo-md-wannier.inp -136.473479 OK ( 29.80 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-almo-md (126 of 308) done in 137.00 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-gapw-4 CO.inp -111.9885366 OK ( 17.73 sec) CO_xastpxfh.inp -92.34078808 OK ( 8.81 sec) CO_xastpxfh_locall.inp -92.76703521 OK ( 7.41 sec) CO_xastpxfh_150Ry.inp -92.84739366 OK ( 19.10 sec) CO_xastpxfh_pdos.inp -92.34078808 OK ( 32.59 sec) H2O_gpw.inp -17.10774258 OK ( 11.36 sec) Ne-BP.inp -128.0434604 OK ( 6.50 sec) H2O_gpw_full_gapw.inp -17.10774258 OK ( 8.22 sec) H2O_Onopaw.inp -17.10774258 OK ( 77.28 sec) H2O_allnopaw.inp -16.14000417 OK ( 24.30 sec) H2O_Hnopaw_pp.inp -14.674615 OK ( 5.55 sec) H_hf_gapw_forcepaw.inp -0.424276506 OK ( 9.79 sec) H_hf_gapw_nopaw.inp -0.4241931287 OK ( 16.45 sec) H_hf_gapw_nopaw_full.inp -0.4241931287 OK ( 5.66 sec) H2O_Onopaw_gop.inp -17.10699809 OK ( 16.91 sec) Fe.inp -1169.322616 OK ( 6.94 sec) H2O_constant_extpot_GAPW.inp -17.15693243 OK ( 29.46 sec) H2O_uniform_efield_GAPW.inp -17.15696477 OK ( 41.37 sec) O2_xas_beta_spin.inp -20.79715368 OK ( 39.53 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-gapw-4 (127 of 308) done in 384.94 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599901 OK ( 11.71 sec) 2H2O_dpa_2.inp -34.3859503 OK ( 22.81 sec) 2H2O_dpa_3.inp -34.38555834 OK ( 10.17 sec) 2H2O_dpa_4.inp -34.32111668 OK ( 49.75 sec) 2H2O_dpa_5.inp -34.38555825 OK ( 32.30 sec) 2H2O_dpa_6.inp -34.32111668 OK ( 10.93 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-lrigpw-2 (128 of 308) done in 137.68 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.96344486 OK ( 14.24 sec) H2O-hfx-identity.inp -76.00818469 OK ( 18.78 sec) H2O-hfx-periodic-ri-truncated.inp -66.82684206 OK ( 20.40 sec) H2O-hybrid-b3lyp.inp -76.15902937 OK ( 15.77 sec) CH-hfx-ri-mo.inp -37.92293656 OK ( 17.83 sec) CH-hfx-ri-rho.inp -38.26515058 OK ( 27.87 sec) CH3-ADMM.inp -7.36918745 OK ( 12.29 sec) CH3-hfx-converged.inp -7.213172101 OK ( 32.48 sec) Ne-hybrid-periodic-shortrange.inp -772.9611325 OK ( 27.45 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-hfx-ri (129 of 308) done in 187.12 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/SE/regtest-3-4 SiO2_lr_quad.inp -80.52738667 OK ( 31.60 sec) Al2O3.inp -202.4557038 OK ( 26.62 sec) gly_noangvel.inp -49.65419017 OK ( 13.54 sec) Co_complex.inp -134.129934 OK ( 5.12 sec) N3_rp_md.inp -270.16556 OK ( 18.69 sec) N3_dp_md.inp - RUNTIME FAIL ( 6.46 sec) N3_rp_dp_md.inp - RUNTIME FAIL ( 0.06 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/SE/regtest-3-4 (130 of 308) done in 102.08 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066 OK ( 17.40 sec) H2_dist_0.9_pao.inp -1.15369683 OK ( 55.05 sec) H2_dist_1.2_pao.inp -1.105593016 OK ( 27.12 sec) H2_dist_0.9_GP.inp -1.153605591 OK ( 19.36 sec) H2_dist_0.9_NN.inp -1.153602374 OK ( 21.89 sec) H2_dist_0.9_LAZY.inp -1.153510619 OK ( 7.71 sec) H2_GP_pot_checkforces.inp - OK ( 8.37 sec) H2_GP_overlap_checkforces.inp - RUNTIME FAIL ( 0.91 sec) H2_GP_r12_checkforces.inp - RUNTIME FAIL ( 0.06 sec) H2_LAZY_checkforces.inp - RUNTIME FAIL ( 0.05 sec) H2_NN_r12_checkforces.inp - RUNTIME FAIL ( 0.06 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-pao-4 (131 of 308) done in 157.98 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725 OK ( 10.82 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726 OK ( 18.19 sec) Ar_mixed_cuboidal.inp - RUNTIME FAIL ( 0.05 sec) Ar_mixed_cylindrical.inp - RUNTIME FAIL ( 0.06 sec) Ar_neumann_x_periodic_yz.inp - RUNTIME FAIL ( 0.06 sec) Ar_neumann_z_periodic_xy.inp - RUNTIME FAIL ( 0.05 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp - RUNTIME FAIL ( 0.05 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-ps-implicit-1-1 (132 of 308) done in 29.28 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.953328489 OK ( 28.52 sec) HeH-water-cdft-state-1.inp - RUNTIME FAIL ( 16.60 sec) HeH-water-cdft-state-2.inp - RUNTIME FAIL ( 0.06 sec) HeH-water-mixed-cdft-1.inp - RUNTIME FAIL ( 0.05 sec) HeH-water-mixed-cdft-2.inp - RUNTIME FAIL ( 0.05 sec) HeH-water-mixed-cdft-3.inp - RUNTIME FAIL ( 0.06 sec) HeH-water-mixed-cdft-4.inp - RUNTIME FAIL ( 0.06 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QMMM/QS/regtest-cdft (133 of 308) done in 45.38 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/Fist/regtest-pol H2O-dimer-dangchang.inp -0.007071494644 OK ( 15.87 sec) H2OandI-dangchang.inp -2.649722647 OK ( 17.43 sec) deca_cg.inp -0.7108721183 OK ( 14.41 sec) deca_sc.inp - RUNTIME FAIL ( 7.04 sec) ethanol_cg.inp - RUNTIME FAIL ( 0.05 sec) ethanol_sc.inp - RUNTIME FAIL ( 0.06 sec) nacl_cg.inp - RUNTIME FAIL ( 0.05 sec) nacl_sc.inp - RUNTIME FAIL ( 0.06 sec) quartz_cg.inp - RUNTIME FAIL ( 0.06 sec) quartz_sc.inp - RUNTIME FAIL ( 0.05 sec) flibe.inp - RUNTIME FAIL ( 0.05 sec) fli_small1.inp - RUNTIME FAIL ( 0.05 sec) fli_small2.inp - RUNTIME FAIL ( 0.05 sec) fli_small3.inp - RUNTIME FAIL ( 0.05 sec) KCl.inp - RUNTIME FAIL ( 0.06 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/Fist/regtest-pol (134 of 308) done in 55.33 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/SE/regtest-2-1 H2O-MNDO.inp -351.4106285 OK ( 19.20 sec) c2h4.inp -311.7837339 OK ( 16.73 sec) ch2o.inp -475.5869878 OK ( 40.93 sec) ch4.inp -180.0547149 OK ( 11.33 sec) ch4-restart.inp -180.0547149 OK ( 13.92 sec) h2o.inp -348.5620132 OK ( 5.40 sec) h2o_lsd.inp -348.5620132 OK ( 15.54 sec) h2op.inp -325.3545797 OK ( 6.04 sec) hcn.inp -346.4968612 OK ( 12.66 sec) hf.inp -499.9850666 OK ( 19.04 sec) nh4.inp -256.9896545 OK ( 4.73 sec) st.inp - RUNTIME FAIL ( 5.74 sec) ch4-ot.inp - RUNTIME FAIL ( 0.05 sec) h2o_lsd-ot.inp - RUNTIME FAIL ( 0.05 sec) O-ROKS.inp - RUNTIME FAIL ( 0.06 sec) O2-ROKS.inp - RUNTIME FAIL ( 0.05 sec) NO2-ROKS.inp - RUNTIME FAIL ( 0.06 sec) hf_z.inp - RUNTIME FAIL ( 0.05 sec) h2o_meta.inp - RUNTIME FAIL ( 0.05 sec) H2O-PDDG.inp - RUNTIME FAIL ( 0.05 sec) b2h6_pm6.inp - RUNTIME FAIL ( 0.05 sec) ch2o_pm6.inp - RUNTIME FAIL ( 0.05 sec) hcn_pm6.inp - RUNTIME FAIL ( 0.05 sec) md.inp - RUNTIME FAIL ( 0.06 sec) O2-ROKS-PM6.inp - RUNTIME FAIL ( 0.05 sec) hcl.inp - RUNTIME FAIL ( 0.05 sec) hcl_ot.inp - RUNTIME FAIL ( 0.05 sec) hcl_z.inp - RUNTIME FAIL ( 0.07 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/SE/regtest-2-1 (135 of 308) done in 172.13 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-epr-1 NO2-EPR-1.inp - RUNTIME FAIL ( 0.05 sec) NO2-EPR-2.inp - RUNTIME FAIL ( 0.05 sec) NO2-EPR-3.inp - RUNTIME FAIL ( 0.05 sec) NO2-EPR-keys-1.inp - RUNTIME FAIL ( 0.05 sec) H2Om.inp - RUNTIME FAIL ( 0.05 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-03-28_20-22-45/QS/regtest-epr-1 (136 of 308) done in 0.26 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-2022-03-28_20-22-45/SE/regtest-3-4/N3_dp_md.inp.out srun: Job 3922106 step creation temporarily disabled, retrying (Requested nodes are busy) srun: Job 3922106 step creation still disabled, retrying (Requested nodes are busy) srun: Job 3922106 step creation still disabled, retrying (Requested nodes are busy) srun: Job 3922106 step creation still disabled, retrying (Requested nodes are busy) srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/SE/regtest-3-4/N3_rp_dp_md.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/QS/regtest-pao-4/H2_GP_overlap_checkforces.inp.out srun: Job 3922106 step creation temporarily disabled, retrying (Requested nodes are busy) srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/QS/regtest-pao-4/H2_GP_r12_checkforces.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/QS/regtest-pao-4/H2_LAZY_checkforces.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/QS/regtest-pao-4/H2_NN_r12_checkforces.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/QS/regtest-ps-implicit-1-1/Ar_mixed_cuboidal.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/QS/regtest-ps-implicit-1-1/Ar_mixed_cylindrical.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/QS/regtest-ps-implicit-1-1/Ar_neumann_x_periodic_yz.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/QS/regtest-ps-implicit-1-1/Ar_neumann_z_periodic_xy.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/QS/regtest-ps-implicit-1-1/Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/QMMM/QS/regtest-cdft/HeH-water-cdft-state-1.inp.out srun: Job 3922106 step creation temporarily disabled, retrying (Requested nodes are busy) srun: Job 3922106 step creation still disabled, retrying (Requested nodes are busy) srun: Job 3922106 step creation still disabled, retrying (Requested nodes are busy) srun: Job 3922106 step creation still disabled, retrying (Requested nodes are busy) srun: Job 3922106 step creation still disabled, retrying (Requested nodes are busy) srun: Job 3922106 step creation still disabled, retrying (Requested nodes are busy) srun: Job 3922106 step creation still disabled, retrying (Requested nodes are busy) srun: Job 3922106 step creation still disabled, retrying (Requested nodes are busy) srun: Job 3922106 step creation still disabled, retrying (Requested nodes are busy) srun: Job 3922106 step creation still disabled, retrying (Requested nodes are busy) srun: Job 3922106 step creation still disabled, retrying (Requested nodes are busy) srun: Job 3922106 step creation still disabled, retrying (Requested nodes are busy) srun: Job 3922106 step creation still disabled, retrying (Requested nodes are busy) srun: Job 3922106 step creation still disabled, retrying (Requested nodes are busy) srun: Job 3922106 step creation still disabled, retrying (Requested nodes are busy) srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/QMMM/QS/regtest-cdft/HeH-water-cdft-state-2.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/Fist/regtest-pol/deca_sc.inp.out srun: Job 3922106 step creation temporarily disabled, retrying (Requested nodes are busy) srun: Job 3922106 step creation still disabled, retrying (Requested nodes are busy) srun: Job 3922106 step creation still disabled, retrying (Requested nodes are busy) srun: Job 3922106 step creation still disabled, retrying (Requested nodes are busy) srun: Job 3922106 step creation still disabled, retrying (Requested nodes are busy) srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/Fist/regtest-pol/ethanol_cg.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/Fist/regtest-pol/ethanol_sc.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/Fist/regtest-pol/nacl_cg.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/Fist/regtest-pol/nacl_sc.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/Fist/regtest-pol/quartz_cg.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/Fist/regtest-pol/quartz_sc.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/Fist/regtest-pol/flibe.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/Fist/regtest-pol/fli_small1.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/Fist/regtest-pol/fli_small2.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/Fist/regtest-pol/fli_small3.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/Fist/regtest-pol/KCl.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/SE/regtest-2-1/st.inp.out srun: Job 3922106 step creation temporarily disabled, retrying (Requested nodes are busy) srun: Job 3922106 step creation still disabled, retrying (Requested nodes are busy) srun: Job 3922106 step creation still disabled, retrying (Requested nodes are busy) srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/SE/regtest-2-1/ch4-ot.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/SE/regtest-2-1/h2o_lsd-ot.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/SE/regtest-2-1/O-ROKS.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/SE/regtest-2-1/O2-ROKS.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/SE/regtest-2-1/NO2-ROKS.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/SE/regtest-2-1/hf_z.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/SE/regtest-2-1/h2o_meta.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/SE/regtest-2-1/H2O-PDDG.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/SE/regtest-2-1/b2h6_pm6.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/SE/regtest-2-1/ch2o_pm6.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/SE/regtest-2-1/hcn_pm6.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/SE/regtest-2-1/md.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/SE/regtest-2-1/O2-ROKS-PM6.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/SE/regtest-2-1/hcl.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/SE/regtest-2-1/hcl_ot.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/SE/regtest-2-1/hcl_z.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/QS/regtest-epr-1/NO2-EPR-1.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/QS/regtest-epr-1/NO2-EPR-2.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/QS/regtest-epr-1/NO2-EPR-3.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/QS/regtest-epr-1/NO2-EPR-keys-1.inp.out srun: error: Unable to create step for job 3922106: 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-2022-03-28_20-22-45/QS/regtest-epr-1/H2Om.inp.out srun: error: Unable to create step for job 3922106: 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=223.30, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=93.89, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=81.35, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=65.66, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=51.16, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=38.35, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 51 Number of WRONG tests 0 Number of CORRECT tests 1428 Total number of tests 1479 Summary: correct: 1428 / 1479; failed: 51; 48min Status: FAILED *************************** Testing ended ****************************** Finished batch job rt-Linux-gnu-x86_64-latest-mpich-psmp with the job id 3922106 (merlin) on cluster merlin6 after 3601 seconds at Mon Mar 28 21:11:07 CEST 2022